Program PWSCF v.5.1.1 starts on 21Jul2015 at 4:28:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 34 10 1370 848 136 Max 47 35 11 1375 865 139 Sum 2255 1643 489 65921 41039 6565 bravais-lattice index = 14 lattice parameter (alat) = 12.2952 a.u. unit-cell volume = 915.6112 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.295245 celldm(2)= 1.000000 celldm(3)= 0.690555 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.700810 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.700810 0.713348 0.000000 ) a(3) = ( 0.000000 0.000000 0.690555 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.982424 -0.000000 ) b(2) = ( 0.000000 1.401840 -0.000000 ) b(3) = ( 0.000000 0.000000 1.448111 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Sn 14.00 118.71000 Sn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2896223), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5792445), wk = 0.0160000 k( 4) = ( 0.0000000 0.2803681 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2803681 0.2896223), wk = 0.0160000 k( 6) = ( 0.0000000 0.2803681 0.5792445), wk = 0.0160000 k( 7) = ( 0.0000000 0.5607361 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5607361 0.2896223), wk = 0.0160000 k( 9) = ( 0.0000000 0.5607361 0.5792445), wk = 0.0160000 k( 10) = ( 0.2000000 0.1964847 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1964847 0.2896223), wk = 0.0160000 k( 12) = ( 0.2000000 0.1964847 0.5792445), wk = 0.0160000 k( 13) = ( 0.2000000 0.4768528 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.4768528 0.2896223), wk = 0.0160000 k( 15) = ( 0.2000000 0.4768528 0.5792445), wk = 0.0160000 k( 16) = ( 0.2000000 0.7572208 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.7572208 0.2896223), wk = 0.0160000 k( 18) = ( 0.2000000 0.7572208 0.5792445), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3642514 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3642514 0.2896223), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3642514 0.5792445), wk = 0.0160000 k( 22) = ( 0.2000000 -0.0838833 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0838833 0.2896223), wk = 0.0160000 k( 24) = ( 0.2000000 -0.0838833 0.5792445), wk = 0.0160000 k( 25) = ( 0.4000000 0.3929694 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.3929694 0.2896223), wk = 0.0160000 k( 27) = ( 0.4000000 0.3929694 0.5792445), wk = 0.0160000 k( 28) = ( 0.4000000 0.6733375 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.6733375 0.2896223), wk = 0.0160000 k( 30) = ( 0.4000000 0.6733375 0.5792445), wk = 0.0160000 k( 31) = ( 0.4000000 0.9537055 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.9537055 0.2896223), wk = 0.0160000 k( 33) = ( 0.4000000 0.9537055 0.5792445), wk = 0.0160000 k( 34) = ( 0.4000000 -0.1677667 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1677667 0.2896223), wk = 0.0160000 k( 36) = ( 0.4000000 -0.1677667 0.5792445), wk = 0.0160000 k( 37) = ( 0.4000000 0.1126014 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.1126014 0.2896223), wk = 0.0160000 k( 39) = ( 0.4000000 0.1126014 0.5792445), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2803681 0.2896223), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2803681 0.5792445), wk = 0.0160000 k( 42) = ( 0.0000000 -0.5607361 0.2896223), wk = 0.0160000 k( 43) = ( 0.0000000 -0.5607361 0.5792445), wk = 0.0160000 k( 44) = ( -0.2000000 -0.1964847 0.2896223), wk = 0.0160000 k( 45) = ( -0.2000000 -0.1964847 0.5792445), wk = 0.0160000 k( 46) = ( -0.2000000 -0.4768528 0.2896223), wk = 0.0160000 k( 47) = ( -0.2000000 -0.4768528 0.5792445), wk = 0.0160000 k( 48) = ( -0.2000000 -0.7572208 0.2896223), wk = 0.0160000 k( 49) = ( -0.2000000 -0.7572208 0.5792445), wk = 0.0160000 k( 50) = ( -0.2000000 0.3642514 0.2896223), wk = 0.0160000 k( 51) = ( -0.2000000 0.3642514 0.5792445), wk = 0.0160000 k( 52) = ( -0.2000000 0.0838833 0.2896223), wk = 0.0160000 k( 53) = ( -0.2000000 0.0838833 0.5792445), wk = 0.0160000 k( 54) = ( -0.4000000 -0.3929694 0.2896223), wk = 0.0160000 k( 55) = ( -0.4000000 -0.3929694 0.5792445), wk = 0.0160000 k( 56) = ( -0.4000000 -0.6733375 0.2896223), wk = 0.0160000 k( 57) = ( -0.4000000 -0.6733375 0.5792445), wk = 0.0160000 k( 58) = ( -0.4000000 -0.9537055 0.2896223), wk = 0.0160000 k( 59) = ( -0.4000000 -0.9537055 0.5792445), wk = 0.0160000 k( 60) = ( -0.4000000 0.1677667 0.2896223), wk = 0.0160000 k( 61) = ( -0.4000000 0.1677667 0.5792445), wk = 0.0160000 k( 62) = ( -0.4000000 -0.1126014 0.2896223), wk = 0.0160000 k( 63) = ( -0.4000000 -0.1126014 0.5792445), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 44) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 55) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 65921 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 41039 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 220, 58) NL pseudopotentials 0.23 Mb ( 110, 136) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1375) G-vector shells 0.01 Mb ( 711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 220, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.98261, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 44.7 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 6.5 total cpu time spent up to now is 102.6 secs total energy = -466.44296947 Ry Harris-Foulkes estimate = -466.45539710 Ry estimated scf accuracy < 0.05712132 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.2 total cpu time spent up to now is 120.3 secs total energy = -466.44550401 Ry Harris-Foulkes estimate = -466.44676706 Ry estimated scf accuracy < 0.01411615 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 3.4 total cpu time spent up to now is 139.6 secs total energy = -466.44609721 Ry