Program PWSCF v.5.1.1 starts on 21Jun2015 at 7: 4:29 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 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 44 27 7 2008 951 143 Max 45 28 8 2013 965 150 Sum 2137 1297 367 96557 45909 7007 bravais-lattice index = 14 lattice parameter (alat) = 10.1216 a.u. unit-cell volume = 1341.2007 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 40.0000 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)= 10.121629 celldm(2)= 1.000000 celldm(3)= 1.303552 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.124383 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.124383 0.992234 0.000000 ) a(3) = ( 0.000000 0.000000 1.303552 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.125356 -0.000000 ) b(2) = ( 0.000000 1.007826 -0.000000 ) b(3) = ( 0.000000 0.000000 0.767135 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5621914 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4961171 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6517758 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1917837), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3835675), wk = 0.0100000 k( 4) = ( 0.0000000 0.2015653 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2015653 0.1917837), wk = 0.0400000 k( 6) = ( 0.0000000 0.2015653 -0.3835675), wk = 0.0200000 k( 7) = ( 0.0000000 0.4031306 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4031306 0.1917837), wk = 0.0400000 k( 9) = ( 0.0000000 0.4031306 -0.3835675), wk = 0.0200000 k( 10) = ( 0.2000000 0.0250713 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0250713 0.1917837), wk = 0.0400000 k( 12) = ( 0.2000000 0.0250713 -0.3835675), wk = 0.0200000 k( 13) = ( 0.2000000 0.2266366 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2266366 0.1917837), wk = 0.0400000 k( 15) = ( 0.2000000 0.2266366 -0.3835675), wk = 0.0200000 k( 16) = ( 0.2000000 0.4282019 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4282019 0.1917837), wk = 0.0400000 k( 18) = ( 0.2000000 0.4282019 -0.3835675), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3780593 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3780593 0.1917837), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3780593 -0.3835675), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1764940 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1764940 0.1917837), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1764940 -0.3835675), wk = 0.0200000 k( 25) = ( 0.4000000 0.0501425 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0501425 0.1917837), wk = 0.0400000 k( 27) = ( 0.4000000 0.0501425 -0.3835675), wk = 0.0200000 k( 28) = ( 0.4000000 0.2517078 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2517078 0.1917837), wk = 0.0400000 k( 30) = ( 0.4000000 0.2517078 -0.3835675), wk = 0.0200000 k( 31) = ( 0.4000000 0.4532731 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4532731 0.1917837), wk = 0.0400000 k( 33) = ( 0.4000000 0.4532731 -0.3835675), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3529880 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3529880 0.1917837), wk = 0.0400000 k( 36) = ( 0.4000000 -0.3529880 -0.3835675), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1514228 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1514228 0.1917837), wk = 0.0400000 k( 39) = ( 0.4000000 -0.1514228 -0.3835675), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 96557 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 45909 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 248, 68) NL pseudopotentials 0.51 Mb ( 124, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2010) G-vector shells 0.01 Mb ( 1006) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 248, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.56 Mb ( 272, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.98461, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 46.5 secs per-process dynamical memory: 47.