Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:56:25 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 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 37 29 8 1821 1266 189 Max 38 30 9 1829 1283 196 Sum 2729 2135 601 131493 91703 13815 bravais-lattice index = 14 lattice parameter (alat) = 13.4053 a.u. unit-cell volume = 2902.5417 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 13.405338 celldm(2)= 0.986185 celldm(3)= 1.293214 celldm(4)= 0.327795 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 0.986185 0.000000 ) a(3) = ( 0.000000 0.423909 1.221762 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.014008 -0.351826 ) b(3) = ( 0.000000 0.000000 0.818490 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 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. # 3 for Se read from file: /users/gautes/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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 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 [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 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.2728300), wk = 0.0416667 k( 3) = ( 0.0000000 0.2535021 -0.0879564), wk = 0.0416667 k( 4) = ( 0.0000000 0.2535021 0.1848735), wk = 0.0416667 k( 5) = ( 0.0000000 0.2535021 -0.3607864), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5070042 0.1759129), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5070042 0.4487428), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2728300), wk = 0.0833333 k( 10) = ( 0.2500000 0.2535021 -0.0879564), wk = 0.0833333 k( 11) = ( 0.2500000 0.2535021 0.1848735), wk = 0.0833333 k( 12) = ( 0.2500000 0.2535021 -0.3607864), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5070042 0.1759129), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5070042 0.4487428), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2728300), wk = 0.0416667 k( 17) = ( -0.5000000 0.2535021 -0.0879564), wk = 0.0416667 k( 18) = ( -0.5000000 0.2535021 0.1848735), wk = 0.0416667 k( 19) = ( -0.5000000 0.2535021 -0.3607864), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5070042 0.1759129), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5070042 0.4487428), 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 = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 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 = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 131493 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 91703 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 328, 116) NL pseudopotentials 0.70 Mb ( 164, 280) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1824) G-vector shells 0.01 Mb ( 1754) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 328, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.99 Mb ( 280, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 95.92984, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 3.2 total cpu time spent up to now is 32.9 secs total energy = -442.62167815 Ry Harris-Foulkes estimate = -442.81207302 Ry estimated scf accuracy < 0.36131952 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 4.2 total cpu time spent up to now is 46.9 secs total energy = -442.69006288 Ry Harris-Foulkes estimate = -442.75584344 Ry estimated scf accuracy < 0.11400064 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.5 total cpu time spent up to now is 59.1 