Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:23:33 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 34 31 8 1904 1651 236 Max 35 32 9 1913 1676 245 Sum 2491 2273 629 137421 119679 17377 bravais-lattice index = 14 lattice parameter (alat) = 10.2045 a.u. unit-cell volume = 3035.1125 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 44.0000 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)= 10.204520 celldm(2)= 1.561111 celldm(3)= 1.829630 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.561111 0.000000 ) a(3) = ( 0.000000 0.000000 1.829630 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.640569 -0.000000 ) b(3) = ( 0.000000 0.000000 0.546559 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7805556 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9148148 ) 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7805556 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9148148 ) 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= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1821862), wk = 0.0333333 k( 3) = ( 0.0000000 0.1601423 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1601423 0.1821862), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3202847 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3202847 0.1821862), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1821862), wk = 0.0666667 k( 9) = ( 0.2000000 0.1601423 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2000000 0.1601423 0.1821862), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3202847 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3202847 0.1821862), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1821862), wk = 0.0666667 k( 15) = ( 0.4000000 0.1601423 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.1601423 0.1821862), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3202847 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3202847 0.1821862), wk = 0.0666667 k( 19) = ( -0.2000000 0.1601423 0.0000000), wk = 0.0333333 k( 20) = ( -0.2000000 0.1601423 -0.1821862), wk = 0.0666667 k( 21) = ( -0.4000000 0.1601423 0.0000000), wk = 0.0333333 k( 22) = ( -0.4000000 0.1601423 -0.1821862), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( -0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 22) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 137421 G-vectors FFT dimensions: ( 45, 72, 90) Smooth grid: 119679 G-vectors FFT dimensions: ( 45, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 440, 116) NL pseudopotentials 1.40 Mb ( 220, 416) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1913) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 440, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.47 Mb ( 416, 2, 116) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.86148, renormalised to 96.00000 Starting wfc are 112 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 7.0 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.40E-04, avg # of iterations = 2.9 total cpu time spent up to now is 37.7 secs total energy = -547.94036194 Ry Harris-Foulkes estimate = -548.46965898 Ry estimated scf accuracy < 0.82215435 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 5.5 total cpu time spent up to now is 56.1 secs total energy = -548.02988821 Ry Harris-Foulkes estimate = -548.61687825 Ry estimated scf accuracy < 1.36204731 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 3.0 total cpu time spent up to now is 69.8 secs total energy = -548.29725610 Ry Harris-Foulkes estimate = -548.29971175 Ry estimated scf accuracy < 0.01268680 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 