Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:34:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 15 4 1384 907 134 Max 21 16 5 1401 938 147 Sum 1481 1125 325 100301 66405 9963 bravais-lattice index = 14 lattice parameter (alat) = 8.7940 a.u. unit-cell volume = 1577.5428 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 8.794029 celldm(2)= 1.000000 celldm(3)= 2.319624 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.319624 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.431104 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1437015), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1437015), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1437015), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1437015), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1437015), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1437015), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1437015), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1437015), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1437015), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1437015), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1437015), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1437015), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1437015), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1437015), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1437015), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 100301 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 66405 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 252, 100) NL pseudopotentials 0.66 Mb ( 126, 342) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1388) G-vector shells 0.01 Mb ( 673) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 252, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.04 Mb ( 342, 2, 100) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 83.96266, renormalised to 84.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 5.0 total cpu time spent up to now is 35.0 secs total energy = -696.34911508 Ry Harris-Foulkes estimate = -696.55820609 Ry estimated scf accuracy < 0.27145437 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 4.5 total cpu time spent up to now is 51.3 secs total energy = -696.02377030 Ry Harris-Foulkes estimate = -696.98835430 Ry estimated scf accuracy < 4.06756786 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 4.5 total cpu time spent up to now is 66.2 secs total energy = -696.44772034 Ry Harris-Foulkes estimate = -696.60003701 Ry estimated scf accuracy < 0.66850551 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 2.8 total cpu time spent up to now is 77.9 secs total energy = -696.51797095 Ry Harris-Foulkes estimate = -696.52005453 Ry estimated scf accuracy < 0.00596471 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 4.8 total cpu time spent up to now is 93.8 secs total energy = -696.51970404 Ry Harris-Foulkes estimate = -696.52075016 Ry estimated scf accuracy < 0.00226605 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 2.3 total cpu time spent up to now is 104.9 secs total energy = -696.52000739 Ry Harris-Foulkes estimate = -696.52049959 Ry estimated scf accuracy < 0.00145611 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 115.2 secs total energy = -696.52027891 Ry Harris-Foulkes estimate = -696.52032129 Ry estimated scf accuracy < 0.00014723 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.1 total cpu time spent up to now is 124.9 secs total energy = -696.52030083 Ry Harris-Foulkes estimate = -696.52030097 Ry estimated scf accuracy < 0.00000123 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 4.0 total cpu time spent up to now is 141.3 secs total energy = -696.52030179 Ry Harris-Foulkes estimate = -696.52030182 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 3.8 total cpu time spent up to now is 152.2 secs total energy = -696.52030184 Ry Harris-Foulkes estimate = -696.52030185 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 3.2 total cpu time spent up to now is 162.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8329 PWs) bands (ev): -18.1669 -18.1669 -18.1653 -18.1653 -4.9336 -4.9336 -4.8683 -4.8683 -3.2673 -3.2673 -2.9522 -2.9522 -2.8279 -2.8279 -2.8160 -2.8160 -1.9171 -1.9171 -0.5089 -0.5089 0.1746 0.1746 2.0084 2.0084 4.4564 4.4564 4.7460 4.7460 4.8280 4.8280 5.0235 5.0235 5.7039 5.7039 5.8244 5.8244 5.9493 5.9493 5.9873 5.9873 6.2642 6.2642 6.2730 6.2730 6.2753 6.2753 6.3222 6.3222 6.4065 6.4065 6.4188 6.4188 6.5042 6.5042 6.5113 6.5113 6.7145 6.7145 6.9003 6.9003 6.9259 6.9259 7.0836 7.0836 7.0935 7.0935 7.1855 7.1855 7.2948 7.2948 7.3203 7.3203 7.4927 7.4927 7.6703 7.6703 9.2707 9.2707 9.3726 9.3726 9.5772 9.5772 9.7906 9.7906 10.0544 10.0544 10.1988 10.1988 11.3601 11.3601 11.3805 11.3805 11.5332 11.5332 11.5857 11.5857 11.7153 11.7153 12.1655 12.1655 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 0.9551 0.9551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1437 ( 8352 PWs) bands (ev): -18.1665 -18.1665 -18.1657 -18.1657 -4.9181 -4.9181 -4.8838 -4.8838 -3.2258 -3.2258 -3.0362 -3.0362 -2.8250 -2.8250 -2.8189 -2.8189 -1.7989 -1.7989 -0.6668 -0.6668 0.2574 0.2574 2.0085 2.0085 4.2223 4.2223 4.8280 4.8280 5.0236 5.0236 5.1155 5.1155 5.6028 5.6028 5.8147 5.8147 5.9901 5.9901 6.0133 6.0133 6.1344 6.1344 6.2469 6.2469 6.2835 6.2835 6.3686 6.3686 6.4043 6.4043 6.4406 6.4406 6.4740 6.4740 6.5898 6.5898 6.7197 6.7197 6.7282 6.7282 6.9276 6.9276 7.0807 7.0807 7.1686 7.1686 7.2939 7.2939 7.2986 7.2986 7.4472 7.4472 7.6209 7.6209 7.6501 7.6501 8.7936 8.7936 9.0788 9.0788 9.8212 9.8212 9.8598 9.8598 10.1842 10.1842 10.3068 10.3068 10.7479 10.7479 11.0861 11.0861 11.3822 11.3822 11.6270 11.6270 11.8272 11.8272 12.1555 12.1555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 8305 PWs) bands (ev): -18.1629 -18.1629 -18.1617 -18.1617 -4.9405 -4.9405 -4.8939 -4.8939 -3.2289 -3.2289 -3.0279 -3.0279 -2.8983 -2.8983 -2.8734 -2.8734 -1.6219 -1.6219 -0.3597 -0.3597 0.3116 0.3116 1.3366 1.3366 4.4775 4.4775 4.9004 4.9004 5.0741 5.0741 5.3155 5.3155 5.7625 5.7625 5.8314 5.8314 5.8759 5.8759 5.9299 5.9299 5.9915 5.9915 6.2106 6.2106 6.2540 6.2540 6.3397 6.3397 6.3755 6.3755 6.3968 6.3968 6.4471 6.4471 6.5248 6.5248 6.6627 6.6627 6.7358 6.7358 6.8378 6.8378 6.9418 6.9418 6.9972 6.9972 7.0756 7.0756 7.0859 7.0859 7.3894 7.3894 7.8435 7.8435 7.9634 7.9634 8.3771 8.3771 9.2314 9.2314 9.3422 9.3422 9.6106 9.6106 10.3036 10.3036 10.4053 10.4053 10.8137 10.8137 10.9705 10.9705 11.0838 11.0838 11.7719 11.7719 11.7904 11.7904 12.1495 12.