secs total energy = -442.71802411 Ry Harris-Foulkes estimate = -442.72865354 Ry estimated scf accuracy < 0.02242843 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 6.5 total cpu time spent up to now is 74.4 secs total energy = -442.72391113 Ry Harris-Foulkes estimate = -442.72527190 Ry estimated scf accuracy < 0.00405008 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-06, avg # of iterations = 6.3 total cpu time spent up to now is 89.6 secs total energy = -442.72461894 Ry Harris-Foulkes estimate = -442.72487504 Ry estimated scf accuracy < 0.00058413 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-07, avg # of iterations = 3.2 total cpu time spent up to now is 101.2 secs total energy = -442.72476526 Ry Harris-Foulkes estimate = -442.72478305 Ry estimated scf accuracy < 0.00006040 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 111.6 secs total energy = -442.72478208 Ry Harris-Foulkes estimate = -442.72478426 Ry estimated scf accuracy < 0.00000938 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 2.2 total cpu time spent up to now is 122.9 secs total energy = -442.72478464 Ry Harris-Foulkes estimate = -442.72478455 Ry estimated scf accuracy < 0.00000068 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 134.6 secs total energy = -442.72478486 Ry Harris-Foulkes estimate = -442.72478484 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 147.3 secs total energy = -442.72478489 Ry Harris-Foulkes estimate = -442.72478489 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 157.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11439 PWs) bands (ev): -21.3663 -21.3663 -21.3606 -21.3606 -20.9642 -20.9642 -20.9497 -20.9497 -8.1511 -8.1511 -8.1205 -8.1205 -7.7696 -7.7696 -7.7604 -7.7604 -7.4217 -7.4217 -7.2018 -7.2018 -6.6326 -6.6326 -6.3326 -6.3326 -6.3093 -6.3093 -6.1267 -6.1267 -6.1004 -6.1004 -5.9546 -5.9546 -5.8637 -5.8637 -5.8011 -5.8011 -5.6912 -5.6912 -5.5808 -5.5808 -5.4876 -5.4876 -5.2419 -5.2419 -5.1494 -5.1494 -4.9971 -4.9971 -1.5962 -1.5962 -1.2962 -1.2962 1.8488 1.8488 2.2717 2.2717 2.3702 2.3702 2.3901 2.3901 2.7385 2.7385 2.8779 2.8779 3.3678 3.3678 3.6771 3.6771 4.0079 4.0079 4.1202 4.1202 4.2314 4.2314 4.3901 4.3901 4.4533 4.4533 4.5203 4.5203 4.7687 4.7687 4.8666 4.8666 5.1265 5.1265 5.2829 5.2829 5.4770 5.4770 5.5134 5.5134 5.5524 5.5524 5.9092 5.9092 7.4002 7.4002 7.9779 7.9779 8.7721 8.7721 9.0815 9.0815 9.2574 9.2574 9.2901 9.2901 9.4030 9.4030 9.4209 9.4209 9.7268 9.7268 9.8932 9.8932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2728 ( 11470 PWs) bands (ev): -21.3662 -21.3662 -21.3606 -21.3606 -20.9643 -20.9643 -20.9498 -20.9498 -8.1413 -8.1413 -8.1197 -8.1197 -7.8217 -7.8217 -7.7567 -7.7567 -7.3712 -7.3712 -7.2322 -7.2322 -6.5446 -6.5446 -6.3733 -6.3733 -6.2669 -6.2669 -6.1799 -6.1799 -6.1010 -6.1010 -5.9818 -5.9818 -5.8617 -5.8617 -5.7923 -5.7923 -5.6348 -5.6348 -5.4936 -5.4936 -5.4426 -5.4426 -5.2920 -5.2920 -5.2266 -5.2266 -5.1063 -5.1063 -1.5182 -1.5182 -1.3610 -1.3610 1.9914 1.9914 2.2892 2.2892 2.3531 2.3531 2.4808 2.4808 2.7174 2.7174 2.9289 2.9289 3.5684 3.5684 3.8673 3.8673 4.0321 4.0321 4.0810 4.0810 4.1758 4.1758 4.2990 4.2990 4.4596 4.4596 4.5028 4.5028 4.5611 4.5611 4.8537 4.8537 4.9856 4.9856 5.1250 5.1250 5.2243 5.2243 5.3055 5.3055 5.6208 5.6208 5.8355 5.8355 7.6365 7.6365 7.9212 7.9212 8.8671 8.8671 9.1178 9.1178 9.2629 9.2629 9.4880 9.4880 9.6111 9.6111 