9.3 total cpu time spent up to now is 93.6 secs total energy = -548.30094370 Ry Harris-Foulkes estimate = -548.30370554 Ry estimated scf accuracy < 0.00668717 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-06, avg # of iterations = 2.2 total cpu time spent up to now is 106.6 secs total energy = -548.30216459 Ry Harris-Foulkes estimate = -548.30237218 Ry estimated scf accuracy < 0.00047807 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 3.2 total cpu time spent up to now is 121.8 secs total energy = -548.30228954 Ry Harris-Foulkes estimate = -548.30229680 Ry estimated scf accuracy < 0.00002126 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.1 total cpu time spent up to now is 137.5 secs total energy = -548.30229446 Ry Harris-Foulkes estimate = -548.30229522 Ry estimated scf accuracy < 0.00000326 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 152.6 secs total energy = -548.30229497 Ry Harris-Foulkes estimate = -548.30229508 Ry estimated scf accuracy < 0.00000068 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 167.3 secs total energy = -548.30229505 Ry Harris-Foulkes estimate = -548.30229508 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.5 total cpu time spent up to now is 180.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14935 PWs) bands (ev): -20.5081 -20.5081 -20.4789 -20.4789 -20.4768 -20.4768 -20.4604 -20.4604 -20.0887 -20.0887 -20.0724 -20.0724 -20.0430 -20.0430 -20.0391 -20.0391 -7.2233 -7.2233 -7.1916 -7.1916 -7.1912 -7.1912 -7.1606 -7.1606 -6.8753 -6.8753 -6.8552 -6.8552 -6.7790 -6.7790 -6.6241 -6.6241 -5.3999 -5.3999 -5.2599 -5.2599 -5.2543 -5.2543 -5.2415 -5.2415 -5.2186 -5.2186 -5.2039 -5.2039 -5.1083 -5.1083 -5.0859 -5.0859 -4.9533 -4.9533 -4.8671 -4.8671 -4.7360 -4.7360 -4.7156 -4.7156 -4.6687 -4.6687 -4.6654 -4.6654 -4.5606 -4.5606 -4.5210 -4.5210 1.3061 1.3061 1.8610 1.8610 1.8968 1.8968 1.9641 1.9641 6.1468 6.1468 6.2211 6.2211 6.5586 6.5586 6.6640 6.6640 6.7327 6.7327 6.7996 6.7996 6.8120 6.8120 6.8469 6.8469 6.9226 6.9226 7.3818 7.3818 7.5356 7.5356 7.7527 7.7527 7.8025 7.8025 8.5097 8.5097 8.5388 8.5388 8.6037 8.6037 8.8123 8.8123 9.0197 9.0197 9.0753 9.0753 9.3536 9.3536 9.5088 9.5088 9.6774 9.6774 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 0.8735 0.8735 0.1508 0.1508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1822 ( 14972 PWs) bands (ev): -20.5023 -20.5023 -20.4895 -20.4895 -20.4695 -20.4695 -20.4631 -20.4631 -20.0846 -20.0846 -20.0765 -20.0765 -20.0417 -20.0417 -20.0398 -20.0398 -7.2236 -7.2236 -7.2092 -7.2092 -7.1760 -7.1760 -7.1611 -7.1611 -6.8749 -6.8749 -6.8658 -6.8658 -6.7316 -6.7316 -6.6569 -6.6569 -5.3834 -5.3834 -5.3262 -5.3262 -5.2746 -5.2746 -5.2523 -5.2523 -5.1753 -5.1753 -5.1569 -5.1569 -5.1267 -5.1267 -5.0786 -5.0786 -4.9132 -4.9132 -4.8617 -4.8617 -4.7456 -4.7456 -4.7381 -4.7381 -4.6836 -4.6836 -4.6211 -4.6211 -4.5888 -4.5888 -4.5427 -4.5427 1.4587 1.4587 1.7527 1.7527 1.9030 1.9030 1.9291 1.9291 6.1741 6.1741 6.3011 6.3011 6.3835 6.3835 6.6207 6.6207 6.6528 6.6528 6.7305 6.7305 6.7678 6.7678 6.8152 6.8152 7.1712 7.1712 7.4066 7.4066 7.5095 7.5095 7.6828 7.6828 8.1462 8.1462 8.4256 8.4256 8.4762 8.4762 8.6112 8.6112 8.8059 8.8059 8.8199 8.8199 9.1734 9.1734 9.2672 9.2672 9.3156 9.3156 9.6389 9.6390 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1601-0.0000 ( 14930 PWs) bands (ev): -20.5035 -20.5035 -20.4814 -20.4814 -20.4762 -20.4762 -20.4631 -20.4631 -20.0880 -20.0880 -20.0767 -20.0767 -20.0407 -20.0407 -20.0376 -20.0376 -7.2183 -7.2183 -7.2012 -7.2012 -7.1811 -7.1811 -7.1664 -7.1664 -6.8687 -6.8687 -6.8483 -6.8483 -6.7679 -6.7679 -6.6499 -6.6499 -5.3762 -5.3762 -5.2815 -5.2815 -5.2597 -5.2597 -5.2432 -5.2432 -5.2090 -5.2090 -5.1863 -5.1863 -5.1267 -5.1267 -5.0970 -5.0970 -4.9202 -4.9202 -4.8787 -4.8787 -4.7748 -4.7748 -4.6995 -4.6995 -4.6554 -4.6554 -4.6350 -4.6350 -4.5899 -4.5899 -4.5333 -4.5333 1.4102 1.4102 1.8218 1.8218 1.8953 1.8953 1.9600 1.9600 6.1122 6.1122 6.1490 6.1490 6.3164 6.3164 6.6623 6.6623 6.6812 6.6812 6.7004 6.7004 6.8258 6.8258 6.8801 6.8801 7.0646 7.0646 7.1158 7.1158 7.2371 7.2371 7.7014 7.7014 8.0745 8.0745 8.5540 8.5540 8.6961 8.6961 8.8458 8.8458 8.8897 8.8897 9.2933 9.2933 9.3876 9.3877 9.4057 9.4057 9.4648 9.4648 9.5409 9.5409 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 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1601 0.1822 ( 14958 PWs) bands (ev): -20.4985 -20.4985 -20.4879 -20.4879 -20.4721 -20.4721 -20.4660 -20.4660 -20.0850 -20.0850 -20.0794 -20.0794 -20.0399 -20.0399 -20.0384 -20.0384 -7.2208 -7.2208 -7.2112 -7.2112 -7.1740 -7.1740 -7.1649 -7.1649 -6.8630 -6.8630 -6.8466 -6.8466 -6.7407 -6.7407 -6.6794 -6.6794 -5.3683 -5.3683 -5.3273 -5.3273 -5.2744 -5.2744 -5.2550 -5.2550 -5.1795 -5.1795 -5.1494 -5.1494 -5.1217 -5.1217 -5.0861 -5.0861 -4.9054 -4.9054 -4.8765 -4.8765 -4.7769 -4.7769 -4.7085 -4.7085 -4.6755 -4.6755 -4.6528 -4.6528 -4.5744 -4.5744 -4.5419 -4.5419 1.5412 1.5412 1.7881 1.7881 1.8621 1.8621 1.9180 1.9180 6.0371 6.0371 6.1420 6.1420 6.2740 6.2740 6.3546 6.3546 6.6904 6.6904 6.7512 6.7512 6.8474 6.8474 6.9408 6.9408 7.1299 7.1299 7.3064 7.3064 7.5238 7.5238 7.5639 7.5639 8.1867 8.1867 8.5800 8.5800 8.6004 8.6004 8.7050 8.7050 8.8971 8.8971 9.1377 9.1377 9.2400 9.2400 9.3004 9.3004 9.4776 9.4776 9.6278 9.6279 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 = 0.0000-0.3203 0.0000 ( 15018 PWs) bands (ev): -20.4924 -20.4924 -20.4924 -20.4924 -20.4697 -20.4697 -20.4697 -20.4697 -20.0840 -20.0840 -20.0840 -20.0840 -20.0375 -20.0375 -20.0375 -20.0375 -7.2092 -7.2092 -7.2092 -7.2092 -7.1743 -7.1743 -7.1743 -7.1743 -6.8554 -6.8554 -6.8554 -6.8554 -6.7126 -6.7126 -6.7126 -6.7126 -5.3205 -5.3205 -5.3205 -5.3205 -5.2659 -5.2659 -5.2659 -5.2659 -5.1758 -5.1758 -5.1758 -5.1758 -5.1312 -5.1312 -5.1312 -5.1312 -4.8908 -4.8908 -4.8908 -4.8908 -4.7303 -4.7303 -4.7303 -4.7303 -4.6636 -4.6636 -4.6636 -4.6636 -4.5581 -4.5581 -4.5581 -4.5581 1.6378 1.6378 1.6378 1.6378 1.9355 1.9355 1.9355 1.9355 6.0958 6.0958 6.0958 6.0958 6.2584 6.2584 6.2584 6.2584 6.7612 6.7612 6.7612 6.7612 6.7776 6.7776 6.7776 6.7776 7.1143 7.1143 7.1143 7.1143 7.3951 7.3951 7.3951 7.3951 8.3465 8.3465 8.3465 8.3465 8.8350 8.8350 8.8350 8.8350 9.1684 9.1684 9.1684 9.1684 9.2977 9.2977 9.2977 9.2977 9.6798 9.6798 9.6798 9.6798 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 = 0.0000-0.3203 0.1822 ( 14954 PWs) bands (ev): -20.4902 -20.4902 -20.4902 -20.4902 -20.4720 -20.4720 -20.4720 -20.4720 -20.0837 -20.0837 -20.0837 -20.0837 -20.0376 -20.0376 -20.0376 -20.0376 -7.2153 -7.2153 -7.2153 -7.2153 -7.1706 -7.1706 -7.1706 -7.1706 -6.8376 -6.8376 -6.8376 -6.8376 -6.7275 -6.7275 -6.7275 -6.7275 -5.3347 -5.3347 -5.3347 -5.3347 -5.2809 -5.2809 -5.2809 -5.2809 -5.1448 -5.1448 -5.1448 -5.1448 -5.1125 -5.1125 -5.1125 -5.1125 -4.8998 -4.8998 -4.8998 -4.8998 -4.7497 -4.7497 -4.7497 -4.7497 -4.6623 -4.6623 -4.6623 -4.6623 -4.5545 -4.5545 -4.5545 -4.5545 1.7168 1.7168 1.7168 1.7168 1.8713 1.8713 1.8713 1.8713 6.0073 6.0073 6.0073 6.0073 6.1068 6.1068 6.1068 6.1068 6.8470 6.8470 6.8470 6.8470 6.9258 6.9258 6.9258 6.9258 7.2307 7.2307 7.2307 7.2307 7.2912 7.2912 7.2912 7.2912 8.6091 8.6091 8.6091 8.6091 8.9113 8.9113 8.9113 8.9113 9.1006 9.1006 9.1006 9.1006 