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1437 ( 8348 PWs) bands (ev): -18.1626 -18.1626 -18.1619 -18.1619 -4.9300 -4.9300 -4.9047 -4.9047 -3.1974 -3.1974 -3.0782 -3.0782 -2.8926 -2.8926 -2.8748 -2.8748 -1.5605 -1.5605 -0.4536 -0.4536 0.3520 0.3520 1.3368 1.3368 4.3774 4.3774 5.0774 5.0774 5.1185 5.1185 5.3420 5.3420 5.5666 5.5666 5.8422 5.8422 5.9067 5.9067 5.9694 5.9694 5.9969 5.9969 6.1380 6.1380 6.2746 6.2746 6.3424 6.3424 6.3705 6.3705 6.4057 6.4057 6.4885 6.4885 6.5520 6.5520 6.6167 6.6167 6.7516 6.7516 6.8393 6.8393 6.8983 6.8983 6.9767 6.9767 7.0147 7.0147 7.3708 7.3708 7.4559 7.4559 7.7806 7.7806 7.9106 7.9106 8.5052 8.5052 8.7599 8.7599 9.4287 9.4287 9.5931 9.5931 10.1797 10.1797 10.3517 10.3517 10.5951 10.5951 10.9722 10.9722 11.2424 11.2424 11.5927 11.5927 11.9262 11.9262 12.3218 12.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2559 0.2559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 8303 PWs) bands (ev): -18.1563 -18.1563 -18.1558 -18.1558 -4.9567 -4.9567 -4.9423 -4.9423 -3.2109 -3.2109 -3.1752 -3.1752 -2.9162 -2.9162 -2.8764 -2.8764 -0.9306 -0.9306 0.0184 0.0184 0.1194 0.1194 0.3733 0.3733 4.6203 4.6203 4.9293 4.9293 5.4900 5.4900 5.6824 5.6824 5.6975 5.6975 5.7623 5.7623 5.8353 5.8353 5.8838 5.8838 5.9901 5.9901 6.0356 6.0356 6.0552 6.0552 6.3119 6.3119 6.4232 6.4232 6.4625 6.4625 6.5003 6.5003 6.5035 6.5035 6.6068 6.6068 6.6639 6.6639 6.6939 6.6939 6.7714 6.7714 6.7879 6.7879 6.8246 6.8246 7.2309 7.2309 7.6695 7.6695 7.7532 7.7532 8.1656 8.1656 8.3835 8.3835 8.4367 8.4367 8.5954 8.5954 8.7973 8.7973 9.2750 9.2750 9.4993 9.4993 10.9850 10.9850 11.4252 11.4252 11.8235 11.8235 12.2966 12.2966 12.4297 12.4297 12.7688 12.7688 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 0.0019 0.0019 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 0.4000 0.1437 ( 8305 PWs) bands (ev): -18.1562 -18.1562 -18.1560 -18.1560 -4.9543 -4.9543 -4.9455 -4.9455 -3.2072 -3.2072 -3.1858 -3.1858 -2.9021 -2.9021 -2.8777 -2.8777 -0.9270 -0.9270 -0.0494 -0.0494 0.1672 0.1672 0.3741 0.3741 4.8071 4.8071 4.9388 4.9388 5.3800 5.3800 5.4941 5.4941 5.7183 5.7183 5.8281 5.8281 5.8472 5.8472 5.8894 5.8894 5.9813 5.9813 6.0395 6.0395 6.0831 6.0831 6.3086 6.3086 6.4225 6.4225 6.4693 6.4693 6.4955 6.4955 6.5200 6.5200 6.6192 6.6192 6.6462 6.6462 6.7154 6.7154 6.7579 6.7579 6.8004 6.8004 6.8584 6.8584 7.0661 7.0661 7.4071 7.4071 7.6976 7.6976 8.1677 8.1677 8.2197 8.2197 8.7179 8.7179 9.0311 9.0311 9.1318 9.1318 9.3430 9.3430 9.4825 9.4825 10.9808 10.9808 11.0576 11.0576 11.4577 11.4577 11.5686 11.5686 11.8419 11.8419 12.3803 12.3803 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 0.9947 0.9947 0.0065 0.0065 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 0.2000-0.0000 ( 8315 PWs) bands (ev): -18.1590 -18.1590 -18.1580 -18.1580 -4.9455 -4.9455 -4.9118 -4.9118 -3.1769 -3.1769 -3.0392 -3.0392 -2.9660 -2.9660 -2.9385 -2.9385 -1.3810 -1.3810 -0.2401 -0.2401 0.3595 0.3595 1.0557 1.0557 4.1806 4.1806 4.8796 4.8796 5.0283 5.0283 5.5008 5.5008 5.6716 5.6716 5.8056 5.8056 5.8925 5.8925 5.9179 5.9179 6.0503 6.0503 6.1166 6.1166 6.1603 6.1603 6.3235 6.3235 6.3786 6.3786 6.4142 6.4142 6.4492 6.4492 6.5454 6.5454 6.6186 6.6186 6.7377 6.7377 6.7614 6.7614 6.8369 6.8369 6.8826 6.8826 7.0013 7.0013 7.0572 7.0572 7.4198 7.4198 7.8762 7.8762 8.1082 8.1082 8.3280 8.3280 8.7737 8.7737 8.8033 8.8033 9.0873 9.0873 9.2328 9.2328 11.1836 11.1836 11.2230 11.2230 11.2834 11.2834 12.1246 12.1246 12.1849 12.1849 12.2908 12.2908 12.3870 12.3870 