Harris-Foulkes estimate = -466.44596987 Ry estimated scf accuracy < 0.00365550 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.62E-06, avg # of iterations = 4.6 total cpu time spent up to now is 162.4 secs total energy = -466.44639454 Ry Harris-Foulkes estimate = -466.44639076 Ry estimated scf accuracy < 0.00019302 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 4.2 total cpu time spent up to now is 183.4 secs total energy = -466.44642805 Ry Harris-Foulkes estimate = -466.44641855 Ry estimated scf accuracy < 0.00003583 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.46E-08, avg # of iterations = 2.3 total cpu time spent up to now is 201.3 secs total energy = -466.44643342 Ry Harris-Foulkes estimate = -466.44643308 Ry estimated scf accuracy < 0.00000243 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 3.2 total cpu time spent up to now is 222.6 secs total energy = -466.44643397 Ry Harris-Foulkes estimate = -466.44643386 Ry estimated scf accuracy < 0.00000057 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 241.3 secs total energy = -466.44643407 Ry Harris-Foulkes estimate = -466.44643405 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 2.6 total cpu time spent up to now is 259.2 secs total energy = -466.44643408 Ry Harris-Foulkes estimate = -466.44643407 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 2.2 total cpu time spent up to now is 278.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5157 PWs) bands (ev): -27.1692 -27.1692 -27.1455 -27.1455 -13.0661 -13.0661 -12.9989 -12.9989 -12.9619 -12.9619 -12.9547 -12.9547 -12.0565 -12.0565 -12.0140 -12.0140 -11.9491 -11.9491 -11.8938 -11.8938 -11.8885 -11.8885 -11.8757 -11.8757 -10.0247 -10.0247 -9.9279 -9.9279 -8.9414 -8.9414 -8.8420 -8.8420 -8.8130 -8.8130 -8.7365 -8.7365 -0.4851 -0.4851 3.1552 3.1552 6.5144 6.5144 7.0777 7.0777 7.5124 7.5124 8.6461 8.6461 9.3916 9.3916 9.6060 9.6060 10.9860 10.9860 11.1408 11.1408 11.7560 11.7561 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 0.4795 0.4795 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 0.2896 ( 5153 PWs) bands (ev): -27.1660 -27.1660 -27.1468 -27.1468 -13.0592 -13.0592 -13.0056 -13.0056 -12.9586 -12.9586 -12.9544 -12.9544 -12.0517 -12.0517 -12.0158 -12.0158 -11.9488 -11.9488 -11.9089 -11.9089 -11.8863 -11.8863 -11.8748 -11.8748 -10.0182 -10.0182 -9.9398 -9.9398 -8.9287 -8.9287 -8.8505 -8.8505 -8.8148 -8.8148 -8.7655 -8.7655 -0.1674 -0.1674 3.0124 3.0124 6.1222 6.1222 6.7720 6.7720 7.1205 7.1205 8.7232 8.7232 9.3942 9.3942 9.8648 9.8648 10.1785 10.1785 10.4579 10.4579 12.1984 12.1985 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 0.0032 0.0032 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 0.5792 ( 5156 PWs) bands (ev): -27.1587 -27.1587 -27.1513 -27.1513 -13.0418 -13.0418 -13.0217 -13.0217 -12.9547 -12.9547 -12.9536 -12.9536 -12.0402 -12.0402 -12.0240 -12.0240 -11.9463 -11.9463 -11.9237 -11.9237 -11.8886 -11.8886 -11.8777 -11.8777 -9.9990 -9.9990 -9.9690 -9.9690 -8.8977 -8.8977 -8.8632 -8.8632 -8.8244 -8.8244 -8.8147 -8.8147 0.7383 0.7383 2.0382 2.0382 5.9483 5.9483 6.8429 6.8429 7.3217 7.3217 7.8432 7.8432 8.2989 8.2989 9.0226 9.0226 10.6965 10.6965 11.4283 11.4283 12.3199 12.3199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2804-0.0000 ( 5166 PWs) bands (ev): -27.1679 -27.1679 -27.1463 -27.1463 -13.0660 -13.0660 -12.9999 -12.9999 -12.9614 -12.9614 -12.9553 -12.9553 -12.0563 -12.0563 -12.0168 -12.0168 -11.9489 -11.9489 -11.8947 -11.8947 -11.8875 -11.8875 -11.8757 -11.8757 -10.0190 -10.0190 -9.9375 -9.9375 -8.9346 -8.9346 -8.8469 -8.8469 -8.8223 -8.8223 -8.7397 -8.7397 -0.3262 -0.3262 3.2353 3.2353 5.8777 5.8777 7.2039 7.2039 7.4248 7.4248 8.1414 8.1414 9.3156 9.3156 10.2215 10.2215 10.5934 10.5934 11.0512 11.0512 11.4713 11.4713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2804 0.2896 ( 5163 PWs) bands (ev): -27.1650 -27.1650 -27.1475 -27.1475 -13.0592 -13.0592 -13.0063 -13.0063 -12.9579 -12.9579 -12.9545 -12.9545 -12.0519 -12.0519 -12.0170 -12.0170 -11.9489 -11.9489 -11.9070 -11.9070 -11.8866 -11.8866 -11.8745 -11.8745 -10.0151 -10.0151 -9.9488 -9.9488 -8.9264 -8.9264 -8.8538 -8.8538 -8.8273 -8.8273 -8.7640 -8.7640 -0.0320 -0.0320 3.0315 3.0315 5.9886 5.9886 6.3910 6.3910 7.2697 7.2697 8.1012 8.1012 9.3269 9.3269 10.1945 10.1945 10.7604 10.7604 10.9741 10.9741 11.8542 11.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2804 0.5792 ( 5140 PWs) bands (ev): -27.1582 -27.1582 -27.1515 -27.1515 -13.0418 -13.0418 -13.0218 -13.0218 -12.9536 -12.9536 -12.9527 -12.9527 -12.0400 -12.0400 -12.0236 -12.0236 -11.9449 -11.9449 -11.9233 -11.9233 -11.8867 -11.8867 -11.8768 -11.8768 -10.0020 -10.0020 -9.9753 -9.9753 -8.9074 -8.9074 -8.8723 -8.8723 -8.8301 -8.8301 -8.8046 -8.8046 0.8118 0.8118 2.0387 2.0387 5.9793 5.9793 6.7660 6.7660 6.9949 6.9949 7.6880 7.6880 8.6124 8.6124 9.2134 9.2134 11.1680 11.1680 11.4014 11.4015 12.1169 12.1169 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 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5607-0.0000 ( 5159 PWs) bands (ev): -27.1656 -27.1656 -27.1479 -27.1479 -13.0660 -13.0660 -13.0014 -13.0014 -12.9606 -12.9606 -12.9564 -12.9564 -12.0561 -12.0561 -12.0211 -12.0211 -11.9487 -11.9487 -11.8960 -11.8960 -11.8860 -11.8860 -11.8758 -11.8758 -10.0085 -10.0085 -9.9549 -9.9549 -8.9242 -8.9242 -8.8668 -8.8668 -8.8220 -8.8220 -8.7462 -8.7462 -0.0478 -0.0478 3.3649 3.3649 5.3558 5.3558 6.7672 6.7672 7.1510 7.1510 7.7804 7.7804 9.6667 9.6667 10.0279 10.0279 10.6958 10.6958 11.3365 11.3365 11.4209 11.4209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5607 0.2896 ( 5151 PWs) bands (ev): -27.1631 -27.1631 -27.1487 -27.1487 -13.0591 -13.0591 -13.0073 -13.0073 -12.9566 -12.9566 -12.9547 -12.9547 -12.0522 -12.0522 -12.0187 -12.0187 -11.9489 -11.9489 -11.9041 -11.9041 -11.8871 -11.8871 -11.8741 -11.8741 -10.0089 -10.0089 -9.9651 -9.9651 -8.9256 -8.9256 -8.8673 -8.8673 -8.8324 -8.8324 -8.7648 -8.7648 0.2030 0.2030 3.0503 3.0503 5.6010 5.6010 6.4222 6.4222 6.9948 6.9948 7.6612 7.6612 9.2782 9.2782 10.2211 10.2211 10.9432 10.9432 11.3615 11.3615 11.8063 11.8065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5607 0.5792 ( 5119 PWs) bands (ev): -27.1573 -27.1573 -27.1518 -27.1518 -13.0416 -13.0416 -13.0219 -13.0219 -12.9519 -12.9519 -12.9511 -12.9511 -12.0395 -12.0395 -12.0231 -12.0231 -11.9430 -11.9430 -11.9227 -11.9227 -11.8836 -11.8836 -11.8752 -11.8752 -10.0051 -10.0051 -9.9874 -9.9874 -8.9208 -8.9208 -8.8923 -8.8923 -8.8260 -8.8260 -8.7982 -8.7982 0.9360 0.9360 2.0370 2.0370 6.0180 6.0180 6.6175 6.6175 6.7724 6.7724 7.5036 7.5036 8.7719 8.7719 9.3787 9.3787 11.2353 11.2353 11.8552 11.8552 12.1875 12.1875 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1965-0.0000 ( 5166 PWs) bands (ev): -27.1679 -27.1679 -27.1463 -27.1463 -13.0660 -13.0660 -12.9999 -12.9999 -12.9614 -12.9614 -12.9553 -12.9553 -12.0563 -12.0563 -12.0168 -12.0168 -11.9489 -11.9489 -11.8947 -11.8947 -11.8875 -11.8875 -11.8757 -11.8757 -10.0190 -10.0190 -9.9375 -9.9375 -8.9346 -8.9346 -8.8469 -8.8469 -8.8223 -8.8223 -8.7397 -8.7397 -0.3262 -0.3262 3.2353 3.2353 5.8777 5.8777 7.2039 7.2039 7.4248 7.4248 8.1414 8.1414 9.3156 9.3156 10.2215 10.2215 10.5934 10.5934 11.0512 11.0512 11.4713 11.4713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1965 0.2896 ( 5163 PWs) bands (ev): -27.1650 -27.1650 -27.1475 -27.1475 -13.0592 -13.0592 -13.0063 -13.0063 -12.9579 -12.9579 -12.9545 -12.9545 -12.0519 -12.0519 -12.0170 -12.0170 -11.9489 -11.9489 -11.9070 -11.9070 -11.8866 -11.8866 -11.8745 -11.8745 -10.0151 -10.0151 -9.9488 -9.9488 -8.9264 -8.9264 -8.8538 -8.8538 -8.8273 -8.8273 -8.7640 -8.7640 -0.0320 -0.0320 3.0315 3.0315 5.9886 5.9886 6.3910 6.3910 7.2697 7.2697 8.1012 8.1012 9.3269 9.3269 10.1945 10.1945 10.7604 10.7604 10.9741 10.9741 11.8543 11.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1965 0.5792 ( 5140 PWs) bands (ev): -27.1582 -27.1582 -27.1515 -27.1515 -13.0418 -13.0418 -13.0218 -13.0218 -12.9536 -12.9536 -12.9527 -12.9527 -12.0400 -12.0400 -12.0236 -12.0236 -11.9449 -11.9449 -11.9233 -11.9233 -11.8867 -11.8867 -11.8768 -11.8768 -10.0020 -10.0020 -9.9753 -9.9753 -8.9074 -8.9074 -8.8723 -8.8723 -8.8301 -8.8301 -8.8046 -8.8046 0.8118 0.8118 2.0387 2.0387 5.9793 5.9793 6.7660 6.7660 6.9949 6.9949 7.6880 7.6880 8.6124 8.6124 9.2134 9.2134 11.1680 11.1680 11.4014 11.4014 12.1169 12.1169 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 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4769-0.0000 ( 5155 PWs) bands (ev): -27.1663 -27.1663 -27.1472 -27.1472 -13.0661 -13.0661 -13.0012 -13.0012 -12.9608 -12.9608 -12.9563 -12.9563 -12.0562 -12.0562 -12.0209 -12.0209 -11.9488 -11.9488 -11.8958 -11.8958 -11.8865 -11.8865 -11.8757 -11.8757 -10.0113 -10.0113 -9.9514 -9.9514 -8.9269 -8.9269 -8.8647 -8.8647 -8.8249 -8.8249 -8.7418 -8.7418 -0.0725 -0.0725 3.4679 3.4679 5.1332 5.1332 7.0214 7.0214 7.2880 7.2880 7.4639 7.4639 9.7989 9.7989 10.1267 10.1267 11.0187 11.0187 11.0759 11.0759 11.2876 11.2876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4769 0.2896 ( 5145 PWs) bands (ev): -27.1636 -27.1636 -27.1482 -27.1482 -13.0591 -13.0591 -13.0071 -13.0071 -12.9568 -12.9568 -12.9545 -12.9545 -12.0522 -12.0522 -12.0186 -12.0186 -11.9489 -11.9489 -11.9044 -11.9044 -11.8869 -11.8869 -11.8741 -11.8741 -10.0109 -10.0109 -9.9621 -9.9621 -8.9248 -8.9248 -8.8692 -8.8692 -8.8315 -8.8315 -8.7643 -8.7643 0.1790 0.1790 3.0909 3.0909 5.4984 5.4984 6.4171 6.4171 7.2954 7.2954 7.5035 7.5035 9.3098 9.3098 10.0831 10.0831 10.9255 10.9255 11.6932 11.6932 11.7646 11.7646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4769 0.5792 ( 5135 PWs) bands (ev): -27.1575 -27.1575 -27.1516 -27.1516 -13.0416 -13.0416 -13.0218 -13.0218 -12.9524 -12.9524 -12.9508 -12.9508 -12.0395 -12.0395 -12.0231 -12.0231 -11.9429 -11.9429 -11.9228 -11.9228 -11.8836 -11.8836 -11.8751 -11.8751 -10.0057 -10.0057 -9.9855 -9.9855 -8.9209 -8.9209 -8.8799 -8.8799 -8.8372 -8.8372 -8.8000 -8.8000 0.9145 0.9145 2.0257 2.0257 6.2426 6.2426 6.4357 6.4357 6.8606 6.8606 7.4585 7.4585 8.9419 8.9419 9.4011 9.4011 10.6455 10.6455 11.5516 11.5517 12.3112 12.5976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7572-0.0000 ( 5137 PWs) bands (ev): -27.1645 -27.1645 -27.1490 -27.1490 -13.0659 -13.0659 -13.0017 -13.0017 -12.9604 -12.9604 -12.9566 -12.9566 -12.0560 -12.0560 -12.0214 -12.0214 -11.9485 -11.9485 -11.8963 -11.8963 -11.8856 -11.8856 -11.8758 -11.8758 -10.0029 -10.0029 -9.9615 -9.9615 -8.9179 -8.9179 -8.8721 -8.8721 -8.8178 -8.8178 -8.7530 -8.7530 -0.0090 -0.0090 3.2795 3.2795 5.3390 5.3390 6.9787 6.9787 7.2311 7.2311 7.7682 7.7682 9.3791 9.3791 10.0388 10.0388 10.4561 10.4561 11.2739 11.2739 11.4712 11.