9.8447 9.8447 9.8713 9.8713 9.9728 9.9728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535-0.0880 ( 11488 PWs) bands (ev): -21.3654 -21.3654 -21.3614 -21.3614 -20.9637 -20.9637 -20.9501 -20.9501 -8.1572 -8.1572 -8.1245 -8.1245 -7.8405 -7.8405 -7.7837 -7.7837 -7.3751 -7.3751 -7.1974 -7.1974 -6.6173 -6.6173 -6.3652 -6.3652 -6.2629 -6.2629 -6.1158 -6.1158 -6.0191 -6.0191 -5.9439 -5.9439 -5.8352 -5.8352 -5.8035 -5.8035 -5.7078 -5.7078 -5.6252 -5.6252 -5.4389 -5.4389 -5.3157 -5.3157 -5.1485 -5.1485 -4.9988 -4.9988 -1.5480 -1.5480 -1.2994 -1.2994 1.9123 1.9123 2.2301 2.2301 2.3897 2.3897 2.4403 2.4403 2.6078 2.6078 2.8602 2.8602 3.3087 3.3087 3.8213 3.8213 4.0111 4.0111 4.1993 4.1993 4.3799 4.3799 4.4276 4.4276 4.5482 4.5482 4.5852 4.5852 4.7128 4.7128 4.7868 4.7868 4.8656 4.8656 5.0075 5.0075 5.3008 5.3008 5.4506 5.4506 5.5320 5.5320 5.8072 5.8072 7.5646 7.5646 7.8442 7.8442 8.6546 8.6546 8.9498 8.9498 9.2094 9.2094 9.3529 9.3529 9.5186 9.5186 9.5619 9.5619 9.6754 9.6754 9.9449 9.9450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535 0.1849 ( 11488 PWs) bands (ev): -21.3654 -21.3654 -21.3614 -21.3614 -20.9638 -20.9638 -20.9502 -20.9502 -8.1279 -8.1279 -8.1161 -8.1161 -7.8595 -7.8595 -7.7818 -7.7818 -7.3683 -7.3683 -7.1977 -7.1977 -6.5892 -6.5892 -6.4644 -6.4644 -6.3098 -6.3098 -6.1791 -6.1791 -6.0756 -6.0756 -6.0072 -6.0072 -5.8455 -5.8455 -5.6768 -5.6768 -5.6094 -5.6094 -5.5097 -5.5097 -5.4143 -5.4143 -5.3219 -5.3219 -5.1906 -5.1906 -5.0154 -5.0154 -1.4381 -1.4381 -1.3937 -1.3937 1.9729 1.9729 2.1527 2.1527 2.2863 2.2863 2.3549 2.3549 2.6317 2.6317 2.8227 2.8227 3.4206 3.4206 3.8456 3.8456 4.0032 4.0032 4.0840 4.0840 4.2205 4.2205 4.2644 4.2644 4.5394 4.5394 4.5963 4.5963 4.7122 4.7122 4.8790 4.8790 5.0294 5.0294 5.2586 5.2586 5.3472 5.3472 5.4303 5.4303 5.5359 5.5359 5.8264 5.8264 7.7130 7.7130 7.9094 7.9094 8.9251 8.9251 8.9753 8.9753 9.0918 9.0918 9.2792 9.2792 9.6386 9.6386 9.7776 9.7776 9.8770 9.8770 9.9619 9.9620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535-0.3608 ( 11500 PWs) bands (ev): -21.3654 -21.3654 -21.3614 -21.3614 -20.9638 -20.9638 -20.9502 -20.9502 -8.1555 -8.1555 -8.1150 -8.1150 -7.8678 -7.8678 -7.7766 -7.7766 -7.3431 -7.3431 -7.2227 -7.2227 -6.5419 -6.5419 -6.3972 -6.3972 -6.3096 -6.3096 -6.1873 -6.1873 -6.0338 -6.0338 -5.9565 -5.9565 -5.8128 -5.8128 -5.7839 -5.7839 -5.5998 -5.5998 -5.5036 -5.5036 -5.4475 -5.4475 -5.3400 -5.3400 -5.1959 -5.1959 -5.1153 -5.1153 -1.5137 -1.5137 -1.3128 -1.3128 1.9829 1.9829 2.2817 2.2817 2.3260 2.3260 2.5032 2.5032 2.5978 2.5978 2.8948 2.8948 3.6196 3.6196 3.8787 3.8787 3.9756 3.9756 4.0639 4.0639 4.1225 4.1225 4.3086 4.3086 4.4924 4.4924 4.5583 4.5583 4.7033 4.7033 4.8078 4.8078 4.8684 4.8684 4.9647 4.9647 5.2205 5.2205 5.3932 5.3932 5.6201 5.6201 5.7496 5.7496 7.6442 7.6442 7.9808 7.9808 8.5710 8.5710 9.1547 9.1547 9.2995 9.2995 9.4276 9.4276 9.4654 9.4654 9.7802 9.7802 9.9776 9.9777 9.9974 9.9974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5070 0.1759 ( 11448 PWs) bands (ev): -21.3636 -21.3636 -21.3633 -21.3633 -20.9632 -20.9632 -20.9505 -20.9505 -8.1510 -8.1510 -8.1486 -8.1486 -7.8511 -7.8511 -7.8480 -7.8480 -7.3077 -7.3077 -7.2258 -7.2258 -6.5795 -6.5795 -6.3809 -6.3809 -6.2691 -6.2691 -6.0542 -6.0542 -6.0084 -6.0084 -5.9563 -5.9563 -5.8151 -5.8151 -5.7526 -5.7526 -5.7326 -5.7326 -5.6219 -5.6219 -5.4345 -5.4345 -5.3467 -5.3467 -5.1219 -5.1219 -5.0516 -5.0516 -1.4740 -1.4740 -1.3310 -1.3310 1.9775 1.9775 2.1257 2.1257 2.4806 2.4806 2.4814 2.4814 2.5105 2.5105 2.8413 2.8413 3.4467 3.4467 3.7845 3.7845 4.0069 4.0069 4.2532 4.2532 4.3512 4.3512 4.3842 4.3842 4.4210 4.4210 4.5941 4.5941 4.7423 4.7423 4.8175 4.8175 4.8756 4.8756 4.9621 4.9621 5.1492 5.1492 5.2894 5.2894 5.5661 5.5661 5.7273 5.7273 7.4825 7.4825 8.0175 8.0175 8.3206 8.3206 8.7668 8.7668 9.0379 9.0379 9.1590 9.1590 9.4032 9.4032 9.5399 9.5399 9.7481 9.7481 10.3746 10.3748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5070 0.4487 ( 11474 PWs) bands (ev): -21.3635 -21.3635 -21.3632 -21.3632 -20.9633 -20.9633 -20.9506 -20.9506 -8.1426 -8.1426 -8.1128 -8.1128 -7.8669 -7.8669 -7.8434 -7.8434 -7.2859 -7.2859 -7.2400 -7.2400 -6.5764 -6.5764 -6.4848 -6.4848 -6.3226 -6.3226 -6.1943 -6.1943 -6.0553 -6.0553 -5.9734 -5.9734 -5.8250 -5.8250 -5.7145 -5.7145 -5.5335 -5.5335 -5.4841 -5.4841 -5.3926 -5.3926 -5.3380 -5.3380 -5.1996 -5.1996 -5.0396 -5.0396 -1.4495 -1.4495 -1.3289 -1.3289 1.9951 1.9951 2.1390 2.1390 2.2595 2.2595 2.3035 2.3035 2.5391 2.5391 2.7806 2.7806 3.6049 3.6049 3.7789 3.7789 3.9662 3.9662 4.0051 4.0051 4.0243 4.0243 4.3798 4.3798 4.5356 4.5356 4.7494 4.7494 4.8011 4.8011 4.9382 4.9382 5.0338 5.0338 5.1305 5.1305 5.2230 5.2230 5.4117 5.4117 5.6243 5.6243 5.6777 5.6777 7.6327 7.6327 8.0894 8.0894 8.6194 8.6194 8.9576 8.9576 9.0835 9.0835 9.5209 9.5209 9.6386 9.6386 9.7285 9.7285 9.7504 9.7504 9.8901 9.8901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 11474 PWs) bands (ev): -21.3654 -21.3654 -21.3614 -21.3614 -20.9621 -20.9621 -20.9518 -20.9518 -8.1501 -8.1501 -8.1109 -8.1109 -7.7995 -7.7995 -7.7703 -7.7703 -7.3679 -7.3679 -7.2103 -7.2103 -6.6369 -6.6369 -6.4164 -6.4164 -6.3113 -6.3113 -6.1878 -6.1878 -6.1190 -6.1190 -6.0001 -6.0001 -5.8329 -5.8329 -5.7940 -5.7940 -5.6642 -5.6642 -5.5110 -5.5110 -5.3878 -5.3878 -5.2560 -5.2560 -5.1471 -5.1471 -5.0338 -5.0338 -1.4358 -1.4358 -1.2205 -1.2205 1.9577 1.9577 2.2683 2.2683 2.3501 2.3501 2.4127 2.4127 2.6557 2.6557 2.7137 2.7137 3.5477 3.5477 3.6177 3.6177 3.8635 3.8635 4.1744 4.1744 4.3028 4.3028 4.3704 4.3704 4.4305 4.4305 4.6136 4.6136 4.7061 4.7061 4.8028 4.8028 4.9259 4.9259 5.0684 5.0684 5.1106 5.1106 5.3026 5.3026 5.4283 5.4283 5.4987 5.4987 7.8314 7.8314 8.2554 8.2554 9.0893 9.0893 9.1298 9.1298 9.2890 9.2890 9.3134 9.3134 9.4843 9.4843 9.7945 9.7945 10.0000 10.0001 10.0132 10.0132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2728 ( 11467 PWs) bands (ev): -21.3654 -21.3654 -21.3614 -21.3614 -20.9622 -20.9622 -20.9519 -20.9519 -8.1475 -8.1475 -8.1147 -8.1147 -7.8267 -7.8267 -7.7618 -7.7618 -7.3463 -7.3463 -7.2253 -7.2253 -6.6051 -6.6051 -6.4189 -6.4189 -6.2757 -6.2757 -6.2084 -6.2084 -6.1003 -6.1003 -5.9961 -5.9961 -5.8417 -5.8417 -5.7246 -5.7246 -5.6202 -5.6202 -5.5311 -5.5311 -5.4002 -5.4002 -5.2877 -5.2877 -5.2165 -5.2165 -5.1083 -5.1083 -1.3678 -1.3678 -1.2537 -1.2537 2.0668 2.0668 2.3112 2.3112 2.3509 2.3509 2.4116 2.4116 2.6935 2.6935 2.7984 2.7984 3.6232 3.6232 3.7885 3.7885 3.8827 3.8827 4.0575 4.0575 4.2009 4.2009 4.3075 4.3075 4.4965 4.4965 4.5634 4.5634 4.7091 4.7091 4.7519 4.7519 4.7982 4.7982 4.9595 4.9595 5.0809 5.0809 5.2172 5.2172 5.3048 5.3048 5.4653 5.4653 7.8311 7.8311 8.0999 8.0999 8.9805 8.9805 9.1753 9.1753 9.3404 9.3404 9.6248 9.6248 9.7404 9.7404 9.7750 9.7750 10.0595 10.0595 10.1458 