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 0.0000 0.0000 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 0.2000 0.1437 ( 8324 PWs) bands (ev): -18.1588 -18.1588 -18.1583 -18.1583 -4.9382 -4.9382 -4.9195 -4.9195 -3.1551 -3.1551 -3.0753 -3.0753 -2.9583 -2.9583 -2.9371 -2.9371 -1.3461 -1.3461 -0.2960 -0.2960 0.3799 0.3799 1.0558 1.0558 4.0610 4.0610 5.0176 5.0176 5.1392 5.1392 5.5296 5.5296 5.6019 5.6019 5.7877 5.7877 5.8392 5.8392 5.9261 5.9261 6.0234 6.0234 6.1185 6.1185 6.2364 6.2364 6.3176 6.3176 6.3883 6.3883 6.4150 6.4150 6.4683 6.4683 6.5594 6.5594 6.6283 6.6283 6.7460 6.7460 6.7779 6.7779 6.8421 6.8421 6.8742 6.8742 7.0040 7.0040 7.2025 7.2025 7.4142 7.4142 7.5609 7.5609 8.1238 8.1238 8.4218 8.4218 8.6726 8.6726 8.7800 8.7800 8.9317 8.9317 9.1640 9.1640 11.1557 11.1557 11.4012 11.4012 11.6324 11.6324 11.9633 11.9633 12.1313 12.1313 12.2319 12.2319 12.2531 12.2531 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 0.0000 0.0000 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 0.4000-0.0000 ( 8321 PWs) bands (ev): -18.1527 -18.1527 -18.1523 -18.1523 -4.9575 -4.9575 -4.9470 -4.9470 -3.1528 -3.1528 -3.1365 -3.1365 -2.9783 -2.9783 -2.9377 -2.9377 -0.7450 -0.7450 0.0501 0.0501 0.1932 0.1932 0.3230 0.3230 4.3381 4.3381 4.6988 4.6988 4.8493 4.8493 5.2211 5.2211 5.7106 5.7106 5.8937 5.8937 5.9560 5.9560 5.9818 5.9818 6.0315 6.0315 6.0972 6.0972 6.1598 6.1598 6.3381 6.3381 6.4286 6.4286 6.4689 6.4689 6.4960 6.4960 6.5408 6.5408 6.5980 6.5980 6.6670 6.6670 6.6990 6.6990 6.7519 6.7519 6.8085 6.8085 6.8641 6.8641 6.9559 6.9559 7.2146 7.2146 7.4643 7.4643 7.7937 7.7937 8.0974 8.0974 8.1317 8.1317 8.3981 8.3981 8.5851 8.5851 10.1027 10.1027 11.2271 11.2271 11.5275 11.5275 11.7240 11.7240 11.9387 11.9387 12.0936 12.0936 12.4602 12.4602 13.0525 13.0525 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1437 ( 8299 PWs) bands (ev): -18.1526 -18.1526 -18.1524 -18.1524 -4.9556 -4.9556 -4.9493 -4.9493 -3.1541 -3.1541 -3.1440 -3.1440 -2.9639 -2.9639 -2.9402 -2.9402 -0.7409 -0.7409 0.0259 0.0259 0.2053 0.2053 0.3243 0.3243 4.1933 4.1933 4.7864 4.7864 4.9654 4.9654 5.2776 5.2776 5.6479 5.6479 5.8796 5.8796 5.9375 5.9375 5.9746 5.9746 6.0489 6.0489 6.1152 6.1152 6.2118 6.2118 6.3229 6.3229 6.4212 6.4212 6.4735 6.4735 6.4954 6.4954 6.5386 6.5386 6.6249 6.6249 6.6785 6.6785 6.7029 6.7029 6.7579 6.7579 6.8061 6.8061 6.9017 6.9017 6.9436 6.9436 7.1071 7.1071 7.4000 7.4000 7.7190 7.7190 7.9078 7.9078 8.3377 8.3377 8.5079 8.5079 8.6253 8.6253 10.1277 10.1277 11.0559 11.0559 11.3329 11.3329 11.4033 11.4033 12.1071 12.1071 12.3402 12.3402 12.6714 12.6714 12.9098 12.9098 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 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 8292 PWs) bands (ev): -18.1467 -18.1467 -18.1465 -18.1465 -4.9626 -4.9626 -4.9593 -4.9593 -3.1015 -3.1015 -3.0889 -3.0889 -3.0243 -3.0243 -2.9927 -2.9927 -0.2664 -0.2664 0.1014 0.1014 0.1748 0.1748 0.2017 0.2017 3.5902 3.5902 4.0360 4.0360 4.5817 4.5817 4.7177 4.7177 5.8638 5.8638 5.9988 5.9988 6.0486 6.0486 6.1250 6.1250 6.2178 6.2178 6.2582 6.2582 6.2621 6.2621 6.3746 6.3746 6.4713 6.4713 6.5040 6.5040 6.5179 6.5179 6.5714 6.5714 6.6049 6.6049 6.6519 6.6519 6.7177 6.7177 6.7340 6.7340 6.8110 6.8110 6.8302 6.8302 6.8787 6.8787 6.9496 6.9496 7.3658 7.3658 7.3714 7.3714 7.5251 7.5251 7.6536 7.6536 7.9336 7.9336 8.0609 8.0609 11.5990 11.5990 11.8038 11.8038 11.9853 