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7572 0.2896 ( 5132 PWs) bands (ev): -27.1622 -27.1622 -27.1497 -27.1497 -13.0590 -13.0590 -13.0075 -13.0075 -12.9564 -12.9564 -12.9548 -12.9548 -12.0521 -12.0521 -12.0189 -12.0189 -11.9490 -11.9490 -11.9036 -11.9036 -11.8874 -11.8874 -11.8740 -11.8740 -10.0047 -10.0047 -9.9707 -9.9707 -8.9247 -8.9247 -8.8726 -8.8726 -8.8258 -8.8258 -8.7675 -8.7675 0.2409 0.2409 3.0142 3.0142 5.6283 5.6283 6.1712 6.1712 7.2683 7.2683 7.7320 7.7320 9.2035 9.2035 10.1899 10.1899 10.7004 10.7004 11.1623 11.1623 11.7823 11.7823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7572 0.5792 ( 5131 PWs) bands (ev): -27.1569 -27.1569 -27.1522 -27.1522 -13.0416 -13.0416 -13.0221 -13.0221 -12.9520 -12.9520 -12.9509 -12.9509 -12.0394 -12.0394 -12.0232 -12.0232 -11.9431 -11.9431 -11.9225 -11.9225 -11.8837 -11.8837 -11.8752 -11.8752 -10.0040 -10.0040 -9.9906 -9.9906 -8.9279 -8.9279 -8.8954 -8.8954 -8.8230 -8.8230 -8.7901 -8.7901 0.9708 0.9708 2.0590 2.0590 5.9043 5.9043 6.2912 6.2912 6.9223 6.9223 7.5099 7.5099 9.0280 9.0280 9.6194 9.6194 11.1463 11.1463 11.5028 11.5028 12.0341 12.0341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3643 0.0000 ( 5148 PWs) bands (ev): -27.1652 -27.1652 -27.1490 -27.1490 -13.0658 -13.0658 -13.0007 -13.0007 -12.9608 -12.9608 -12.9556 -12.9556 -12.0560 -12.0560 -12.0178 -12.0178 -11.9483 -11.9483 -11.8955 -11.8955 -11.8860 -11.8860 -11.8759 -11.8759 -10.0072 -10.0072 -9.9516 -9.9516 -8.9192 -8.9192 -8.8553 -8.8553 -8.8167 -8.8167 -8.7570 -8.7570 -0.2248 -0.2248 2.9904 2.9904 6.2489 6.2489 7.1323 7.1323 7.4052 7.4052 8.4454 8.4454 9.1632 9.1632 9.8925 9.8925 10.4562 10.4562 10.9001 10.9001 11.3101 11.3102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3643 0.2896 ( 5145 PWs) bands (ev): -27.1628 -27.1628 -27.1496 -27.1496 -13.0590 -13.0590 -13.0069 -13.0069 -12.9573 -12.9573 -12.9547 -12.9547 -12.0516 -12.0516 -12.0176 -12.0176 -11.9490 -11.9490 -11.9057 -11.9057 -11.8874 -11.8874 -11.8743 -11.8743 -10.0064 -10.0064 -9.9610 -9.9610 -8.9235 -8.9235 -8.8570 -8.8570 -8.8263 -8.8263 -8.7666 -8.7666 0.0648 0.0648 2.9149 2.9149 5.8056 5.8056 6.5303 6.5303 7.3304 7.3304 8.2900 8.2900 9.1580 9.1580 10.3019 10.3019 10.5583 10.5583 11.1205 11.1205 11.6632 11.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3643 0.5792 ( 5148 PWs) bands (ev): -27.1573 -27.1573 -27.1523 -27.1523 -13.0418 -13.0418 -13.0221 -13.0221 -12.9531 -12.9531 -12.9528 -12.9528 -12.0397 -12.0397 -12.0238 -12.0238 -11.9452 -11.9452 -11.9230 -11.9230 -11.8869 -11.8869 -11.8769 -11.8769 -10.0007 -10.0007 -9.9820 -9.9820 -8.9211 -8.9211 -8.8922 -8.8922 -8.8125 -8.8125 -8.7856 -8.7856 0.8975 0.8975 2.0936 2.0936 5.5289 5.5289 6.3937 6.3937 7.1805 7.1805 7.7828 7.7828 8.9605 8.9605 9.6649 9.6649 11.1154 11.1154 11.4603 11.4603 11.7207 11.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0839-0.0000 ( 5147 PWs) bands (ev): -27.1674 -27.1674 -27.1472 -27.1472 -13.0659 -13.0659 -12.9995 -12.9995 -12.9614 -12.9614 -12.9549 -12.9549 -12.0562 -12.0562 -12.0149 -12.0149 -11.9486 -11.9486 -11.8945 -11.8945 -11.8872 -11.8872 -11.8759 -11.8759 -10.0171 -10.0171 -9.9371 -9.9371 -8.9304 -8.9304 -8.8440 -8.8440 -8.8135 -8.8135 -8.7489 -8.7489 -0.4106 -0.4106 2.9800 2.9800 6.8339 6.8339 7.1148 7.1148 7.4999 7.4999 8.6420 8.6420 9.3749 9.3749 9.5756 9.5756 10.7658 10.7658 10.8720 10.8720 11.6769 11.8529 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 0.5552 0.5552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0839 0.2896 ( 5150 PWs) bands (ev): -27.1646 -27.1646 -27.1483 -27.1483 -13.0591 -13.0591 -13.0061 -13.0061 -12.9583 -12.9583 -12.9545 -12.9545 -12.0515 -12.0515 -12.0163 -12.0163 -11.9490 -11.9490 -11.9079 -11.9079 -11.8869 -11.8869 -11.8747 -11.8747 -10.0128 -10.0128 -9.9478 -9.9478 -8.9258 -8.9258 -8.8457 -8.8457 -8.8250 -8.8250 -8.7645 -8.7645 -0.0970 -0.0970 2.9298 2.9298 5.8205 5.8205 7.1317 7.1317 7.2570 7.2570 8.8567 8.8567 9.0737 9.0737 9.6021 9.6021 10.3656 10.3656 10.9040 10.9040 11.4588 11.4588 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 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 = 0.2000-0.0839 0.5792 ( 5152 PWs) bands (ev): -27.1581 -27.1581 -27.1519 -27.1519 -13.0419 -13.0419 -13.0219 -13.0219 -12.9545 -12.9545 -12.9535 -12.9535 -12.0401 -12.0401 -12.0241 -12.0241 -11.9464 -11.9464 -11.9234 -11.9234 -11.8888 -11.8888 -11.8779 -11.8779 -9.9986 -9.9986 -9.9737 -9.9737 -8.9113 -8.9113 -8.8773 -8.8773 -8.8176 -8.8176 -8.7913 -8.7913 0.7995 0.7995 2.0798 2.0798 5.5727 5.5727 6.6220 6.6220 7.3824 7.3824 7.9243 7.9243 8.6381 8.6381 9.3577 9.3577 10.8067 10.8067 11.4899 11.4899 11.7617 11.7617 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 0.6230 0.6230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3930-0.0000 ( 5159 PWs) bands (ev): -27.1656 -27.1656 -27.1479 -27.1479 -13.0660 -13.0660 -13.0014 -13.0014 -12.9606 -12.9606 -12.9564 -12.9564 -12.0561 -12.0561 -12.0211 -12.0211 -11.9487 -11.9487 -11.8960 -11.8960 -11.8860 -11.8860 -11.8758 -11.8758 -10.0085 -10.0085 -9.9549 -9.9549 -8.9242 -8.9242 -8.8668 -8.8668 -8.8220 -8.8220 -8.7462 -8.7462 -0.0478 -0.0478 3.3649 3.3649 5.3558 5.3558 6.7672 6.7672 7.1510 7.1510 7.7804 7.7804 9.6667 9.6667 10.0279 10.0279 10.6958 10.6958 11.3365 11.3365 11.4209 11.4209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3930 0.2896 ( 5151 PWs) bands (ev): -27.1631 -27.1631 -27.1487 -27.1487 -13.0591 -13.0591 -13.0073 -13.0073 -12.9566 -12.9566 -12.9547 -12.9547 -12.0522 -12.0522 -12.0187 -12.0187 -11.9489 -11.9489 -11.9041 -11.9041 -11.8871 -11.8871 -11.8741 -11.8741 -10.0089 -10.0089 -9.9651 -9.9651 -8.9256 -8.9256 -8.8673 -8.8673 -8.8324 -8.8324 -8.7648 -8.7648 0.2030 0.2030 3.0503 3.0503 5.6010 5.6010 6.4222 6.4222 6.9948 6.9948 7.6612 7.6612 9.2782 9.2782 10.2211 10.2211 10.9432 10.9432 11.3615 11.3615 11.8063 11.8065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3930 0.5792 ( 5119 PWs) bands (ev): -27.1573 -27.1573 -27.1518 -27.1518 -13.0416 -13.0416 -13.0219 -13.0219 -12.9519 -12.9519 -12.9511 -12.9511 -12.0395 -12.0395 -12.0231 -12.0231 -11.9430 -11.9430 -11.9227 -11.9227 -11.8836 -11.8836 -11.8752 -11.8752 -10.0051 -10.0051 -9.9874 -9.9874 -8.9208 -8.9208 -8.8923 -8.8923 -8.8260 -8.8260 -8.7982 -8.7982 0.9360 0.9360 2.0370 2.0370 6.0180 6.0180 6.6175 6.6175 6.7724 6.7724 7.5036 7.5036 8.7719 8.7719 9.3787 9.3787 11.2353 11.2353 11.8552 11.8552 12.1875 12.1875 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6733-0.0000 ( 5137 PWs) bands (ev): -27.1645 -27.1645 -27.1490 -27.1490 -13.0659 -13.0659 -13.0017 -13.0017 -12.9604 -12.9604 -12.9566 -12.9566 -12.0560 -12.0560 -12.0214 -12.0214 -11.9485 -11.9485 -11.8963 -11.8963 -11.8856 -11.8856 -11.8758 -11.8758 -10.0029 -10.0029 -9.9615 -9.9615 -8.9179 -8.9179 -8.8721 -8.8721 -8.8178 -8.8178 -8.7530 -8.7530 -0.0090 -0.0090 3.2795 3.2795 5.3390 5.3390 6.9787 6.9787 7.2311 7.2311 7.7682 7.7682 9.3791 9.3791 10.0388 10.0388 10.4561 10.4561 11.2739 11.2739 11.4711 11.