9.2767 9.2767 9.2767 9.2767 9.3504 9.3504 9.3505 9.3505 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 = 0.2000-0.0000-0.0000 ( 14943 PWs) bands (ev): -20.5016 -20.5016 -20.4780 -20.4780 -20.4747 -20.4747 -20.4614 -20.4614 -20.0838 -20.0838 -20.0724 -20.0724 -20.0469 -20.0469 -20.0455 -20.0455 -7.2230 -7.2230 -7.1883 -7.1883 -7.1777 -7.1777 -7.1749 -7.1749 -6.8755 -6.8755 -6.8719 -6.8719 -6.8051 -6.8051 -6.6665 -6.6665 -5.3919 -5.3919 -5.3114 -5.3114 -5.2807 -5.2807 -5.2381 -5.2381 -5.2106 -5.2106 -5.1865 -5.1865 -5.1239 -5.1239 -5.0974 -5.0974 -4.9138 -4.9138 -4.8106 -4.8106 -4.7455 -4.7455 -4.7331 -4.7331 -4.6467 -4.6467 -4.6341 -4.6341 -4.5911 -4.5911 -4.5694 -4.5694 1.4785 1.4785 1.8649 1.8649 1.9104 1.9104 1.9458 1.9458 6.2163 6.2163 6.3524 6.3524 6.4807 6.4807 6.6390 6.6390 6.7724 6.7724 6.8546 6.8546 6.9758 6.9758 7.0249 7.0249 7.1502 7.1502 7.3167 7.3167 7.3376 7.3376 7.4212 7.4212 8.2827 8.2827 8.5007 8.5007 8.5314 8.5314 8.6971 8.6971 8.7389 8.7389 8.9178 8.9178 9.2817 9.2817 9.3640 9.3640 9.5685 9.5686 9.6161 9.6162 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 = 0.2000-0.0000 0.1822 ( 14944 PWs) bands (ev): -20.4969 -20.4969 -20.4864 -20.4864 -20.4690 -20.4690 -20.4636 -20.4636 -20.0809 -20.0809 -20.0752 -20.0752 -20.0464 -20.0464 -20.0457 -20.0457 -7.2196 -7.2196 -7.2025 -7.2025 -7.1806 -7.1806 -7.1625 -7.1625 -6.8855 -6.8855 -6.8705 -6.8705 -6.7641 -6.7641 -6.6964 -6.6964 -5.3962 -5.3962 -5.3339 -5.3339 -5.2812 -5.2812 -5.2620 -5.2620 -5.1711 -5.1711 -5.1534 -5.1534 -5.1231 -5.1231 -5.1028 -5.1028 -4.8949 -4.8949 -4.8284 -4.8284 -4.7470 -4.7470 -4.7336 -4.7336 -4.6854 -4.6854 -4.6360 -4.6360 -4.5849 -4.5849 -4.5578 -4.5578 1.5929 1.5929 1.8067 1.8067 1.8947 1.8947 1.9305 1.9305 6.1346 6.1346 6.2827 6.2827 6.5385 6.5385 6.6847 6.6847 6.8319 6.8319 6.8532 6.8532 6.9943 6.9943 7.0691 7.0691 7.1387 7.1387 7.2166 7.2166 7.2602 7.2602 7.3912 7.3912 8.3984 8.3984 8.4479 8.4479 8.5591 8.5591 8.6229 8.6229 8.8059 8.8059 8.8852 8.8852 8.9484 8.9484 9.1115 9.1115 9.6795 9.6795 9.7139 9.7139 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 = 0.2000 0.1601-0.0000 ( 14972 PWs) bands (ev): -20.4977 -20.4977 -20.4786 -20.4786 -20.4756 -20.4756 -20.4638 -20.4638 -20.0836 -20.0836 -20.0757 -20.0757 -20.0452 -20.0452 -20.0440 -20.0440 -7.2193 -7.2193 -7.1915 -7.1915 -7.1771 -7.1771 -7.1750 -7.1750 -6.8732 -6.8732 -6.8643 -6.8643 -6.7951 -6.7951 -6.6902 -6.6902 -5.3748 -5.3748 -5.3095 -5.3095 -5.2734 -5.2734 -5.2364 -5.2364 -5.2055 -5.2055 -5.1840 -5.1840 -5.1367 -5.1367 -5.0967 -5.0967 -4.9118 -4.9118 -4.8466 -4.8466 -4.7619 -4.7619 -4.7136 -4.7136 -4.6758 -4.6758 -4.6227 -4.6227 -4.5900 -4.5900 -4.5467 -4.5467 1.5517 1.5517 1.8283 1.8283 1.9144 1.9144 1.9524 1.9524 6.1515 6.1515 6.1672 6.1672 6.3681 6.3681 6.5369 6.5369 6.8283 6.8283 6.9163 6.9163 6.9564 6.9564 7.0562 7.0562 7.0852 7.0852 7.0983 7.0983 7.3789 7.3789 7.4140 7.4140 8.3936 8.3936 8.6379 8.6379 8.7048 8.7048 8.8143 8.8143 8.8788 8.8788 9.0137 9.0137 9.1302 9.1302 9.4103 9.4103 9.5049 9.5049 9.6947 9.6947 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 = 0.2000 0.1601 0.1822 ( 14937 PWs) bands (ev): -20.4936 -20.4936 -20.4848 -20.4848 -20.4714 -20.4714 -20.4662 -20.4662 -20.0815 -20.0815 -20.0775 -20.0775 -20.0450 -20.0450 -20.0444 -20.0444 -7.2179 -7.2179 -7.2049 -7.2049 -7.1768 -7.1768 -7.1642 -7.1642 -6.8737 -6.8737 -6.8591 -6.8591 -6.7714 -6.7714 -6.7167 -6.7167 -5.3848 -5.3848 -5.3369 -5.3369 -5.2630 -5.2630 -5.2405 -5.2405 -5.1888 -5.1888 -5.1524 -5.1524 -5.1324 -5.1324 -5.0978 -5.0978 -4.9044 -4.9044 -4.8555 -4.8555 -4.7686 -4.7686 -4.7456 -4.7456 -4.6688 -4.6688 -4.6290 -4.6290 -4.5743 -4.5743 -4.5493 -4.5493 1.6500 1.6500 1.8266 1.8266 1.8718 1.8718 1.9240 1.9240 6.0940 6.0940 6.2381 6.2381 6.2883 6.2883 6.4924 6.4924 6.7369 6.7369 6.8641 6.8641 7.0159 7.0159 7.0519 7.0519 7.1523 7.1523 7.1977 7.1977 7.3279 7.3279 7.4922 7.4922 8.3693 8.3693 8.5760 8.5760 8.6320 8.6320 8.7234 8.7234 8.8745 8.8745 8.9475 8.9475 9.0956 9.0956 9.3121 9.3121 9.5536 9.5536 9.7768 9.7768 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 = 0.2000-0.3203 0.0000 ( 14986 PWs) bands (ev): -20.4882 -20.4882 -20.4882 -20.4882 -20.4697 -20.4697 -20.4697 -20.4697 -20.0810 -20.0810 -20.0810 -20.0810 -20.0432 -20.0432 -20.0432 -20.0432 -7.2143 -7.2143 -7.1961 -7.1961 -7.1761 -7.1761 -7.1753 -7.1753 -6.8696 -6.8696 -6.8631 -6.8631 -6.7518 -6.7518 -6.7423 -6.7423 -5.3469 -5.3469 -5.3205 -5.3205 -5.2558 -5.2558 -5.2425 -5.2425 -5.2195 -5.2195 -5.1542 -5.1542 -5.1327 -5.1327 -5.1229 -5.1229 -4.8915 -4.8915 -4.8823 -4.8823 -4.7913 -4.7913 -4.7282 -4.7282 -4.6567 -4.6567 -4.6321 -4.6321 -4.5613 -4.5613 -4.5493 -4.5493 1.7058 1.7058 1.7090 1.7090 1.9212 1.9212 1.9584 1.9584 6.0442 6.0442 6.0445 6.0445 6.3575 6.3575 6.3662 6.3662 6.8892 6.8892 6.9055 6.9055 6.9204 6.9204 6.9292 6.9292 7.1881 7.1881 7.2304 7.2304 7.2833 7.2833 7.3059 7.3059 8.6106 8.6106 8.6165 8.6165 8.8103 8.8103 8.8158 8.8158 8.9376 8.9376 8.9423 8.9423 9.2761 9.2761 9.3061 9.3061 9.5879 9.5879 9.6539 9.6542 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 = 0.2000-0.3203 0.1822 ( 14948 PWs) bands (ev): -20.4864 -20.4864 -20.4864 -20.4864 -20.4716 -20.4716 -20.4715 -20.4715 -20.0808 -20.0808 -20.0808 -20.0808 -20.0434 -20.0434 -20.0434 -20.0434 -7.2154 -7.2154 -7.2081 -7.2081 -7.1702 -7.1702 -7.1687 -7.1687 -6.8549 -6.8549 -6.8520 -6.8520 -6.7618 -6.7618 -6.7567 -6.7567 -5.3630 -5.3630 -5.3495 -5.3495 -5.2323 -5.2323 -5.2306 -5.2306 -5.1962 -5.1962 -5.1681 -5.1681 -5.1195 -5.1195 -5.1094 -5.1094 -4.9019 -4.9019 -4.8905 -4.8905 -4.7901 -4.7901 -4.7614 -4.7614 -4.6445 -4.6445 -4.6281 -4.6281 -4.5556 -4.5556 -4.5519 -4.5519 1.7655 1.7655 1.7714 1.7714 1.8787 1.8787 1.9048 1.9048 6.0690 6.0690 6.0786 6.0786 6.2491 6.2491 6.2686 6.2686 6.8479 6.8479 6.8579 6.8579 6.9231 6.9231 6.9309 6.9309 7.2520 7.2520 7.2522 7.2522 7.3422 7.3422 7.3672 7.3672 8.6348 8.6348 8.6432 8.6432 8.7718 8.7718 8.7800 8.7800 8.9906 8.9906 8.9988 8.9988 9.1622 9.1622 9.1693 9.1693 9.6498 9.6498 9.6719 9.6719 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 = 0.4000-0.0000-0.0000 ( 14960 PWs) bands (ev): -20.4883 -20.4883 -20.4792 -20.4792 -20.4698 -20.4698 -20.4647 -20.4647 -20.0716 -20.0716 -20.0694 -20.0694 -20.0591 -20.0591 -20.0575 -20.0575 -7.2201 -7.2201 -7.2041 -7.2041 -7.1712 -7.1712 -7.1621 -7.1621 -6.8864 -6.8864 -6.8630 -6.8630 -6.8454 -6.8454 -6.7649 -6.7649 -5.3704 -5.3704 -5.3515 -5.3515 -5.3147 -5.3147 -5.2695 -5.2695 -5.2118 -5.2118 -5.1702 -5.1702 -5.1004 -5.1004 -5.0794 -5.0794 -4.8781 -4.8781 -4.8116 -4.8116 -4.7816 -4.7816 -4.7211 -4.7211 -4.6637 -4.6637 -4.6329 -4.6329 -4.5985 -4.5985 -4.5652 -4.5652 1.7979 1.7979 1.8493 1.8493 1.8736 1.8736 1.9609 1.9609 6.2098 6.2098 6.4180 6.4180 6.4617 6.4617 6.7180 6.7180 6.7716 6.7716 6.9722 6.9722 7.1041 7.1041 7.1279 7.1279 7.3394 7.3394 7.3968 7.3968 7.4671 7.4671 7.7133 7.7133 8.3599 8.3599 8.6031 8.6031 8.6260 8.6260 8.7417 8.7417 8.7568 8.7568 9.0114 9.0114 9.0387 9.0387 9.3161 9.3161 9.4006 9.4007 9.6590 9.6591 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 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1822 ( 14969 PWs) bands (ev): -20.4863 -20.4863 -20.4819 -20.4819 -20.4681 -20.4681 -20.4657 -20.4657 -20.0711 -20.0711 -20.0700 -20.0700 -20.0586 -20.0586 -20.0579 -20.0579 -7.2174 -7.2174 -7.2099 -7.2099 -7.1681 -7.1681 -7.1588 -7.1588 -6.8853 -6.8853 -6.8698 -6.8698 -6.8230 -6.8230 -6.7837 -6.7837 -5.4002 -5.4002 -5.3696 -5.3696 -5.2822 -5.2822 -5.2466 -5.2466 -5.1840 -5.1840 -5.1630 -5.1630 -5.1057 -5.1057 -5.0823 -5.0823 -4.9049 -4.9049 -4.8683 -4.8683 -4.7910 -4.7910 -4.7054 -4.7054 -4.6356 -4.6356 -4.6233 -4.6233 -4.6008 -4.6008 -4.5629 -4.5629 1.8313 1.8313 1.8627 1.8627 1.8856 1.8856 1.9389 1.9389 6.1261 6.1261 6.1374 6.1374 6.6801 6.6801 6.7725 6.7725 6.9393 6.9393 6.9763 6.9763 7.0537 7.0537 7.0752 7.0752 7.3190 7.3190 7.4125 7.4125 7.5321 7.5321 7.5768 7.5768 8.2816 8.2816 8.4081 8.4081 8.4278 8.4278 8.5725 8.5725 9.0636 9.0636 9.1612 9.1612 9.2464 9.2464 9.3023 9.3023 9.7087 9.7087 9.7490 9.7490 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 = 0.4000 0.1601-0.0000 ( 14972 PWs) bands (ev): -20.4856 -20.4856 -20.4771 -20.4771 -20.4725 -20.4725 -20.4668 -20.4668 -20.0719 -20.0719 -20.0704 -20.0704 -20.0582 -20.0582 -20.0572 -20.0572 -7.2139 -7.2139 -7.1972 -7.1972 -7.1746 -7.1746 -7.1683 -7.1683 -6.8807 -6.8807 -6.8601 -6.8601 -6.8463 -6.8463 -6.7817 -6.7817 -5.3515 -5.3515 -5.3283 -5.3283 -5.2923 -5.2923 -5.2471 -5.2471 -5.2313 -5.2313 -5.1892 -5.1892 -5.1270 -5.1270 -5.0875 -5.0875 -4.8755 -4.8755 -4.8413 -4.8413 -4.7936 -4.7936 -4.7248 -4.7248 -4.6597 -4.6597 -4.6117 -4.6117 -4.6001 -4.6001 -4.5544 -4.5544 1.8116 1.8116 1.8502 1.8502 1.8847 1.8847 1.9543 1.9543 6.0561 6.0561 6.3506 6.3506 6.4279 6.4279 6.4727 6.4727 6.9925 6.9925 7.0433 7.0433 7.0833 7.0833 7.2066 7.2066 7.2317 7.2317 7.3788 7.3788 7.4474 7.4474 7.5421 7.5421 8.5427 8.5427 8.6810 8.6810 8.7548 8.7548 8.8566 8.8566 8.9630 8.9630 9.0438 9.0438 9.0824 9.0824 9.2166 9.2166 9.5503 9.5504 9.5709 9.5709 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 = 0.4000 0.1601 0.1822 ( 14965 PWs) bands (ev): -20.4838 -20.4838 -20.4798 -20.4798 -20.4705 -20.4705 -20.4679 -20.4679 -20.0715 -20.0715 -20.0707 -20.0707 -20.0580 -20.0580 -20.0574 -20.0574 -7.2107 -7.2107 -7.2027 -7.2027 -7.1723 -7.1723 -7.1639 -7.1639 -6.8786 -6.8786 -6.8664 -6.8664 -6.8294 -6.8294 -6.7978 -6.7978 -5.3756 -5.3756 -5.3474 -5.3474 -5.2619 -5.2619 -5.2376 -5.2376 -5.2006 -5.2006 -5.1821 -5.1821 -5.1277 -5.1277 -5.0985 -5.0985 -4.9015 -4.9015 -4.8636 -4.8636 -4.8073 -4.8073 -4.7273 -4.7273 -4.6344 -4.6344 -4.6098 -4.6098 -4.5904 -4.5904 -4.5540 -4.5540 1.8428 1.8428 1.8686 1.8686 1.8879 1.8879 1.9331 1.9331 6.0632 6.0632 6.1994 6.1994 6.4122 6.4122 6.5667 6.5667 6.9680 6.9680 7.0434 7.0434 7.1237 7.1237 7.1905 7.1905 7.2837 7.2837 7.3537 7.3537 7.4119 7.4119 7.5214 7.5214 8.5217 8.5217 8.5707 8.5707 8.5988 8.5988 8.7432 8.7432 8.9884 8.9884 9.0266 9.0266 9.2864 9.2864 9.3530 9.3530 9.5834 9.5834 9.6924 9.6924 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 = 0.4000-0.3203-0.0000 ( 14916 PWs) bands (ev): -20.4790 -20.4790 -20.4790 -20.4790 -20.4720 -20.4720 -20.4720 -20.4720 -20.0717 -20.0717 -20.0717 -20.0717 -20.0572 -20.0572 -20.0572 -20.0572 -7.2047 -7.2047 -7.1857 -7.1857 -7.1836 -7.1836 -7.1766 -7.1766 -6.8749 -6.8749 -6.8625 -6.8625 -6.8274 -6.8274 -6.8131 -6.8131 -5.3111 -5.3111 -5.3007 -5.3007 -5.2805 -5.2805 -5.2503 -5.2503 -5.2431 -5.2431 -5.1625 -5.1625 -5.1624 -5.1624 -5.1343 -5.1343 -4.8765 -4.8765 -4.8514 -4.8514 -4.8105 -4.8105 -4.7313 -4.7313 -4.6455 -4.6455 -4.6145 -4.6145 -4.5925 -4.5925 -4.5426 -4.5426 1.8271 1.8271 1.8495 1.8495 1.9001 1.9001 1.9433 1.9433 6.0551 6.0551 6.0752 6.0752 6.4101 6.4101 6.4557 6.4557 6.9771 6.9771 6.9864 6.9864 7.1346 7.1346 7.1677 