11.9853 12.1600 12.1600 12.5580 12.5580 12.9188 12.9188 13.0764 13.0764 13.3435 13.3435 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1437 ( 8292 PWs) bands (ev): -18.1467 -18.1467 -18.1466 -18.1466 -4.9619 -4.9619 -4.9601 -4.9601 -3.1013 -3.1013 -3.0934 -3.0934 -3.0146 -3.0146 -2.9987 -2.9987 -0.2608 -0.2608 0.0995 0.0995 0.1812 0.1812 0.2027 0.2027 3.4977 3.4977 3.9969 3.9969 4.6598 4.6598 4.7036 4.7036 5.9533 5.9533 5.9916 5.9916 6.0670 6.0670 6.1649 6.1649 6.2047 6.2047 6.2483 6.2483 6.2695 6.2695 6.3766 6.3766 6.4420 6.4420 6.5115 6.5115 6.5211 6.5211 6.5606 6.5606 6.6180 6.6180 6.6899 6.6899 6.7127 6.7127 6.7692 6.7692 6.8165 6.8165 6.8717 6.8717 6.8870 6.8870 6.9985 6.9985 7.3365 7.3365 7.3642 7.3642 7.3990 7.3990 7.7211 7.7211 7.9097 7.9097 8.0729 8.0729 11.0749 11.0749 11.2529 11.2529 12.1388 12.1388 12.2168 12.2168 12.6864 12.6864 13.1167 13.1167 13.2701 13.2701 13.8384 13.8385 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2000 0.1437 ( 8348 PWs) bands (ev): -18.1626 -18.1626 -18.1619 -18.1619 -4.9300 -4.9300 -4.9047 -4.9047 -3.1974 -3.1974 -3.0782 -3.0782 -2.8926 -2.8926 -2.8748 -2.8748 -1.5605 -1.5605 -0.4536 -0.4536 0.3520 0.3520 1.3368 1.3368 4.3774 4.3774 5.0774 5.0774 5.1185 5.1185 5.3420 5.3420 5.5666 5.5666 5.8422 5.8422 5.9067 5.9067 5.9694 5.9694 5.9969 5.9969 6.1380 6.1380 6.2746 6.2746 6.3424 6.3424 6.3705 6.3705 6.4057 6.4057 6.4885 6.4885 6.5520 6.5520 6.6167 6.6167 6.7516 6.7516 6.8393 6.8393 6.8983 6.8983 6.9767 6.9767 7.0147 7.0147 7.3708 7.3708 7.4559 7.4559 7.7806 7.7806 7.9106 7.9106 8.5052 8.5052 8.7599 8.7599 9.4287 9.4287 9.5931 9.5931 10.1797 10.1797 10.3517 10.3517 10.5951 10.5951 10.9722 10.9722 11.2424 11.2424 11.5927 11.5927 11.9262 11.9262 12.3218 12.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2559 0.2559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4000 0.1437 ( 8305 PWs) bands (ev): -18.1562 -18.1562 -18.1560 -18.1560 -4.9543 -4.9543 -4.9455 -4.9455 -3.2072 -3.2072 -3.1858 -3.1858 -2.9021 -2.9021 -2.8777 -2.8777 -0.9270 -0.9270 -0.0494 -0.0494 0.1672 0.1672 0.3741 0.3741 4.8071 4.8071 4.9388 4.9388 5.3800 5.3800 5.4941 5.4941 5.7183 5.7183 5.8281 5.8281 5.8472 5.8472 5.8894 5.8894 5.9813 5.9813 6.0395 6.0395 6.0831 6.0831 6.3086 6.3086 6.4225 6.4225 6.4693 6.4693 6.4955 6.4955 6.5200 6.5200 6.6192 6.6192 6.6462 6.6462 6.7154 6.7154 6.7579 6.7579 6.8004 6.8004 6.8584 6.8584 7.0661 7.0661 7.4071 7.4071 7.6976 7.6976 8.1677 8.1677 8.2197 8.2197 8.7179 8.7179 9.0311 9.0311 9.1318 9.1318 9.3430 9.3430 9.4825 9.4825 10.9808 10.9808 11.0576 11.0576 11.4577 11.4577 11.5686 11.5686 11.8419 11.8419 12.3803 12.3803 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 0.9947 0.9947 0.0065 0.0065 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 = 0.2000-0.2000 0.0000 ( 8315 PWs) bands (ev): -18.1590 -18.1590 -18.1580 -18.1580 -4.9455 -4.9455 -4.9118 -4.9118 -3.1769 -3.1769 -3.0392 -3.0392 -2.9660 -2.9660 -2.9385 -2.9385 -1.3810 -1.3810 -0.2401 -0.2401 0.3595 0.3595 1.0557 1.0557 4.1806 4.1806 4.8796 4.8796 5.0283 5.0283 5.5008 5.5008 5.6716 5.6716 5.8056 5.8056 5.8925 5.8925 5.9179 5.9179 6.0503 6.0503 6.1166 6.1166 6.1603 6.1603 6.3235 6.3235 6.3786 6.3786 6.4142 6.4142 6.4492 6.4492 6.5454 6.5454 6.6186 6.6186 6.7377 6.7377 6.7614 6.7614 6.8369 6.8369 6.8826 6.8826 7.0013 7.0013 7.0572 7.0572 7.4198 7.4198 7.8762 7.8762 8.1082 8.1082 8.3280 8.3280 