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6733 0.2896 ( 5132 PWs) bands (ev): -27.1622 -27.1622 -27.1497 -27.1497 -13.0590 -13.0590 -13.0075 -13.0075 -12.9564 -12.9564 -12.9548 -12.9548 -12.0521 -12.0521 -12.0189 -12.0189 -11.9490 -11.9490 -11.9036 -11.9036 -11.8874 -11.8874 -11.8740 -11.8740 -10.0047 -10.0047 -9.9707 -9.9707 -8.9247 -8.9247 -8.8726 -8.8726 -8.8258 -8.8258 -8.7675 -8.7675 0.2409 0.2409 3.0142 3.0142 5.6283 5.6283 6.1712 6.1712 7.2683 7.2683 7.7320 7.7320 9.2035 9.2035 10.1899 10.1899 10.7004 10.7004 11.1623 11.1623 11.7823 11.7823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6733 0.5792 ( 5131 PWs) bands (ev): -27.1569 -27.1569 -27.1522 -27.1522 -13.0416 -13.0416 -13.0221 -13.0221 -12.9520 -12.9520 -12.9509 -12.9509 -12.0394 -12.0394 -12.0232 -12.0232 -11.9431 -11.9431 -11.9225 -11.9225 -11.8837 -11.8837 -11.8752 -11.8752 -10.0040 -10.0040 -9.9906 -9.9906 -8.9279 -8.9279 -8.8954 -8.8954 -8.8230 -8.8230 -8.7901 -8.7901 0.9708 0.9708 2.0590 2.0590 5.9043 5.9043 6.2912 6.2912 6.9223 6.9223 7.5099 7.5099 9.0280 9.0280 9.6194 9.6194 11.1463 11.1463 11.5028 11.5028 12.0341 12.0342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9537-0.0000 ( 5154 PWs) bands (ev): -27.1630 -27.1630 -27.1512 -27.1512 -13.0657 -13.0657 -13.0011 -13.0011 -12.9605 -12.9605 -12.9558 -12.9558 -12.0558 -12.0558 -12.0183 -12.0183 -11.9479 -11.9479 -11.8959 -11.8959 -11.8852 -11.8852 -11.8760 -11.8760 -9.9950 -9.9950 -9.9653 -9.9653 -8.9048 -8.9048 -8.8660 -8.8660 -8.8098 -8.8098 -8.7705 -8.7705 -0.1582 -0.1582 2.8581 2.8581 6.2749 6.2749 7.2381 7.2381 7.7014 7.7014 8.6270 8.6270 8.7806 8.7806 9.5119 9.5119 10.4856 10.4856 10.8087 10.8087 11.3516 11.3516 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 0.7900 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9537 0.2896 ( 5122 PWs) bands (ev): -27.1610 -27.1610 -27.1514 -27.1514 -13.0589 -13.0589 -13.0072 -13.0072 -12.9570 -12.9570 -12.9548 -12.9548 -12.0514 -12.0514 -12.0179 -12.0179 -11.9491 -11.9491 -11.9049 -11.9049 -11.8879 -11.8879 -11.8742 -11.8742 -9.9972 -9.9972 -9.9723 -9.9723 -8.9197 -8.9197 -8.8668 -8.8668 -8.8166 -8.8166 -8.7712 -8.7712 0.1286 0.1286 2.8416 2.8416 5.7558 5.7558 6.4481 6.4481 7.4563 7.4563 8.5012 8.5012 9.0908 9.0908 10.3395 10.3395 10.5879 10.5879 11.0870 11.0870 11.1568 11.1569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9537 0.5792 ( 5129 PWs) bands (ev): -27.1566 -27.1566 -27.1530 -27.1530 -13.0419 -13.0419 -13.0223 -13.0223 -12.9531 -12.9531 -12.9525 -12.9525 -12.0396 -12.0396 -12.0239 -12.0239 -11.9453 -11.9453 -11.9228 -11.9228 -11.8870 -11.8870 -11.8770 -11.8770 -9.9986 -9.9986 -9.9875 -9.9875 -8.9281 -8.9281 -8.9009 -8.9009 -8.8032 -8.8032 -8.7772 -8.7772 0.9542 0.9542 2.1290 2.1290 5.3205 5.3205 6.1697 6.1697 7.2220 7.2220 7.8283 7.8283 9.5340 9.5340 10.3026 10.3026 10.3308 10.3308 10.7074 10.7074 12.1462 12.1462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1678-0.0000 ( 5139 PWs) bands (ev): -27.1635 -27.1635 -27.1511 -27.1511 -13.0656 -13.0656 -13.0005 -13.0005 -12.9608 -12.9608 -12.9552 -12.9552 -12.0558 -12.0558 -12.0161 -12.0161 -11.9478 -11.9478 -11.8953 -11.8953 -11.8855 -11.8855 -11.8761 -11.8761 -9.9984 -9.9984 -9.9585 -9.9585 -8.9048 -8.9048 -8.8571 -8.8571 -8.8071 -8.8071 -8.7742 -8.7742 -0.2799 -0.2799 2.7155 2.7155 7.1764 7.1764 7.3433 7.3433 7.6398 7.6398 8.4078 8.4078 8.9653 8.9653 10.1280 10.1280 10.6500 10.6500 10.8844 10.8844 11.0316 11.0316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1678 0.2896 ( 5146 PWs) bands (ev): -27.1615 -27.1615 -27.1514 -27.1514 -13.0589 -13.0589 -13.0069 -13.0069 -12.9577 -12.9577 -12.9547 -12.9547 -12.0511 -12.0511 -12.0171 -12.0171 -11.9491 -11.9491 -11.9063 -11.9063 -11.8878 -11.8878 -11.8744 -11.8744 -9.9988 -9.9988 -9.9660 -9.9660 -8.9182 -8.9182 -8.8585 -8.8585 -8.8175 -8.8175 -8.7692 -8.7692 0.0266 0.0266 2.7795 2.7795 5.6337 5.6337 7.2244 7.2244 7.4451 7.4451 8.8913 8.8913 9.1573 9.1573 9.8168 9.8168 10.4815 10.4815 10.7297 10.7298 11.2959 11.2959 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 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 = 0.4000-0.1678 0.5792 ( 5162 PWs) bands (ev): -27.1569 -27.1569 -27.1530 -27.1530 -13.0420 -13.0420 -13.0224 -13.0224 -12.9540 -12.9540 -12.9534 -12.9534 -12.0398 -12.0398 -12.0243 -12.0243 -11.9466 -11.9466 -11.9230 -11.9230 -11.8890 -11.8890 -11.8781 -11.8781 -9.9960 -9.9960 -9.9832 -9.9832 -8.9241 -8.9241 -8.8990 -8.8990 -8.7953 -8.7953 -8.7751 -8.7751 0.9070 0.9070 2.1494 2.1494 5.1350 5.1350 6.2170 6.2170 7.4922 7.4922 8.0893 8.0893 9.2504 9.2504 9.8086 9.8086 11.0726 11.0726 11.1378 11.1378 11.6003 11.6003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1126-0.0000 ( 5148 PWs) bands (ev): -27.1652 -27.1652 -27.1490 -27.1490 -13.0658 -13.0658 -13.0007 -13.0007 -12.9608 -12.9608 -12.9556 -12.9556 -12.0560 -12.0560 -12.0178 -12.0178 -11.9483 -11.9483 -11.8955 -11.8955 -11.8860 -11.8860 -11.8759 -11.8759 -10.0072 -10.0072 -9.9516 -9.9516 -8.9192 -8.9192 -8.8553 -8.8553 -8.8167 -8.8167 -8.7570 -8.7570 -0.2248 -0.2248 2.9904 2.9904 6.2489 6.2489 7.1323 7.1323 7.4052 7.4052 8.4454 8.4454 9.1632 9.1632 9.8925 9.8925 10.4562 10.4562 10.9001 10.9001 11.3102 11.3102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1126 0.2896 ( 5145 PWs) bands (ev): -27.1628 -27.1628 -27.1496 -27.1496 -13.0590 -13.0590 -13.0069 -13.0069 -12.9573 -12.9573 -12.9547 -12.9547 -12.0516 -12.0516 -12.0176 -12.0176 -11.9490 -11.9490 -11.9057 -11.9057 -11.8874 -11.8874 -11.8743 -11.8743 -10.0064 -10.0064 -9.9610 -9.9610 -8.9235 -8.9235 -8.8570 -8.8570 -8.8263 -8.8263 -8.7666 -8.7666 0.0648 0.0648 2.9149 2.9149 5.8056 5.8056 6.5303 6.5303 7.3304 7.3304 8.2900 8.2900 9.1580 9.1580 10.3019 10.3019 10.5583 10.5583 11.1205 11.1205 11.6632 11.