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 3.2 total cpu time spent up to now is 97.4 secs total energy = -266.60223224 Ry Harris-Foulkes estimate = -266.66485295 Ry estimated scf accuracy < 0.23777922 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 1.6 total cpu time spent up to now is 117.8 secs total energy = -266.60498485 Ry Harris-Foulkes estimate = -266.61730014 Ry estimated scf accuracy < 0.06353141 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 5.1 total cpu time spent up to now is 144.1 secs total energy = -266.60976880 Ry Harris-Foulkes estimate = -266.61109392 Ry estimated scf accuracy < 0.01182127 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 4.9 total cpu time spent up to now is 172.0 secs total energy = -266.61099305 Ry Harris-Foulkes estimate = -266.61113101 Ry estimated scf accuracy < 0.00097554 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 5.4 total cpu time spent up to now is 204.9 secs total energy = -266.61120446 Ry Harris-Foulkes estimate = -266.61122526 Ry estimated scf accuracy < 0.00017663 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 228.6 secs total energy = -266.61124313 Ry Harris-Foulkes estimate = -266.61124307 Ry estimated scf accuracy < 0.00003074 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 251.9 secs total energy = -266.61124942 Ry Harris-Foulkes estimate = -266.61124848 Ry estimated scf accuracy < 0.00000234 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 2.3 total cpu time spent up to now is 276.3 secs total energy = -266.61125007 Ry Harris-Foulkes estimate = -266.61124998 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 2.8 total cpu time spent up to now is 300.4 secs total energy = -266.61125017 Ry Harris-Foulkes estimate = -266.61125010 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 2.7 total cpu time spent up to now is 324.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5749 PWs) bands (ev): -28.5246 -28.5246 -28.5222 -28.5222 -11.4018 -11.4018 -11.3511 -11.3511 -10.3344 -10.3344 -10.2618 -10.2618 -10.2294 -10.2294 -10.2004 -10.2004 -9.9389 -9.9389 -9.6871 -9.6871 -6.6296 -6.6296 -6.5864 -6.5864 -3.7292 -3.7292 -3.7082 -3.7082 0.1409 0.1409 0.7297 0.7297 0.9442 0.9442 1.0967 1.0967 1.8023 1.8023 2.2154 2.2154 2.8572 2.8572 3.7235 3.7235 3.9133 3.9133 4.0806 4.0806 4.2695 4.2695 4.4066 4.4066 5.0919 5.0919 5.5391 5.5391 7.9948 7.9948 8.8036 8.8036 9.0898 9.0898 9.6948 9.6948 9.8215 9.8215 10.0427 10.0427 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 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 0.1918 ( 5715 PWs) bands (ev): -28.5242 -28.5242 -28.5225 -28.5225 -11.4109 -11.3935 -11.3720 -11.3617 -10.4107 -10.3505 -10.3388 -10.3075 -10.2613 -10.2436 -10.2183 -10.2113 -9.7869 -9.7652 -9.6507 -9.6044 -6.6612 -6.6602 -6.6370 -6.6313 -3.7280 -3.7233 -3.7142 -3.7130 0.2207 0.2254 0.6107 0.6188 0.8853 0.8956 1.0386 1.0452 1.8605 1.8719 2.1884 2.2016 3.0723 3.0736 3.7170 3.7317 3.8634 3.8734 3.9835 3.9901 4.2865 4.2995 4.4155 4.4353 5.1617 5.1748 5.4944 5.4998 8.1081 8.1193 