8.7737 8.7737 8.8033 8.8033 9.0873 9.0873 9.2328 9.2328 11.1836 11.1836 11.2230 11.2230 11.2834 11.2834 12.1246 12.1246 12.1849 12.1849 12.2908 12.2908 12.3870 12.3870 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 0.0000 0.0000 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 = 0.2000-0.2000 0.1437 ( 8324 PWs) bands (ev): -18.1588 -18.1588 -18.1583 -18.1583 -4.9382 -4.9382 -4.9195 -4.9195 -3.1551 -3.1551 -3.0753 -3.0753 -2.9583 -2.9583 -2.9371 -2.9371 -1.3461 -1.3461 -0.2960 -0.2960 0.3799 0.3799 1.0558 1.0558 4.0610 4.0610 5.0176 5.0176 5.1392 5.1392 5.5296 5.5296 5.6019 5.6019 5.7877 5.7877 5.8392 5.8392 5.9261 5.9261 6.0234 6.0234 6.1185 6.1185 6.2364 6.2364 6.3176 6.3176 6.3883 6.3883 6.4150 6.4150 6.4683 6.4683 6.5594 6.5594 6.6283 6.6283 6.7460 6.7460 6.7779 6.7779 6.8421 6.8421 6.8742 6.8742 7.0040 7.0040 7.2025 7.2025 7.4142 7.4142 7.5609 7.5609 8.1238 8.1238 8.4218 8.4218 8.6726 8.6726 8.7800 8.7800 8.9317 8.9317 9.1640 9.1640 11.1557 11.1557 11.4012 11.4012 11.6324 11.6324 11.9633 11.9633 12.1313 12.1313 12.2319 12.2319 12.2531 12.2531 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 0.0000 0.0000 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 0.2000 0.1437 ( 8324 PWs) bands (ev): -18.1588 -18.1588 -18.1583 -18.1583 -4.9382 -4.9382 -4.9195 -4.9195 -3.1551 -3.1551 -3.0753 -3.0753 -2.9583 -2.9583 -2.9371 -2.9371 -1.3461 -1.3461 -0.2960 -0.2960 0.3799 0.3799 1.0558 1.0558 4.0610 4.0610 5.0176 5.0176 5.1392 5.1392 5.5296 5.5296 5.6019 5.6019 5.7877 5.7877 5.8392 5.8392 5.9261 5.9261 6.0234 6.0234 6.1185 6.1185 6.2364 6.2364 6.3176 6.3176 6.3883 6.3883 6.4150 6.4150 6.4683 6.4683 6.5594 6.5594 6.6283 6.6283 6.7460 6.7460 6.7779 6.7779 6.8421 6.8421 6.8742 6.8742 7.0040 7.0040 7.2025 7.2025 7.4142 7.4142 7.5609 7.5609 8.1238 8.1238 8.4218 8.4218 8.6726 8.6726 8.7800 8.7800 8.9317 8.9317 9.1640 9.1640 11.1557 11.1557 11.4012 11.4012 11.6324 11.6324 11.9633 11.9633 12.1313 12.1313 12.2319 12.2319 12.2531 12.2531 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 0.0000 0.0000 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 = 0.4000-0.2000-0.0000 ( 8321 PWs) bands (ev): -18.1527 -18.1527 -18.1523 -18.1523 -4.9575 -4.9575 -4.9470 -4.9470 -3.1528 -3.1528 -3.1365 -3.1365 -2.9783 -2.9783 -2.9377 -2.9377 -0.7450 -0.7450 0.0501 0.0501 0.1932 0.1932 0.3230 0.3230 4.3381 4.3381 4.6988 4.6988 4.8493 4.8493 5.2211 5.2211 5.7106 5.7106 5.8937 5.8937 5.9560 5.9560 5.9818 5.9818 6.0315 6.0315 6.0972 6.0972 6.1598 6.1598 6.3381 6.3381 6.4286 6.4286 6.4689 6.4689 6.4960 6.4960 6.5408 6.5408 6.5980 6.5980 6.6670 6.6670 6.6990 6.6990 6.7519 6.7519 6.8085 6.8085 6.8641 6.8641 6.9559 6.9559 7.2146 7.2146 7.4643 7.4643 7.7937 7.7937 8.0974 8.0974 8.1317 8.1317 8.3981 8.3981 8.5851 8.5851 10.1027 10.1027 11.2271 11.2271 11.5275 11.5275 11.7240 11.7240 11.9387 11.9387 12.0936 12.0936 12.4602 12.4602 13.0525 13.0526 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.4000 0.1437 ( 8299 PWs) bands (ev): -18.1526 -18.1526 -18.1524 -18.1524 -4.9556 -4.9556 -4.9493 -4.9493 -3.1541 -3.1541 -3.1440 -3.1440 -2.9639 -2.9639 -2.9402 -2.9402 -0.7409 -0.7409 0.0259 0.0259 0.2053 0.2053 0.3243 0.3243 4.1933 4.1933 4.7864 4.7864 4.9654 4.9654 5.2776 5.2776 5.6479 5.6479 5.8796 5.8796 5.9375 5.9375 5.9746 5.9746 6.0489 6.0489 6.1152 6.1152 6.2118 6.2118 6.3229 6.3229 6.4212 6.4212 6.4735 6.4735 6.4954 6.4954 