10.1458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535-0.0880 ( 11476 PWs) bands (ev): -21.3648 -21.3648 -21.3620 -21.3620 -20.9617 -20.9617 -20.9521 -20.9521 -8.1576 -8.1576 -8.1163 -8.1163 -7.8676 -7.8676 -7.7936 -7.7936 -7.3343 -7.3343 -7.1800 -7.1800 -6.6497 -6.6497 -6.4289 -6.4289 -6.2513 -6.2513 -6.1481 -6.1481 -6.0728 -6.0728 -5.9711 -5.9711 -5.8571 -5.8571 -5.7742 -5.7742 -5.6733 -5.6733 -5.5519 -5.5519 -5.3647 -5.3647 -5.3031 -5.3031 -5.1974 -5.1974 -4.9998 -4.9998 -1.3881 -1.3881 -1.2046 -1.2046 1.9596 1.9596 2.2421 2.2421 2.3508 2.3508 2.4647 2.4647 2.5377 2.5377 2.8265 2.8265 3.4527 3.4527 3.7136 3.7136 3.8490 3.8490 4.1753 4.1753 4.3606 4.3606 4.4360 4.4360 4.4814 4.4814 4.5426 4.5426 4.6552 4.6552 4.7433 4.7433 4.8386 4.8386 4.9977 4.9977 5.1092 5.1092 5.1680 5.1680 5.2843 5.2843 5.4884 5.4884 7.8272 7.8272 8.1500 8.1500 8.7090 8.7090 8.9889 8.9889 9.1848 9.1848 9.4533 9.4533 9.6088 9.6088 9.8480 9.8480 9.9390 9.9390 10.1105 10.1105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535 0.1849 ( 11498 PWs) bands (ev): -21.3648 -21.3648 -21.3620 -21.3620 -20.9618 -20.9618 -20.9522 -20.9522 -8.1389 -8.1389 -8.1073 -8.1073 -7.8648 -7.8648 -7.7823 -7.7823 -7.3506 -7.3506 -7.1932 -7.1932 -6.6260 -6.6260 -6.4630 -6.4630 -6.3386 -6.3386 -6.2094 -6.2094 -6.1345 -6.1345 -6.0790 -6.0790 -5.7590 -5.7590 -5.6271 -5.6271 -5.5709 -5.5709 -5.4938 -5.4938 -5.3810 -5.3810 -5.3060 -5.3060 -5.2133 -5.2133 -5.0347 -5.0347 -1.3076 -1.3076 -1.2767 -1.2767 1.9880 1.9880 2.2326 2.2326 2.2555 2.2555 2.3005 2.3005 2.6621 2.6621 2.7205 2.7205 3.5117 3.5117 3.7528 3.7528 3.8656 3.8656 4.0733 4.0733 4.1882 4.1882 4.3771 4.3771 4.5460 4.5460 4.6321 4.6321 4.7171 4.7171 4.7917 4.7917 4.8771 4.8771 4.9860 4.9860 5.1472 5.1472 5.2459 5.2459 5.3397 5.3397 5.4574 5.4574 7.9709 7.9709 8.2941 8.2941 9.0950 9.0950 9.1108 9.1108 9.2570 9.2570 9.4288 9.4288 9.5703 9.5703 9.8486 9.8486 10.0491 10.0491 10.1643 10.1644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535-0.3608 ( 11482 PWs) bands (ev): -21.3648 -21.3648 -21.3620 -21.3620 -20.9618 -20.9618 -20.9521 -20.9521 -8.1584 -8.1584 -8.1142 -8.1142 -7.8770 -7.8770 -7.7821 -7.7821 -7.3270 -7.3270 -7.1948 -7.1948 -6.6158 -6.6158 -6.4643 -6.4643 -6.2617 -6.2617 -6.1785 -6.1785 -6.0589 -6.0589 -5.9720 -5.9720 -5.7953 -5.7953 -5.7480 -5.7480 -5.6275 -5.6275 -5.5398 -5.5398 -5.3911 -5.3911 -5.3148 -5.3148 -5.2160 -5.2160 -5.0866 -5.0866 -1.3559 -1.3559 -1.2035 -1.2035 2.0690 2.0690 2.2067 2.2067 2.2699 2.2699 2.4711 2.4711 2.6362 2.6362 2.8737 2.8737 3.5774 3.5774 3.8339 3.8339 3.9133 3.9133 4.0150 4.0150 4.0400 4.0400 4.3182 4.3182 4.4902 4.4902 4.5719 4.5719 4.7078 4.7078 4.7943 4.7943 4.8486 4.8486 4.9777 4.9777 5.0721 5.0721 5.1488 5.1488 5.2656 5.2656 5.4075 5.4075 7.8677 7.8677 8.1324 8.1324 8.7253 8.7253 9.0253 9.0253 9.2657 9.2657 9.5572 9.5572 9.6120 9.6120 9.8728 9.8728 10.0544 10.0544 10.1824 10.1824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5070 0.1759 ( 11470 PWs) bands (ev): -21.3635 -21.3635 -21.3633 -21.3633 -20.9613 -20.9613 -20.9524 -20.9524 -8.1632 -8.1632 -8.1309 -8.1309 -7.8949 -7.8949 -7.8422 -7.8422 -7.2716 -7.2716 -7.1881 -7.1881 -6.6418 -6.6418 -6.4454 -6.4454 -6.1942 -6.1942 -6.1428 -6.1428 -6.0247 -6.0247 -5.9366 -5.9366 -5.8477 -5.8477 -5.7817 -5.7817 -5.7207 -5.7207 -5.5506 -5.5506 -5.3596 -5.3596 -5.3019 -5.3019 -5.2212 -5.2212 -5.0176 -5.0176 -1.3236 -1.3236 -1.2070 -1.2070 1.9876 1.9876 