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1126 0.5792 ( 5148 PWs) bands (ev): -27.1573 -27.1573 -27.1523 -27.1523 -13.0418 -13.0418 -13.0221 -13.0221 -12.9531 -12.9531 -12.9528 -12.9528 -12.0397 -12.0397 -12.0238 -12.0238 -11.9452 -11.9452 -11.9230 -11.9230 -11.8869 -11.8869 -11.8769 -11.8769 -10.0007 -10.0007 -9.9820 -9.9820 -8.9211 -8.9211 -8.8922 -8.8922 -8.8125 -8.8125 -8.7856 -8.7856 0.8975 0.8975 2.0936 2.0936 5.5289 5.5289 6.3937 6.3937 7.1805 7.1805 7.7828 7.7828 8.9605 8.9605 9.6649 9.6649 11.1154 11.1154 11.4603 11.4603 11.7207 11.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2804 0.2896 ( 5163 PWs) bands (ev): -27.1650 -27.1650 -27.1475 -27.1475 -13.0592 -13.0592 -13.0063 -13.0063 -12.9579 -12.9579 -12.9545 -12.9545 -12.0519 -12.0519 -12.0170 -12.0170 -11.9489 -11.9489 -11.9070 -11.9070 -11.8866 -11.8866 -11.8745 -11.8745 -10.0151 -10.0151 -9.9488 -9.9488 -8.9264 -8.9264 -8.8538 -8.8538 -8.8273 -8.8273 -8.7640 -8.7640 -0.0320 -0.0320 3.0315 3.0315 5.9886 5.9886 6.3910 6.3910 7.2697 7.2697 8.1012 8.1012 9.3269 9.3269 10.1945 10.1945 10.7604 10.7604 10.9741 10.9741 11.8542 11.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2804 0.5792 ( 5140 PWs) bands (ev): -27.1582 -27.1582 -27.1515 -27.1515 -13.0418 -13.0418 -13.0218 -13.0218 -12.9536 -12.9536 -12.9527 -12.9527 -12.0400 -12.0400 -12.0236 -12.0236 -11.9449 -11.9449 -11.9233 -11.9233 -11.8867 -11.8867 -11.8768 -11.8768 -10.0020 -10.0020 -9.9753 -9.9753 -8.9074 -8.9074 -8.8723 -8.8723 -8.8301 -8.8301 -8.8046 -8.8046 0.8118 0.8118 2.0387 2.0387 5.9793 5.9793 6.7660 6.7660 6.9949 6.9949 7.6880 7.6880 8.6124 8.6124 9.2134 9.2134 11.1680 11.1680 11.4014 11.4015 12.1169 12.1169 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 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5607 0.2896 ( 5151 PWs) bands (ev): -27.1631 -27.1631 -27.1487 -27.1487 -13.0591 -13.0591 -13.0073 -13.0073 -12.9566 -12.9566 -12.9547 -12.9547 -12.0522 -12.0522 -12.0187 -12.0187 -11.9489 -11.9489 -11.9041 -11.9041 -11.8871 -11.8871 -11.8741 -11.8741 -10.0089 -10.0089 -9.9651 -9.9651 -8.9256 -8.9256 -8.8673 -8.8673 -8.8324 -8.8324 -8.7648 -8.7648 0.2030 0.2030 3.0503 3.0503 5.6010 5.6010 6.4222 6.4222 6.9948 6.9948 7.6612 7.6612 9.2782 9.2782 10.2211 10.2211 10.9432 10.9432 11.3615 11.3615 11.8059 11.8060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5607 0.5792 ( 5119 PWs) bands (ev): -27.1573 -27.1573 -27.1518 -27.1518 -13.0416 -13.0416 -13.0219 -13.0219 -12.9519 -12.9519 -12.9511 -12.9511 -12.0395 -12.0395 -12.0231 -12.0231 -11.9430 -11.9430 -11.9227 -11.9227 -11.8836 -11.8836 -11.8752 -11.8752 -10.0051 -10.0051 -9.9874 -9.9874 -8.9208 -8.9208 -8.8923 -8.8923 -8.8260 -8.8260 -8.7982 -8.7982 0.9360 0.9360 2.0370 2.0370 6.0180 6.0180 6.6175 6.6175 6.7724 6.7724 7.5036 7.5036 8.7719 8.7719 9.3787 9.3787 11.2353 11.2353 11.8552 11.8553 12.1875 12.1876 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1965 0.2896 ( 5163 PWs) bands (ev): -27.1650 -27.1650 -27.1475 -27.1475 -13.0592 -13.0592 -13.0063 -13.0063 -12.9579 -12.9579 -12.9545 -12.9545 -12.0519 -12.0519 -12.0170 -12.0170 -11.9489 -11.9489 -11.9070 -11.9070 -11.8866 -11.8866 -11.8745 -11.8745 -10.0151 -10.0151 -9.9488 -9.9488 -8.9264 -8.9264 -8.8538 -8.8538 -8.8273 -8.8273 -8.7640 -8.7640 -0.0320 -0.0320 3.0315 3.0315 5.9886 5.9886 6.3910 6.3910 7.2697 7.2697 8.1012 8.1012 9.3269 9.3269 10.1945 10.1945 10.7604 10.7604 10.9741 10.9741 11.8542 11.8542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1965 0.5792 ( 5140 PWs) bands (ev): -27.1582 -27.1582 -27.1515 -27.1515 -13.0418 -13.0418 -13.0218 -13.0218 -12.9536 -12.9536 -12.9527 -12.9527 -12.0400 -12.0400 -12.0236 -12.0236 -11.9449 -11.9449 -11.9233 -11.9233 -11.8867 -11.8867 -11.8768 -11.8768 -10.0020 -10.0020 -9.9753 -9.9753 -8.9074 -8.9074 -8.8723 -8.8723 -8.8301 -8.8301 -8.8046 -8.8046 0.8118 0.8118 2.0387 2.0387 5.9793 5.9793 6.7660 6.7660 6.9949 6.9949 7.6880 7.6880 8.6124 8.6124 9.2134 9.2134 11.1680 11.1680 11.4015 11.4015 12.1169 12.1169 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 0.9164 0.9164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4769 0.2896 ( 5145 PWs) bands (ev): -27.1636 -27.1636 -27.1482 -27.1482 -13.0591 -13.0591 -13.0071 -13.0071 -12.9568 -12.9568 -12.9545 -12.9545 -12.0522 -12.0522 -12.0186 -12.0186 -11.9489 -11.9489 -11.9044 -11.9044 -11.8869 -11.8869 -11.8741 -11.8741 -10.0109 -10.0109 -9.9621 -9.9621 -8.9248 -8.9248 -8.8692 -8.8692 -8.8315 -8.8315 -8.7643 -8.7643 0.1790 0.1790 3.0909 3.0909 5.4984 5.4984 6.4171 6.4171 7.2954 7.2954 7.5035 7.5035 9.3098 9.3098 10.0831 10.0831 10.9255 10.9255 11.6932 11.6932 11.7646 11.7646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4769 0.5792 ( 5135 PWs) bands (ev): -27.1575 -27.1575 -27.1516 -27.1516 -13.0416 -13.0416 -13.0218 -13.0218 -12.9524 -12.9524 -12.9508 -12.9508 -12.0395 -12.0395 -12.0231 -12.0231 -11.9429 -11.9429 -11.9228 -11.9228 -11.8836 -11.8836 -11.8751 -11.8751 -10.0057 -10.0057 -9.9855 -9.9855 -8.9209 -8.9209 -8.8799 -8.8799 -8.8372 -8.8372 -8.8000 -8.8000 0.9145 0.9145 2.0257 2.0257 6.2426 6.2426 6.4357 6.4357 6.8606 