6.5386 6.5386 6.6249 6.6249 6.6785 6.6785 6.7029 6.7029 6.7579 6.7579 6.8061 6.8061 6.9017 6.9017 6.9436 6.9436 7.1071 7.1071 7.4000 7.4000 7.7190 7.7190 7.9078 7.9078 8.3377 8.3377 8.5079 8.5079 8.6253 8.6253 10.1277 10.1277 11.0559 11.0559 11.3329 11.3329 11.4033 11.4033 12.1071 12.1071 12.3402 12.3402 12.6714 12.6714 12.9098 12.9098 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2000 0.1437 ( 8299 PWs) bands (ev): -18.1526 -18.1526 -18.1524 -18.1524 -4.9556 -4.9556 -4.9493 -4.9493 -3.1541 -3.1541 -3.1440 -3.1440 -2.9639 -2.9639 -2.9402 -2.9402 -0.7409 -0.7409 0.0259 0.0259 0.2053 0.2053 0.3243 0.3243 4.1933 4.1933 4.7864 4.7864 4.9654 4.9654 5.2776 5.2776 5.6479 5.6479 5.8796 5.8796 5.9375 5.9375 5.9746 5.9746 6.0489 6.0489 6.1152 6.1152 6.2118 6.2118 6.3229 6.3229 6.4212 6.4212 6.4735 6.4735 6.4954 6.4954 6.5386 6.5386 6.6249 6.6249 6.6785 6.6785 6.7029 6.7029 6.7579 6.7579 6.8061 6.8061 6.9017 6.9017 6.9436 6.9436 7.1071 7.1071 7.4000 7.4000 7.7190 7.7190 7.9078 7.9078 8.3377 8.3377 8.5079 8.5079 8.6253 8.6253 10.1277 10.1277 11.0559 11.0559 11.3329 11.3329 11.4033 11.4033 12.1071 12.1071 12.3402 12.3402 12.6714 12.6714 12.9098 12.9098 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 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1437 ( 8299 PWs) bands (ev): -18.1526 -18.1526 -18.1524 -18.1524 -4.9556 -4.9556 -4.9493 -4.9493 -3.1541 -3.1541 -3.1440 -3.1440 -2.9639 -2.9639 -2.9402 -2.9402 -0.7409 -0.7409 0.0259 0.0259 0.2053 0.2053 0.3243 0.3243 4.1933 4.1933 4.7864 4.7864 4.9654 4.9654 5.2776 5.2776 5.6479 5.6479 5.8796 5.8796 5.9375 5.9375 5.9746 5.9746 6.0489 6.0489 6.1152 6.1152 6.2118 6.2118 6.3229 6.3229 6.4212 6.4212 6.4735 6.4735 6.4954 6.4954 6.5386 6.5386 6.6249 6.6249 6.6785 6.6785 6.7029 6.7029 6.7579 6.7579 6.8061 6.8061 6.9017 6.9017 6.9436 6.9436 7.1071 7.1071 7.4000 7.4000 7.7190 7.7190 7.9078 7.9078 8.3377 8.3377 8.5079 8.5079 8.6253 8.6253 10.1277 10.1277 11.0559 11.0559 11.3329 11.3329 11.4033 11.4033 12.1071 12.1071 12.3402 12.3402 12.6714 12.6714 12.9098 12.9098 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4000 0.0000 ( 8292 PWs) bands (ev): -18.1467 -18.1467 -18.1465 -18.1465 -4.9626 -4.9626 -4.9593 -4.9593 -3.1015 -3.1015 -3.0889 -3.0889 -3.0243 -3.0243 -2.9927 -2.9927 -0.2664 -0.2664 0.1014 0.1014 0.1748 0.1748 0.2017 0.2017 3.5902 3.5902 4.0360 4.0360 4.5817 4.5817 4.7177 4.7177 5.8638 5.8638 5.9988 5.9988 6.0486 6.0486 6.1250 6.1250 6.2178 6.2178 6.2582 6.2582 6.2621 6.2621 6.3746 6.3746 6.4713 6.4713 6.5040 6.5040 6.5179 6.5179 6.5714 6.5714 6.6049 6.6049 6.6519 6.6519 6.7177 6.7177 6.7340 6.7340 6.8110 6.8110 6.8302 6.8302 6.8787 6.8787 6.9496 6.9496 7.3658 7.3658 7.3714 7.3714 7.5251 7.5251 7.6536 7.6536 7.9336 7.9336 8.0609 8.0609 11.5990 11.5990 11.8038 11.8038 11.9853 11.9853 12.1600 12.1600 12.5580 12.5580 12.9188 12.9188 13.0764 13.0764 13.3435 13.3435 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4000 0.1437 ( 8292 PWs) bands (ev): -18.1467 -18.1467 -18.1466 -18.1466 -4.9619 -4.9619 -4.9601 -4.9601 -3.1013 -3.1013 -3.0934 -3.0934 -3.0146 -3.0146 -2.9987 -2.9987 -0.2608 -0.2608 0.0995 0.0995 0.1812 0.1812 0.2027 0.2027 3.4977 3.4977 3.9969 3.9969 4.6598 4.6598 4.7036 4.7036 5.9533 5.9533 5.9916 5.9916 6.0670 6.0670 6.1649 6.1649 6.2047 6.2047 6.2483 6.2483 6.2695 6.2695 6.3766 6.3766 6.4420 6.4420 6.5115 6.5115 6.5211 6.5211 6.5606 6.5606 