2.1300 2.1300 2.3904 2.3904 2.4118 2.4118 2.5927 2.5927 2.8965 2.8965 3.5747 3.5747 3.6311 3.6311 3.8410 3.8410 4.0388 4.0388 4.3042 4.3042 4.4237 4.4237 4.5478 4.5478 4.5753 4.5753 4.6800 4.6800 4.7381 4.7381 4.8274 4.8274 4.9736 4.9736 5.0638 5.0638 5.1549 5.1549 5.2277 5.2277 5.2820 5.2820 7.7366 7.7366 8.1424 8.1424 8.3945 8.3945 8.7395 8.7395 9.1485 9.1485 9.3972 9.3972 9.5109 9.5109 9.8013 9.8013 9.9632 9.9632 10.4042 10.4042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5070 0.4487 ( 11496 PWs) bands (ev): -21.3635 -21.3635 -21.3632 -21.3632 -20.9614 -20.9614 -20.9524 -20.9524 -8.1478 -8.1478 -8.1106 -8.1106 -7.8845 -7.8845 -7.8360 -7.8360 -7.2848 -7.2848 -7.2056 -7.2056 -6.6302 -6.6302 -6.5028 -6.5028 -6.3123 -6.3123 -6.2066 -6.2066 -6.1169 -6.1169 -6.0274 -6.0274 -5.7691 -5.7691 -5.6709 -5.6709 -5.5558 -5.5558 -5.4441 -5.4441 -5.3663 -5.3663 -5.2937 -5.2937 -5.2239 -5.2239 -5.0501 -5.0501 -1.3092 -1.3092 -1.2122 -1.2122 2.0272 2.0272 2.1149 2.1149 2.1596 2.1596 2.3431 2.3431 2.5966 2.5966 2.7665 2.7665 3.5610 3.5610 3.7043 3.7043 3.8880 3.8880 4.0316 4.0316 4.0908 4.0908 4.3630 4.3630 4.5498 4.5498 4.7229 4.7229 4.7609 4.7609 4.8222 4.8222 4.9004 4.9004 4.9943 4.9943 5.0730 5.0730 5.2174 5.2174 5.2527 5.2527 5.4155 5.4155 8.0007 8.0007 8.2954 8.2954 8.7330 8.7330 9.0524 9.0524 9.2915 9.2915 9.5496 9.5496 9.6241 9.6241 9.6532 9.6532 9.8400 9.8400 9.9452 9.9452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11446 PWs) bands (ev): -21.3634 -21.3634 -21.3634 -21.3634 -20.9569 -20.9569 -20.9569 -20.9569 -8.1279 -8.1279 -8.1279 -8.1279 -7.7990 -7.7990 -7.7990 -7.7990 -7.2707 -7.2707 -7.2707 -7.2707 -6.5512 -6.5512 -6.5512 -6.5512 -6.3063 -6.3063 -6.3063 -6.3063 -6.1003 -6.1003 -6.1003 -6.1003 -5.7482 -5.7482 -5.7482 -5.7482 -5.5794 -5.5794 -5.5794 -5.5794 -5.2541 -5.2541 -5.2541 -5.2541 -5.1213 -5.1213 -5.1213 -5.1213 -1.2083 -1.2083 -1.2083 -1.2083 2.1783 2.1783 2.1783 2.1783 2.3073 2.3073 2.3073 2.3073 2.7308 2.7308 2.7308 2.7308 3.5709 3.5709 3.5709 3.5709 3.9461 3.9461 3.9461 3.9461 4.2253 4.2253 4.2253 4.2253 4.3855 4.3855 4.3855 4.3855 4.6074 4.6074 4.6074 4.6074 4.9184 4.9184 4.9184 4.9184 5.1790 5.1790 5.1790 5.1790 5.3855 5.3855 5.3855 5.3855 8.2140 8.2140 8.2140 8.2140 9.1825 9.1825 9.1825 9.1825 9.4524 9.4524 9.4524 9.4524 9.6876 9.6876 9.6876 9.6876 10.0685 10.0685 10.0685 10.0685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2728 ( 11460 PWs) bands (ev): -21.3633 -21.3633 -21.3633 -21.3633 -20.9570 -20.9570 -20.9570 -20.9570 -8.1378 -8.1378 -8.1303 -8.1303 -7.8039 -7.8039 -7.7916 -7.7916 -7.2722 -7.2722 -7.2692 -7.2692 -6.5699 -6.5699 -6.5528 -6.5528 -6.2811 -6.2811 -6.2473 -6.2473 -6.0791 -6.0791 -6.0474 -6.0474 -5.7702 -5.7702 -5.7073 -5.7073 -5.5864 -5.5864 -5.5679 -5.5679 -5.3308 -5.3308 -5.3250 -5.3250 -5.1628 -5.1628 -5.1371 -5.1371 -1.1836 -1.1836 -1.1744 -1.1744 2.2240 2.2240 2.2254 2.2254 2.3408 2.3408 2.3559 2.3559 2.7314 2.7314 2.7400 2.7400 3.6547 3.6547 3.6856 3.6856 3.8906 3.8906 3.9208 3.9208 4.1868 4.1868 4.2198 4.2198 4.3318 4.3318 4.3458 4.3458 4.6254 4.6254 4.6322 4.6322 4.8481 4.8481 4.8621 4.8621 5.1306 5.1306 5.1405 5.1405 5.3010 5.3010 5.3127 5.3127 8.0394 8.0394 8.0520 8.0520 9.0734 9.0734 9.0876 9.0876 9.6049 9.6049 9.6095 9.6095 9.7289 9.7289 9.7497 9.7497 10.0617 10.0617 10.0782 10.0782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535-0.0880 ( 11470 PWs) bands (ev): -21.3634 -21.3634 -21.3634 -21.3634 -20.9569 -20.9569 -20.9569 -20.9569 -8.1450 -8.1450 -8.1275 -8.1275 -7.8754 -7.8754 -7.8134 -7.8134 -7.2795 -7.2795 -7.1787 -7.1787 -6.6085 -6.6085 -6.5760 -6.5760 -6.2303 -6.2303 -6.2028 -6.2028 -6.0833 -6.0833 -6.0359 -6.0359 -5.8314 -5.8314 -5.7137 -5.7137 -5.6287 -5.6287 -5.5430 -5.5430 -5.3497 -5.3497 -5.3181 -5.3181 -5.1131 -5.1131 -5.0518 -5.0518 -1.1692 -1.1692 -1.1640 -1.1640 2.1033 2.1033 2.1105 2.1105 2.3636 2.3636 2.3687 2.3687 2.7546 2.7546 2.7556 2.7556 3.5652 3.5652 3.6241 3.6241 3.8059 3.8059 3.8247 3.8247 4.2275 4.2275 4.2637 4.2637 4.3929 4.3929 4.4493 4.4493 4.6331 4.6331 4.6414 4.6414 4.8585 4.8585 4.8645 4.8645 5.0532 5.0532 5.1335 5.1335 5.3201 5.3201 5.3453 5.3453 8.1260 8.1260 8.1339 8.1339 8.8725 8.8725 8.8817 8.8817 9.4414 9.4414 9.4649 9.4649 9.8023 9.8023 9.8073 9.8074 10.0739 10.0739 10.0754 10.0754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535 0.1849 ( 11492 PWs) bands (ev): -21.3633 -21.3633 -21.3633 -21.3633 -20.9570 -20.9570 -20.9569 -20.9569 -8.1324 -8.1324 -8.1214 -8.1214 -7.8538 -7.8538 -7.7951 -7.7951 -7.3110 -7.3110 -7.2108 -7.2108 -6.5966 -6.5966 -6.5444 -6.5444 -6.3558 -6.3558 -6.2516 -6.2516 -6.1636 -6.1636 -6.1247 -6.1247 -5.6781 -5.6781 -5.6435 -5.6435 -5.4959 -5.4959 -5.4790 -5.4790 -5.3387 -5.3387 -5.3295 -5.3295 -5.1717 -5.1717 -5.0850 -5.0850 -1.1689 -1.1689 -1.1639 -1.1639 2.0682 2.0682 2.0694 2.0694 2.3747 2.3747 2.3751 2.3751 2.6591 2.6591 2.6596 2.6596 3.5707 3.5707 3.6185 3.6185 3.8815 3.8815 3.9146 3.9146 4.1830 4.1830 4.2068 4.2068 4.3757 4.3757 4.4011 4.4011 4.6679 4.6679 4.7019 4.7019 4.9229 4.9229 4.9624 4.9624 5.1267 5.1267 5.1404 5.1404 5.2630 5.2630 5.2773 5.2773 8.3024 8.3024 8.3137 8.3137 9.3183 9.3183 9.3308 9.3308 9.5487 9.5488 9.5646 9.5646 9.6679 9.6679 9.6898 9.6898 9.9545 9.9545 9.9629 9.9629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2535-0.3608 ( 11484 PWs) bands (ev): -21.3633 -21.3633 -21.3633 -21.3633 -20.9569 -20.9569 -20.9569 -20.9569 -8.1517 -8.1517 -8.1283 -8.1283 -7.8718 -7.8718 -7.7983 -7.7983 -7.2881 -7.2881 -7.1886 -7.1886 -6.5998 -6.5998 -6.5926 -6.5926 -6.2408 -6.2408 -6.1866 -6.1866 -6.0696 -6.0696 -5.9955 -5.9955 -5.7874 -5.7874 -5.7316 -5.7316 -5.5846 -5.5846 -5.5767 -5.5767 -5.3743 -5.3743 -5.3194 -5.3194 -5.1573 -5.1573 -5.0950 -5.0950 -1.1478 -1.1478 -1.1383 -1.1383 2.1420 2.1420 2.1427 2.1427 2.3418 2.3418 2.3688 2.3688 2.7433 2.7433 2.7708 2.7708 3.6155 3.6155 3.6596 3.6596 3.8372 3.8372 3.9033 3.9033 4.2081 4.2081 4.2185 4.2185 4.2878 4.2878 4.2982 4.2982 4.6492 4.6492 4.7263 4.7263 4.8823 4.8823 4.8856 4.8856 5.0869 5.0869 5.1169 5.1169 5.2208 5.2208 5.2441 5.2441 8.0598 8.0598 8.0861 8.0861 8.9991 8.9991 9.0161 9.0161 9.2598 9.2598 9.2602 9.2602 9.9000 9.9000 9.9076 9.9076 10.1356 10.1356 10.1614 10.1614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5070 0.1759 ( 11452 PWs) bands (ev): -21.3634 -21.3634 -21.3634 -21.3634 -20.9568 -20.9568 -20.9568 -20.9568 -8.1481 -8.1481 -8.1481 -8.1481 -7.8826 -7.8826 -7.8826 -7.8826 -7.1911 -7.1911 -7.1911 -7.1911 -6.6127 -6.6127 -6.6127 -6.6127 -6.1795 -6.1795 -6.1795 -6.1795 -5.9624 -5.9624 -5.9624 -5.9624 -5.8307 -5.8307 -5.8307 -5.8307 -5.6280 -5.6280 -5.6280 -5.6280 -5.3219 -5.3219 -5.3219 -5.3219 -5.0896 -5.0896 -5.0896 -5.0896 -1.1247 -1.1247 -1.1247 -1.1247 2.1151 2.1151 2.1151 2.1151 2.2742 2.2742 2.2742 2.2742 2.8499 2.8499 