7.1677 7.3035 7.3035 7.3771 7.3771 7.4395 7.4395 7.4732 7.4732 8.8263 8.8263 8.8274 8.8274 8.9182 8.9182 8.9397 8.9397 9.0107 9.0107 9.0172 9.0172 9.1601 9.1601 9.1650 9.1650 9.4177 9.4177 9.4593 9.4593 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 = 0.4000-0.3203 0.1822 ( 14960 PWs) bands (ev): -20.4784 -20.4784 -20.4784 -20.4784 -20.4726 -20.4726 -20.4726 -20.4726 -20.0716 -20.0716 -20.0716 -20.0716 -20.0572 -20.0572 -20.0572 -20.0572 -7.2015 -7.2015 -7.1923 -7.1923 -7.1786 -7.1786 -7.1725 -7.1725 -6.8686 -6.8686 -6.8625 -6.8625 -6.8293 -6.8293 -6.8219 -6.8219 -5.3293 -5.3293 -5.3254 -5.3254 -5.2593 -5.2593 -5.2299 -5.2299 -5.2235 -5.2235 -5.1779 -5.1779 -5.1443 -5.1443 -5.1420 -5.1420 -4.8837 -4.8837 -4.8727 -4.8727 -4.8063 -4.8063 -4.7671 -4.7671 -4.6201 -4.6201 -4.6023 -4.6023 -4.5769 -4.5769 -4.5531 -4.5531 1.8596 1.8596 1.8665 1.8665 1.8970 1.8970 1.9230 1.9230 6.1215 6.1215 6.1307 6.1307 6.3293 6.3293 6.3534 6.3534 6.9729 6.9729 6.9838 6.9838 7.1419 7.1419 7.1562 7.1562 7.3390 7.3390 7.3652 7.3652 7.4097 7.4097 7.4367 7.4367 8.7856 8.7856 8.7873 8.7873 8.8349 8.8349 8.8510 8.8510 9.0413 9.0413 9.0413 9.0413 9.1547 9.1548 9.1649 9.1649 9.5784 9.5785 9.5983 9.5983 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 =-0.2000 0.1601 0.0000 ( 14972 PWs) bands (ev): -20.4977 -20.4977 -20.4786 -20.4786 -20.4756 -20.4756 -20.4638 -20.4638 -20.0836 -20.0836 -20.0757 -20.0757 -20.0452 -20.0452 -20.0440 -20.0440 -7.2193 -7.2193 -7.1915 -7.1915 -7.1771 -7.1771 -7.1750 -7.1750 -6.8732 -6.8732 -6.8643 -6.8643 -6.7951 -6.7951 -6.6902 -6.6902 -5.3748 -5.3748 -5.3095 -5.3095 -5.2734 -5.2734 -5.2364 -5.2364 -5.2055 -5.2055 -5.1840 -5.1840 -5.1367 -5.1367 -5.0967 -5.0967 -4.9118 -4.9118 -4.8466 -4.8466 -4.7619 -4.7619 -4.7136 -4.7136 -4.6758 -4.6758 -4.6227 -4.6227 -4.5900 -4.5900 -4.5467 -4.5467 1.5517 1.5517 1.8283 1.8283 1.9144 1.9144 1.9524 1.9524 6.1515 6.1515 6.1672 6.1672 6.3681 6.3681 6.5369 6.5369 6.8283 6.8283 6.9163 6.9163 6.9564 6.9564 7.0562 7.0562 7.0852 7.0852 7.0983 7.0983 7.3789 7.3789 7.4140 7.4140 8.3936 8.3936 8.6379 8.6379 8.7048 8.7048 8.8143 8.8143 8.8788 8.8788 9.0137 9.0137 9.1302 9.1302 9.4103 9.4103 9.5049 9.5049 9.6947 9.6948 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 =-0.2000 0.1601-0.1822 ( 14937 PWs) bands (ev): -20.4936 -20.4936 -20.4848 -20.4848 -20.4714 -20.4714 -20.4662 -20.4662 -20.0815 -20.0815 -20.0775 -20.0775 -20.0450 -20.0450 -20.0444 -20.0444 -7.2179 -7.2179 -7.2049 -7.2049 -7.1768 -7.1768 -7.1642 -7.1642 -6.8737 -6.8737 -6.8591 -6.8591 -6.7714 -6.7714 -6.7167 -6.7167 -5.3848 -5.3848 -5.3369 -5.3369 -5.2630 -5.2630 -5.2405 -5.2405 -5.1888 -5.1888 -5.1524 -5.1524 -5.1324 -5.1324 -5.0978 -5.0978 -4.9044 -4.9044 -4.8555 -4.8555 -4.7686 -4.7686 -4.7456 -4.7456 -4.6688 -4.6688 -4.6290 -4.6290 -4.5743 -4.5743 -4.5493 -4.5493 1.6500 1.6500 1.8266 1.8266 1.8718 1.8718 1.9240 1.9240 6.0940 6.0940 6.2381 6.2381 6.2883 6.2883 6.4924 6.4924 6.7369 6.7369 6.8641 6.8641 7.0159 7.0159 7.0519 7.0519 7.1523 7.1523 7.1977 7.1977 7.3279 7.3279 7.4922 7.4922 8.3693 8.3693 8.5760 8.5760 8.6320 8.6320 8.7234 8.7234 8.8745 8.8745 8.9475 8.9475 9.0956 9.0956 9.3121 9.3121 9.5536 9.5536 9.7767 9.7768 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 =-0.4000 0.1601 0.0000 ( 14972 PWs) bands (ev): -20.4856 -20.4856 -20.4771 -20.4771 -20.4725 -20.4725 -20.4668 -20.4668 -20.0719 -20.0719 -20.0704 -20.0704 -20.0582 -20.0582 -20.0572 -20.0572 -7.2139 -7.2139 -7.1972 -7.1972 -7.1746 -7.1746 -7.1683 -7.1683 -6.8807 -6.8807 -6.8601 -6.8601 -6.8463 -6.8463 -6.7817 -6.7817 -5.3515 -5.3515 -5.3283 -5.3283 -5.2923 -5.2923 -5.2471 -5.2471 -5.2313 -5.2313 -5.1892 -5.1892 -5.1270 -5.1270 -5.0875 -5.0875 -4.8755 -4.8755 -4.8413 -4.8413 -4.7936 -4.7936 -4.7248 -4.7248 -4.6597 -4.6597 -4.6117 -4.6117 -4.6001 -4.6001 -4.5544 -4.5544 1.8116 1.8116 1.8502 1.8502 1.8847 1.8847 1.9543 1.9543 6.0561 6.0561 6.3506 6.3506 6.4279 6.4279 6.4727 6.4727 6.9925 6.9925 7.0433 7.0433 7.0833 7.0833 7.2066 7.2066 7.2317 7.2317 7.3788 7.3788 7.4474 7.4474 7.5421 7.5421 8.5427 8.5427 8.6810 8.6810 8.7548 8.7548 8.8566 8.8566 8.9630 8.9630 9.0438 9.0438 9.0824 9.0824 9.2166 9.2166 9.5503 9.5504 9.5709 9.5709 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 =-0.4000 0.1601-0.1822 ( 14965 PWs) bands (ev): -20.4838 -20.4838 -20.4798 -20.4798 -20.4705 -20.4705 -20.4679 -20.4679 -20.0715 -20.0715 -20.0707 -20.0707 -20.0580 -20.0580 -20.0574 -20.0574 -7.2107 -7.2107 -7.2027 -7.2027 -7.1723 -7.1723 -7.1639 -7.1639 -6.8786 -6.8786 -6.8664 -6.8664 -6.8294 -6.8294 -6.7978 -6.7978 -5.3756 -5.3756 -5.3474 -5.3474 -5.2619 -5.2619 -5.2376 -5.2376 -5.2006 -5.2006 -5.1821 -5.1821 -5.1277 -5.1277 -5.0985 -5.0985 -4.9015 -4.9015 -4.8636 -4.8636 -4.8073 -4.8073 -4.7273 -4.7273 -4.6344 -4.6344 -4.6098 -4.6098 -4.5904 -4.5904 -4.5540 -4.5540 1.8428 1.8428 1.8686 1.8686 1.8879 1.8879 1.9331 1.9331 6.0632 6.0632 6.1994 6.1994 6.4122 6.4122 6.5667 6.5667 6.9680 6.9680 7.0434 7.0434 7.1237 7.1237 7.1905 7.1905 7.2837 7.2837 7.3537 7.3537 7.4119 7.4119 7.5214 7.5214 8.5217 8.5217 8.5707 8.5707 8.5988 8.5988 8.7432 8.7432 8.9884 8.9884 9.0266 9.0266 9.2864 9.2864 9.3530 9.3530 9.5834 9.5834 9.6924 9.6924 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 7.7790 ev ! total energy = -548.30229506 Ry Harris-Foulkes estimate = -548.30229507 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.42109563 Ry hartree contribution = 56.02992372 Ry xc contribution = -186.86885144 Ry ewald contribution = -375.04223988 Ry smearing contrib. (-TS) = -0.00003184 Ry convergence has been achieved in 10 iterations Writing output data file Ba2Si.save init_run : 4.34s CPU 4.44s WALL ( 1 calls) electrons : 172.22s CPU 173.86s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 3.90s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 149.51s CPU 150.83s WALL ( 11 calls) sum_band : 20.81s CPU 21.06s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 1.88s CPU 1.89s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.35s WALL ( 506 calls) cegterg : 143.02s CPU 144.13s WALL ( 242 calls) Called by sum_band: sum_band:bec : 3.63s CPU 3.60s WALL ( 242 calls) addusdens : 0.61s CPU 0.62s WALL ( 11 calls) Called by *egterg: h_psi : 90.12s CPU 91.09s WALL ( 1223 calls) s_psi : 11.63s CPU 11.51s WALL ( 1223 calls) g_psi : 0.10s CPU 0.13s WALL ( 959 calls) cdiaghg : 30.03s CPU 30.11s WALL ( 1179 calls) cegterg:over : 5.62s CPU 5.60s WALL ( 959 calls) cegterg:upda : 4.13s CPU 4.22s WALL ( 959 calls) cegterg:last : 1.49s CPU 1.51s WALL ( 242 calls) cdiaghg:chol : 1.26s CPU 1.39s WALL ( 1179 calls) cdiaghg:inve : 1.01s CPU 1.03s WALL ( 1179 calls) cdiaghg:para : 2.12s CPU 2.10s WALL ( 2358 calls) Called by h_psi: h_psi:vloc : 72.87s CPU 73.93s WALL ( 1223 calls) h_psi:vnl : 17.04s CPU 16.99s WALL ( 1223 calls) add_vuspsi : 9.02s CPU 9.12s WALL ( 1223 calls) General routines calbec : 10.81s CPU 10.70s WALL ( 1465 calls) fft : 0.17s CPU 0.17s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 82.81s CPU 84.08s WALL ( 361096 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 45.64s CPU 46.27s WALL ( 361519 calls) PWSCF : 3m 5.19s CPU 3m 9.69s WALL This run was terminated on: 22:26:43 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=