6.8606 7.4585 7.4585 8.9419 8.9419 9.4011 9.4011 10.6455 10.6455 11.5516 11.5517 12.3112 12.5977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7572 0.2896 ( 5132 PWs) bands (ev): -27.1622 -27.1622 -27.1497 -27.1497 -13.0590 -13.0590 -13.0075 -13.0075 -12.9564 -12.9564 -12.9548 -12.9548 -12.0521 -12.0521 -12.0189 -12.0189 -11.9490 -11.9490 -11.9036 -11.9036 -11.8874 -11.8874 -11.8740 -11.8740 -10.0047 -10.0047 -9.9707 -9.9707 -8.9247 -8.9247 -8.8726 -8.8726 -8.8258 -8.8258 -8.7675 -8.7675 0.2409 0.2409 3.0142 3.0142 5.6283 5.6283 6.1712 6.1712 7.2683 7.2683 7.7320 7.7320 9.2035 9.2035 10.1899 10.1899 10.7004 10.7005 11.1623 11.1623 11.7823 11.7823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.7572 0.5792 ( 5131 PWs) bands (ev): -27.1569 -27.1569 -27.1522 -27.1522 -13.0416 -13.0416 -13.0221 -13.0221 -12.9520 -12.9520 -12.9509 -12.9509 -12.0394 -12.0394 -12.0232 -12.0232 -11.9431 -11.9431 -11.9225 -11.9225 -11.8837 -11.8837 -11.8752 -11.8752 -10.0040 -10.0040 -9.9906 -9.9906 -8.9279 -8.9279 -8.8954 -8.8954 -8.8230 -8.8230 -8.7901 -8.7901 0.9708 0.9708 2.0590 2.0590 5.9043 5.9043 6.2912 6.2912 6.9223 6.9223 7.5099 7.5099 9.0280 9.0280 9.6194 9.6194 11.1463 11.1463 11.5028 11.5028 12.0340 12.0341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3643 0.2896 ( 5145 PWs) bands (ev): -27.1628 -27.1628 -27.1496 -27.1496 -13.0590 -13.0590 -13.0069 -13.0069 -12.9573 -12.9573 -12.9547 -12.9547 -12.0516 -12.0516 -12.0176 -12.0176 -11.9490 -11.9490 -11.9057 -11.9057 -11.8874 -11.8874 -11.8743 -11.8743 -10.0064 -10.0064 -9.9610 -9.9610 -8.9235 -8.9235 -8.8570 -8.8570 -8.8263 -8.8263 -8.7666 -8.7666 0.0648 0.0648 2.9149 2.9149 5.8056 5.8056 6.5303 6.5303 7.3304 7.3304 8.2900 8.2900 9.1580 9.1580 10.3019 10.3019 10.5583 10.5583 11.1205 11.1205 11.6632 11.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3643 0.5792 ( 5148 PWs) bands (ev): -27.1573 -27.1573 -27.1523 -27.1523 -13.0418 -13.0418 -13.0221 -13.0221 -12.9531 -12.9531 -12.9528 -12.9528 -12.0397 -12.0397 -12.0238 -12.0238 -11.9452 -11.9452 -11.9230 -11.9230 -11.8869 -11.8869 -11.8769 -11.8769 -10.0007 -10.0007 -9.9820 -9.9820 -8.9211 -8.9211 -8.8922 -8.8922 -8.8125 -8.8125 -8.7856 -8.7856 0.8975 0.8975 2.0936 2.0936 5.5289 5.5289 6.3937 6.3937 7.1805 7.1805 7.7828 7.7828 8.9605 8.9605 9.6649 9.6649 11.1154 11.1154 11.4603 11.4603 11.7207 11.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.0839 0.2896 ( 5150 PWs) bands (ev): -27.1646 -27.1646 -27.1483 -27.1483 -13.0591 -13.0591 -13.0061 -13.0061 -12.9583 -12.9583 -12.9545 -12.9545 -12.0515 -12.0515 -12.0163 -12.0163 -11.9490 -11.9490 -11.9079 -11.9079 -11.8869 -11.8869 -11.8747 -11.8747 -10.0128 -10.0128 -9.9478 -9.9478 -8.9258 -8.9258 -8.8457 -8.8457 -8.8250 -8.8250 -8.7645 -8.7645 -0.0970 -0.0970 2.9298 2.9298 5.8205 5.8205 7.1317 7.1317 7.2570 7.2570 8.8567 8.8567 9.0737 9.0737 9.6021 9.6021 10.3656 10.3656 10.9040 10.9040 11.4588 11.4588 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 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 0.0839 0.5792 ( 5152 PWs) bands (ev): -27.1581 -27.1581 -27.1519 -27.1519 -13.0419 -13.0419 -13.0219 -13.0219 -12.9545 -12.9545 -12.9535 -12.9535 -12.0401 -12.0401 -12.0241 -12.0241 -11.9464 -11.9464 -11.9234 -11.9234 -11.8888 -11.8888 -11.8779 -11.8779 -9.9986 -9.9986 -9.9737 -9.9737 -8.9113 -8.9113 -8.8773 -8.8773 -8.8176 -8.8176 -8.7913 -8.7913 0.7995 0.7995 2.0798 2.0798 5.5727 5.5727 6.6220 6.6220 7.3824 7.3824 7.9243 7.9243 8.6381 8.6381 9.3577 9.3577 10.8067 10.8067 11.4899 11.4899 11.7617 11.7618 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 0.6230 0.6230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3930 0.2896 ( 5151 PWs) bands (ev): -27.1631 -27.1631 -27.1487 -27.1487 -13.0591 -13.0591 -13.0073 -13.0073 -12.9566 -12.9566 -12.9547 -12.9547 -12.0522 -12.0522 -12.0187 -12.0187 -11.9489 -11.9489 -11.9041 -11.9041 -11.8871 -11.8871 -11.8741 -11.8741 -10.0089 -10.0089 -9.9651 -9.9651 -8.9256 -8.9256 -8.8673 -8.8673 -8.8324 -8.8324 -8.7648 -8.7648 0.2030 0.2030 3.0503 3.0503 5.6010 5.6010 6.4222 6.4222 6.9948 6.9948 7.6612 7.6612 9.2782 9.2782 10.2211 10.2211 10.9432 10.9432 11.3615 11.3615 11.8059 11.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3930 0.5792 ( 5119 PWs) bands (ev): -27.1573 -27.1573 -27.1518 -27.1518 -13.0416 -13.0416 -13.0219 -13.0219 -12.9519 -12.9519 -12.9511 -12.9511 -12.0395 -12.0395 -12.0231 -12.0231 -11.9430 -11.9430 -11.9227 -11.9227 -11.8836 -11.8836 -11.8752 -11.8752 -10.0051 -10.0051 -9.9874 -9.9874 -8.9208 -8.9208 -8.8923 -8.8923 -8.8260 -8.8260 -8.7982 -8.7982 0.9360 0.9360 2.0370 2.0370 6.0180 6.0180 6.6175 6.6175 6.7724 6.7724 7.5036 7.5036 8.7719 8.7719 9.3787 9.3787 11.2353 11.2353 11.8552 11.8552 12.1875 12.1876 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6733 0.2896 ( 5132 PWs) bands (ev): -27.1622 -27.1622 -27.1497 -27.1497 -13.0590 -13.0590 -13.0075 -13.0075 -12.9564 -12.9564 -12.9548 -12.9548 -12.0521 -12.0521 -12.0189 -12.0189 -11.9490 -11.9490 -11.9036 -11.9036 -11.8874 -11.8874 -11.8740 -11.8740 -10.0047 -10.0047 -9.9707 -9.9707 -8.9247 -8.9247 -8.8726 -8.8726 -8.8258 -8.8258 -8.7675 -8.7675 0.2409 0.2409 3.0142 3.0142 5.6283 5.6283 6.1712 6.1712 7.2683 7.2683 7.7320 7.7320 9.2035 9.2035 10.1899 10.1899 10.7004 10.7005 11.1623 11.1623 11.7823 11.7824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6733 0.5792 ( 5131 PWs) bands (ev): -27.1569 -27.1569 -27.1522 -27.1522 -13.0416 -13.0416 -13.0221 -13.0221 -12.9520 -12.9520 -12.9509 -12.9509 -12.0394 -12.0394 -12.0232 -12.0232 -11.9431 -11.9431 -11.9225 -11.9225 -11.8837 -11.8837 -11.8752 -11.8752 -10.0040 -10.0040 -9.9906 -9.9906 -8.9279 -8.9279 -8.8954 -8.8954 -8.8230 -8.8230 -8.7901 -8.7901 0.9708 