2.8499 2.8499 3.6096 3.6096 3.6096 3.6096 3.7215 3.7215 3.7215 3.7215 4.2729 4.2729 4.2729 4.2729 4.4780 4.4780 4.4780 4.4780 4.6795 4.6795 4.6795 4.6795 4.7515 4.7515 4.7515 4.7515 5.0705 5.0705 5.0705 5.0705 5.2033 5.2033 5.2033 5.2033 7.9931 7.9931 7.9931 7.9931 8.7053 8.7053 8.7053 8.7053 9.3287 9.3287 9.3288 9.3288 9.9478 9.9478 9.9478 9.9478 10.3340 10.3340 10.3340 10.3340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5070 0.4487 ( 11524 PWs) bands (ev): -21.3633 -21.3633 -21.3633 -21.3633 -20.9569 -20.9569 -20.9569 -20.9569 -8.1374 -8.1374 -8.1302 -8.1302 -7.8683 -7.8683 -7.8577 -7.8577 -7.2280 -7.2280 -7.2245 -7.2245 -6.6144 -6.6144 -6.5960 -6.5960 -6.2965 -6.2965 -6.2452 -6.2452 -6.1346 -6.1346 -6.0807 -6.0807 -5.7194 -5.7194 -5.6564 -5.6564 -5.5013 -5.5013 -5.4863 -5.4863 -5.3456 -5.3456 -5.2684 -5.2684 -5.1384 -5.1384 -5.1207 -5.1207 -1.1326 -1.1326 -1.1272 -1.1272 2.0183 2.0183 2.0195 2.0195 2.3520 2.3520 2.3721 2.3721 2.6298 2.6298 2.6501 2.6501 3.5502 3.5502 3.5699 3.5699 3.9228 3.9228 3.9247 3.9247 4.2017 4.2017 4.2413 4.2413 4.3105 4.3105 4.3156 4.3156 4.7451 4.7451 4.7857 4.7857 4.9596 4.9596 4.9692 4.9692 5.0718 5.0718 5.0821 5.0821 5.1897 5.1897 5.1965 5.1965 8.2956 8.2956 8.3297 8.3297 9.0157 9.0157 9.0421 9.0421 9.5352 9.5352 9.5354 9.5354 9.8327 9.8327 9.8338 9.8338 10.0932 10.0932 10.0947 10.0947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4533 ev ! total energy = -442.72478489 Ry Harris-Foulkes estimate = -442.72478489 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.13516085 Ry hartree contribution = 47.74194082 Ry xc contribution = -146.54467336 Ry ewald contribution = -326.78689151 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2GeSe4.save init_run : 3.79s CPU 3.91s WALL ( 1 calls) electrons : 149.58s CPU 151.11s WALL ( 1 calls) Called by init_run: wfcinit : 3.29s CPU 3.36s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 131.15s CPU 132.40s WALL ( 12 calls) sum_band : 17.28s CPU 17.49s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.09s CPU 0.10s WALL ( 12 calls) newd : 0.99s CPU 1.01s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.23s WALL ( 525 calls) cegterg : 128.52s CPU 129.61s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.61s WALL ( 252 calls) addusdens : 0.50s CPU 0.51s WALL ( 12 calls) Called by *egterg: h_psi : 75.40s CPU 76.37s WALL ( 1211 calls) s_psi : 5.16s CPU 5.11s WALL ( 1211 calls) g_psi : 0.10s CPU 0.10s WALL ( 938 calls) cdiaghg : 37.05s CPU 37.18s WALL ( 1169 calls) cegterg:over : 5.76s CPU 5.76s WALL ( 938 calls) cegterg:upda : 3.41s CPU 3.42s WALL ( 938 calls) cegterg:last : 1.32s CPU 1.32s WALL ( 252 calls) cdiaghg:chol : 1.42s CPU 1.49s WALL ( 1169 calls) cdiaghg:inve : 1.12s CPU 1.12s WALL ( 1169 calls) cdiaghg:para : 2.58s CPU 2.61s WALL ( 2338 calls) Called by h_psi: h_psi:vloc : 64.82s CPU 65.78s WALL ( 1211 calls) h_psi:vnl : 10.37s CPU 10.40s WALL ( 1211 calls) add_vuspsi : 5.03s CPU 5.04s WALL ( 1211 calls) General routines calbec : 7.29s CPU 7.32s WALL ( 1463 calls) fft : 0.32s CPU 0.31s WALL ( 366 calls) ffts : 0.07s CPU 0.06s WALL ( 96 calls) fftw : 74.80s CPU 75.89s WALL ( 372136 calls) interpolate : 0.16s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 55.08s CPU 55.96s WALL ( 372598 calls) PWSCF : 2m42.90s CPU 2m47.72s WALL This run was terminated on: 21:59:12 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=