8.7411 8.7509 9.1931 9.1972 9.3981 9.3999 10.1272 10.1305 10.2359 10.2417 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 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 0.0000-0.3836 ( 5754 PWs) bands (ev): -28.5234 -28.5234 -28.5234 -28.5234 -11.4025 -11.4025 -11.3828 -11.3828 -10.4352 -10.4352 -10.3668 -10.3668 -10.2388 -10.2388 -10.2274 -10.2274 -9.6341 -9.6341 -9.5929 -9.5929 -6.6900 -6.6900 -6.6854 -6.6854 -3.7227 -3.7227 -3.7188 -3.7188 0.4161 0.4161 0.4239 0.4239 0.8801 0.8801 0.8907 0.8907 2.0659 2.0659 2.0831 2.0831 3.4722 3.4722 3.4892 3.4892 3.8532 3.8532 3.8585 3.8585 4.3797 4.3797 4.3952 4.3952 5.3613 5.3613 5.3736 5.3736 8.3784 8.3784 8.3894 8.3894 9.2993 9.2993 9.3002 9.3002 10.2279 10.2279 10.2279 10.2279 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 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 0.2016-0.0000 ( 5728 PWs) bands (ev): -28.5242 -28.5242 -28.5223 -28.5223 -11.4135 -11.3975 -11.3659 -11.3651 -10.3689 -10.3603 -10.3143 -10.3133 -10.2841 -10.2520 -10.2193 -10.2176 -9.7986 -9.7942 -9.6381 -9.6129 -6.6535 -6.6478 -6.6151 -6.6143 -3.7929 -3.7871 -3.7705 -3.7694 0.2635 0.2643 0.7265 0.7326 0.9097 0.9190 1.1049 1.1135 1.9237 1.9321 2.0183 2.0194 3.1535 3.1619 3.7218 3.7297 3.9727 3.9742 4.0252 4.0448 4.2305 4.2412 4.4704 4.5010 5.2661 5.2715 5.4988 5.5011 8.1183 8.1205 8.8387 8.8407 8.9784 8.9854 9.4576 9.4588 10.0155 10.0198 10.0827 10.0893 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 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 0.2016 0.1918 ( 5712 PWs) bands (ev): -28.5240 -28.5240 -28.5226 -28.5226 -11.4183 -11.3995 -11.3838 -11.3741 -10.4387 -10.3977 -10.3760 -10.3699 -10.2646 -10.2389 -10.2127 -10.2110 -9.6894 -9.6778 -9.5891 -9.5492 -6.6886 -6.6827 -6.6648 -6.6601 -3.7881 -3.7813 -3.7699 -3.7674 0.2923 0.2960 0.5960 0.6039 0.9093 0.9187 1.1666 1.1712 1.8233 1.8375 2.0644 2.0779 3.3253 3.3314 3.7520 3.7595 3.8212 3.8315 3.9905 4.0074 4.3041 4.3193 4.4932 4.5182 5.2981 5.3087 5.5120 5.5204 8.2153 8.2224 8.6711 8.6786 9.0352 9.0415 9.3738 9.3773 10.1793 10.1841 10.4019 10.4058 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 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 0.2016-0.3836 ( 5730 PWs) bands (ev): -28.5233 -28.5233 -28.5233 -28.5233 -11.4163 -11.4073 -11.4013 -11.3846 -10.4717 -10.4545 -10.4145 -10.4066 -10.2464 -10.2300 -10.2185 -10.2120 -9.5767 -9.5540 -9.5438 -9.5237 -6.7226 -6.7167 -6.7139 -6.7123 -3.7802 -3.7778 -3.7705 -3.7658 0.3570 0.3610 0.4550 0.4574 0.9663 0.9696 1.1070 1.1078 1.9335 1.9339 1.9749 1.9840 3.5730 3.5756 3.6310 3.6369 3.8655 3.8696 3.8973 3.8983 4.4061 4.4111 4.4277 4.4328 5.3796 5.3882 5.4996 5.5014 8.3398 8.3471 8.4763 8.4773 9.1825 9.1921 9.2484 9.2598 10.1847 10.1890 10.4146 10.4179 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 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 0.4031-0.0000 ( 5737 PWs) bands (ev): -28.5235 -28.5235 -28.5227 -28.5227 -11.4169 -11.3989 -11.3973 -11.3892 -10.4271 -10.4091 -10.4011 -10.3905 -10.2637 -10.2505 -10.2373 -10.2341 -9.6184 -9.6105 -9.5665 -9.5454 -6.6854 -6.6801 -6.6691 -6.6674 -3.8806 -3.8743 -3.8692 -3.8674 0.4952 0.4956 0.6558 0.6604 0.9659 0.9766 1.0777 1.0882 1.9044 1.9101 1.9918 2.0021 3.5822 3.5942 3.7316 3.7469 4.0712 4.0749 4.0814 4.0848 4.1462 4.1619 4.2945 4.3220 5.6525 5.6597 5.6779 5.6819 8.2982 8.3048 8.5680 8.5682 8.9017 8.9070 9.0644 9.0701 10.1581 10.1653 10.3068 10.3083 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 