6.6180 6.6180 6.6899 6.6899 6.7127 6.7127 6.7692 6.7692 6.8165 6.8165 6.8717 6.8717 6.8870 6.8870 6.9985 6.9985 7.3365 7.3365 7.3642 7.3642 7.3990 7.3990 7.7211 7.7211 7.9097 7.9097 8.0729 8.0729 11.0749 11.0749 11.2529 11.2529 12.1388 12.1388 12.2168 12.2168 12.6864 12.6864 13.1167 13.1167 13.2701 13.2701 13.8384 13.8385 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 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1437 ( 8292 PWs) bands (ev): -18.1467 -18.1467 -18.1466 -18.1466 -4.9619 -4.9619 -4.9601 -4.9601 -3.1013 -3.1013 -3.0934 -3.0934 -3.0146 -3.0146 -2.9987 -2.9987 -0.2608 -0.2608 0.0995 0.0995 0.1812 0.1812 0.2027 0.2027 3.4977 3.4977 3.9969 3.9969 4.6598 4.6598 4.7036 4.7036 5.9533 5.9533 5.9916 5.9916 6.0670 6.0670 6.1649 6.1649 6.2047 6.2047 6.2483 6.2483 6.2695 6.2695 6.3766 6.3766 6.4420 6.4420 6.5115 6.5115 6.5211 6.5211 6.5606 6.5606 6.6180 6.6180 6.6899 6.6899 6.7127 6.7127 6.7692 6.7692 6.8165 6.8165 6.8717 6.8717 6.8870 6.8870 6.9985 6.9985 7.3365 7.3365 7.3642 7.3642 7.3990 7.3990 7.7211 7.7211 7.9097 7.9097 8.0729 8.0729 11.0749 11.0749 11.2529 11.2529 12.1388 12.1388 12.2168 12.2168 12.6864 12.6864 13.1167 13.1167 13.2701 13.2701 13.8384 13.8385 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 0.0000 0.0000 0.0000 0.0000 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 9.4142 ev ! total energy = -696.52030187 Ry Harris-Foulkes estimate = -696.52030186 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.20916929 Ry hartree contribution = 201.38552773 Ry xc contribution = -268.46429957 Ry ewald contribution = -390.23221414 Ry smearing contrib. (-TS) = -0.00014660 Ry convergence has been achieved in 11 iterations Writing output data file BaxCuSbx2.save init_run : 3.85s CPU 4.01s WALL ( 1 calls) electrons : 152.63s CPU 154.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 3.54s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 132.74s CPU 134.07s WALL ( 12 calls) sum_band : 18.10s CPU 18.28s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.74s CPU 1.76s WALL ( 12 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.23s WALL ( 600 calls) cegterg : 129.10s CPU 130.26s WALL ( 288 calls) Called by sum_band: sum_band:bec : 3.38s CPU 3.38s WALL ( 288 calls) addusdens : 0.72s CPU 0.71s WALL ( 12 calls) Called by *egterg: h_psi : 77.40s CPU 78.49s WALL ( 1396 calls) s_psi : 6.30s CPU 6.24s WALL ( 1396 calls) g_psi : 0.09s CPU 0.08s WALL ( 1084 calls) cdiaghg : 36.92s CPU 37.03s WALL ( 1348 calls) cegterg:over : 4.88s CPU 4.91s WALL ( 1084 calls) cegterg:upda : 2.83s CPU 2.84s WALL ( 1084 calls) cegterg:last : 0.96s CPU 0.98s WALL ( 288 calls) cdiaghg:chol : 1.48s CPU 1.54s WALL ( 1348 calls) cdiaghg:inve : 1.16s CPU 1.13s WALL ( 1348 calls) cdiaghg:para : 2.68s CPU 2.55s WALL ( 2696 calls) Called by h_psi: h_psi:vloc : 64.44s CPU 65.46s WALL ( 1396 calls) h_psi:vnl : 12.88s CPU 12.92s WALL ( 1396 calls) add_vuspsi : 6.80s CPU 6.80s WALL ( 1396 calls) General routines calbec : 8.15s CPU 8.23s WALL ( 1684 calls) fft : 0.21s CPU 0.20s WALL ( 366 calls) ffts : 0.03s CPU 0.04s WALL ( 96 calls) fftw : 73.90s CPU 75.07s WALL ( 385840 calls) interpolate : 0.07s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 54.53s CPU 55.60s WALL ( 386302 calls) PWSCF : 2m45.33s CPU 2m49.70s WALL This run was terminated on: 22:37:27 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=