0.9708 2.0590 2.0590 5.9043 5.9043 6.2912 6.2912 6.9223 6.9223 7.5099 7.5099 9.0280 9.0280 9.6194 9.6194 11.1463 11.1463 11.5028 11.5028 12.0341 12.0341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9537 0.2896 ( 5122 PWs) bands (ev): -27.1610 -27.1610 -27.1514 -27.1514 -13.0589 -13.0589 -13.0072 -13.0072 -12.9570 -12.9570 -12.9548 -12.9548 -12.0514 -12.0514 -12.0179 -12.0179 -11.9491 -11.9491 -11.9049 -11.9049 -11.8879 -11.8879 -11.8742 -11.8742 -9.9972 -9.9972 -9.9723 -9.9723 -8.9197 -8.9197 -8.8668 -8.8668 -8.8166 -8.8166 -8.7712 -8.7712 0.1286 0.1286 2.8416 2.8416 5.7558 5.7558 6.4481 6.4481 7.4563 7.4563 8.5012 8.5012 9.0908 9.0908 10.3395 10.3395 10.5879 10.5879 11.0870 11.0870 11.1568 11.1568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.9537 0.5792 ( 5129 PWs) bands (ev): -27.1566 -27.1566 -27.1530 -27.1530 -13.0419 -13.0419 -13.0223 -13.0223 -12.9531 -12.9531 -12.9525 -12.9525 -12.0396 -12.0396 -12.0239 -12.0239 -11.9453 -11.9453 -11.9228 -11.9228 -11.8870 -11.8870 -11.8770 -11.8770 -9.9986 -9.9986 -9.9875 -9.9875 -8.9281 -8.9281 -8.9009 -8.9009 -8.8032 -8.8032 -8.7772 -8.7772 0.9542 0.9542 2.1290 2.1290 5.3205 5.3205 6.1697 6.1697 7.2220 7.2220 7.8283 7.8283 9.5340 9.5340 10.3026 10.3026 10.3308 10.3308 10.7074 10.7074 12.1462 12.1462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1678 0.2896 ( 5146 PWs) bands (ev): -27.1615 -27.1615 -27.1514 -27.1514 -13.0589 -13.0589 -13.0069 -13.0069 -12.9577 -12.9577 -12.9547 -12.9547 -12.0511 -12.0511 -12.0171 -12.0171 -11.9491 -11.9491 -11.9063 -11.9063 -11.8878 -11.8878 -11.8744 -11.8744 -9.9988 -9.9988 -9.9660 -9.9660 -8.9182 -8.9182 -8.8585 -8.8585 -8.8175 -8.8175 -8.7692 -8.7692 0.0266 0.0266 2.7795 2.7795 5.6337 5.6337 7.2244 7.2244 7.4451 7.4451 8.8913 8.8913 9.1573 9.1573 9.8168 9.8168 10.4815 10.4815 10.7297 10.7297 11.2959 11.2960 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 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 0.1678 0.5792 ( 5162 PWs) bands (ev): -27.1569 -27.1569 -27.1530 -27.1530 -13.0420 -13.0420 -13.0224 -13.0224 -12.9540 -12.9540 -12.9534 -12.9534 -12.0398 -12.0398 -12.0243 -12.0243 -11.9466 -11.9466 -11.9230 -11.9230 -11.8890 -11.8890 -11.8781 -11.8781 -9.9960 -9.9960 -9.9832 -9.9832 -8.9241 -8.9241 -8.8990 -8.8990 -8.7953 -8.7953 -8.7751 -8.7751 0.9070 0.9070 2.1494 2.1494 5.1350 5.1350 6.2170 6.2170 7.4922 7.4922 8.0893 8.0893 9.2504 9.2504 9.8086 9.8086 11.0726 11.0726 11.1378 11.1378 11.6003 11.6003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1126 0.2896 ( 5145 PWs) bands (ev): -27.1628 -27.1628 -27.1496 -27.1496 -13.0590 -13.0590 -13.0069 -13.0069 -12.9573 -12.9573 -12.9547 -12.9547 -12.0516 -12.0516 -12.0176 -12.0176 -11.9490 -11.9490 -11.9057 -11.9057 -11.8874 -11.8874 -11.8743 -11.8743 -10.0064 -10.0064 -9.9610 -9.9610 -8.9235 -8.9235 -8.8570 -8.8570 -8.8263 -8.8263 -8.7666 -8.7666 0.0648 0.0648 2.9149 2.9149 5.8056 5.8056 6.5303 6.5303 7.3304 7.3304 8.2900 8.2900 9.1580 9.1580 10.3019 10.3019 10.5583 10.5583 11.1205 11.1205 11.6632 11.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1126 0.5792 ( 5148 PWs) bands (ev): -27.1573 -27.1573 -27.1523 -27.1523 -13.0418 -13.0418 -13.0221 -13.0221 -12.9531 -12.9531 -12.9528 -12.9528 -12.0397 -12.0397 -12.0238 -12.0238 -11.9452 -11.9452 -11.9230 -11.9230 -11.8869 -11.8869 -11.8769 -11.8769 -10.0007 -10.0007 -9.9820 -9.9820 -8.9211 -8.9211 -8.8922 -8.8922 -8.8125 -8.8125 -8.7856 -8.7856 0.8975 0.8975 2.0936 2.0936 5.5289 5.5289 6.3937 6.3937 7.1805 7.1805 7.7828 7.7828 8.9605 8.9605 9.6649 9.6649 11.1154 11.1154 11.4603 11.4603 11.7207 11.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6450 ev ! total energy = -466.44643409 Ry Harris-Foulkes estimate = -466.44643408 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -186.31825150 Ry hartree contribution = 117.18306661 Ry xc contribution = -132.99459648 Ry ewald contribution = -264.31652315 Ry smearing contrib. (-TS) = -0.00012956 Ry convergence has been achieved in 10 iterations Writing output data file SrSn.save init_run : 10.84s CPU 21.11s WALL ( 1 calls) electrons : 230.38s CPU 233.83s WALL ( 1 calls) Called by init_run: wfcinit : 6.12s CPU 7.31s WALL ( 1 calls) potinit : 0.38s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 199.96s CPU 201.31s WALL ( 11 calls) sum_band : 27.12s CPU 27.66s WALL ( 11 calls) v_of_rho : 0.24s CPU 1.01s WALL ( 11 calls) v_h : 0.05s CPU 0.06s WALL ( 11 calls) v_xc : 0.19s CPU 0.67s WALL ( 11 calls) newd : 3.19s CPU 3.26s WALL ( 11 calls) mix_rho : 0.22s CPU 1.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.55s WALL ( 1449 calls) cegterg : 192.23s CPU 193.43s WALL ( 693 calls) Called by sum_band: sum_band:bec : 2.93s CPU 3.20s WALL ( 693 calls) addusdens : 0.97s CPU 0.97s WALL ( 11 calls) Called by *egterg: h_psi : 105.01s CPU 107.42s WALL ( 3218 calls) s_psi : 10.80s CPU 10.89s WALL ( 3218 calls) g_psi : 0.15s CPU 0.19s WALL ( 2462 calls) cdiaghg : 48.51s CPU 48.04s WALL ( 3092 calls) cegterg:over : 13.61s CPU 12.99s WALL ( 2462 calls) cegterg:upda : 2.45s CPU 3.21s WALL ( 2462 calls) cegterg:last : 1.28s CPU 1.52s WALL ( 693 calls) Called by h_psi: h_psi:vloc : 84.54s CPU 86.05s WALL ( 3218 calls) h_psi:vnl : 20.31s CPU 21.06s WALL ( 3218 calls) add_vuspsi : 7.43s CPU 8.45s WALL ( 3218 calls) General routines calbec : 17.79s CPU 17.26s WALL ( 3911 calls) fft : 0.50s CPU 1.91s WALL ( 335 calls) ffts : 0.08s CPU 0.08s WALL ( 88 calls) fftw : 96.00s CPU 97.30s WALL ( 480468 calls) interpolate : 0.20s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 53.91s CPU 56.43s WALL ( 480891 calls) PWSCF : 4m15.23s CPU 5m33.59s WALL This run was terminated on: 4:33:57 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=