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 0.4031 0.1918 ( 5725 PWs) bands (ev): -28.5233 -28.5233 -28.5228 -28.5228 -11.4250 -11.4142 -11.4020 -11.3968 -10.4750 -10.4565 -10.4406 -10.4257 -10.2477 -10.2351 -10.2204 -10.2173 -9.5439 -9.5386 -9.5059 -9.4827 -6.7285 -6.7227 -6.7167 -6.7131 -3.8703 -3.8658 -3.8582 -3.8572 0.4285 0.4315 0.5480 0.5521 1.0658 1.0740 1.2222 1.2288 1.7779 1.7803 1.9250 1.9323 3.6912 3.7029 3.7920 3.7994 3.9246 3.9428 4.0296 4.0415 4.3014 4.3197 4.3887 4.4127 5.6176 5.6212 5.7195 5.7247 8.1994 8.2055 8.4193 8.4217 8.9636 8.9666 9.1303 9.1339 10.1668 10.1775 10.3894 10.3989 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 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 0.4031-0.3836 ( 5726 PWs) bands (ev): -28.5231 -28.5231 -28.5231 -28.5231 -11.4322 -11.4256 -11.4135 -11.4027 -10.5067 -10.4876 -10.4779 -10.4575 -10.2344 -10.2273 -10.2110 -10.2088 -9.4713 -9.4607 -9.4442 -9.4320 -6.7707 -6.7661 -6.7643 -6.7631 -3.8580 -3.8575 -3.8504 -3.8460 0.3830 0.3873 0.4562 0.4567 1.1780 1.1821 1.3325 1.3346 1.7119 1.7172 1.7950 1.8057 3.7698 3.7868 3.8289 3.8552 3.9540 3.9670 3.9821 3.9872 4.3854 4.4102 4.4107 4.4232 5.5907 5.5959 5.7238 5.7274 8.2034 8.2078 8.3211 8.3213 9.0447 9.0510 9.0598 9.0683 10.1488 10.1515 10.2776 10.2825 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 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 0.0251-0.0000 ( 5728 PWs) bands (ev): -28.5242 -28.5242 -28.5223 -28.5223 -11.4135 -11.3975 -11.3659 -11.3651 -10.3689 -10.3603 -10.3143 -10.3133 -10.2841 -10.2520 -10.2193 -10.2176 -9.7986 -9.7942 -9.6381 -9.6129 -6.6535 -6.6478 -6.6151 -6.6143 -3.7929 -3.7871 -3.7705 -3.7694 0.2635 0.2643 0.7265 0.7326 0.9097 0.9190 1.1049 1.1135 1.9237 1.9321 2.0183 2.0194 3.1535 3.1619 3.7218 3.7297 3.9727 3.9742 4.0252 4.0448 4.2305 4.2412 4.4704 4.5010 5.2661 5.2715 5.4988 5.5011 8.1183 8.1205 8.8387 8.8407 8.9784 8.9854 9.4576 9.4588 10.0155 10.0198 10.0827 10.0893 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 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 0.0251 0.1918 ( 5712 PWs) bands (ev): -28.5240 -28.5240 -28.5226 -28.5226 -11.4183 -11.3995 -11.3838 -11.3741 -10.4387 -10.3977 -10.3760 -10.3699 -10.2646 -10.2389 -10.2127 -10.2110 -9.6894 -9.6778 -9.5891 -9.5492 -6.6886 -6.6827 -6.6648 -6.6601 -3.7881 -3.7813 -3.7699 -3.7674 0.2923 0.2960 0.5960 0.6039 0.9093 0.9187 1.1666 1.1712 1.8233 1.8375 2.0644 2.0779 3.3253 3.3314 3.7520 3.7595 3.8212 3.8315 3.9905 4.0074 4.3041 4.3193 4.4932 4.5182 5.2981 5.3087 5.5120 5.5204 8.2153 8.2224 8.6711 8.6786 9.0352 9.0415 9.3738 9.3773 10.1793 10.1841 10.4019 10.4058 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 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 0.0251-0.3836 ( 5730 PWs) bands (ev): -28.5233 -28.5233 -28.5233 -28.5233 -11.4163 -11.4073 -11.4013 -11.3846 -10.4717 -10.4545 -10.4145 -10.4066 -10.2464 -10.2300 -10.2185 -10.2120 -9.5767 -9.5540 -9.5438 -9.5237 -6.7226 -6.7167 -6.7139 -6.7123 -3.7802 -3.7778 -3.7705 -3.7658 0.3570 0.3610 0.4550 0.4574 0.9663 0.9696 1.1070 1.1078 1.9335 1.9339 1.9749 1.9840 3.5730 3.5756 3.6310 3.6369 3.8655 3.8696 3.8973 3.8983 4.4061 4.4111 4.4277 4.4328 5.3796 5.3882 5.4996 5.5014 8.3398 8.3471 8.4763 8.4773 9.1825 9.1921 9.2484 9.2598 10.1847 10.1890 10.4146 10.4179 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 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 0.2266-0.0000 ( 5715 PWs) bands (ev): -28.5238 -28.5238 -28.5225 -28.5225 -11.4094 -11.4094 -11.3785 -11.3785 -10.3754 -10.3754 -10.3625 -10.3625 -10.2946 -10.2946 -10.2167 -10.2167 -9.7005 -9.7005 -9.5958 -9.5958 -6.6644 -6.6644 -6.5720 -6.5720 -3.9017 -3.9017 -3.8448 -3.8448 0.4560 0.4560 0.6095 0.6095 0.9435 0.9435 1.0387 1.0387 1.9221 1.9221 2.0023 2.0023 3.2074 3.2074 3.9175 3.9175 4.0083 4.0083 4.1319 4.1319 4.4126 4.4126 4.4655 4.4655 5.2922 5.2922 5.6547 5.6547 8.0388 8.0388 8.6666 8.6666 9.1272 9.1272 9.2059 9.2059 10.1203 10.1203 10.1777 10.1777 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 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 0.2266 0.1918 ( 5710 PWs) bands (ev): -28.5236 -28.5236 -28.5227 -28.5227 -11.4185 -11.4134 -11.3899 -11.3881 -10.4361 -10.4325 -10.4163 -10.4043 -10.2596 -10.2592 -10.2145 -10.2128 -9.6204 -9.6052 -9.5408 -9.5291 -6.6923 -6.6915 -6.6330 -6.6279 -3.8903 -3.8889 -3.8465 -3.8458 0.4327 0.4341 0.4893 0.4910 1.0313 1.0385 1.0958 1.0979 1.8589 1.8671 2.0165 2.0245 3.3710 3.3797 3.8260 3.8330 3.9060 3.9114 4.0996 4.1011 4.3895 4.3919 4.4703 4.4748 5.3998 5.4111 5.6364 5.6457 8.2626 8.2634 8.5799 8.5800 9.1333 9.1335 9.2467 9.2480 10.4019 10.4064 10.4112 10.4164 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 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 0.2266-0.3836 ( 5718 PWs) bands (ev): -28.5231 -28.5231 -28.5231 -28.5231 -11.4275 -11.4153 -11.4023 -11.3992 -10.4726 -10.4723 -10.4553 -10.4383 -10.2440 -10.2413 -10.2155 -10.2138 -9.5200 -9.5179 -9.4903 -9.4853 -6.7125 -6.7066 -6.7006 -6.7004 -3.8644 -3.8636 -3.8623 -3.8615 0.4130 0.4132 0.4196 0.4211 1.0874 1.0906 1.0915 1.0976 1.9521 1.9583 1.9638 1.9709 3.6174 3.6224 3.6234 3.6345 3.8997 3.9095 3.9164 3.9196 4.4418 4.4556 4.4594 4.4723 5.5690 5.5717 5.5761 5.5920 8.4519 8.4596 8.4634 8.4662 9.2068 9.2205 9.2257 9.2334 10.6187 10.6220 10.6221 10.6325 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 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 0.4282-0.0000 ( 5740 PWs) bands (ev): -28.5230 -28.5230 -28.5229 -28.5229 -11.4158 -11.4078 -11.3960 -11.3876 -10.4225 -10.3922 -10.3774 -10.3770 -10.2912 -10.2889 -10.2288 -10.2222 -9.6176 -9.5991 -9.5922 -9.5920 -6.7038 -6.6977 -6.5880 -6.5860 -3.9903 -3.9840 -3.8777 -3.8763 0.5485 0.5488 0.6550 0.6594 0.9831 0.9901 1.1750 1.1826 1.8953 1.9011 1.9380 1.9440 3.4501 3.4542 3.8614 3.8730 4.0374 4.0483 4.0573 4.0720 4.3404 4.3411 4.4693 4.4893 5.4728 5.4773 6.0972 6.1003 8.0279 8.0286 8.3913 8.3955 8.7562 8.7566 9.2010 9.2067 10.1746 10.1799 10.2612 10.2624 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 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 0.4282 0.1918 ( 5727 PWs) bands (ev): -28.5230 -28.5230 -28.5229 -28.5229 -11.4308 -11.4110 -11.4056 -11.3923 -10.4804 -10.4418 -10.4271 -10.4029 -10.2648 -10.2550 -10.2269 -10.2213 -9.5606 -9.5305 -9.5246 -9.5057 -6.7301 -6.7237 -6.6515 -6.6466 -3.9685 -3.9616 -3.8857 -3.8828 0.4579 0.4646 0.6165 0.6217 1.1303 1.1328 1.2166 1.2261 1.7938 1.7997 1.9083 1.9118 3.5321 3.5420 3.8104 3.8247 4.0219 4.0311 4.1058 4.1195 4.3377 4.3640 4.4736 4.4953 5.5307 5.5387 5.9938 6.0011 8.1199 8.1222 8.2948 8.2982 8.9101 8.9149 9.1686 9.1754 10.2242 10.2355 10.5114 10.5219 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 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 0.4282-0.3836 ( 5720 PWs) bands (ev): -28.5230 -28.5230 -28.5230 -28.5230 -11.4428 -11.4167 -11.4145 -11.3987 -10.5138 -10.4841 -10.4633 -10.4281 -10.2486 -10.2380 -10.2278 -10.2217 -9.4931 -9.4645 -9.4614 -9.4326 -6.7393 -6.7355 -6.7289 -6.7285 -3.9243 -3.9185 -3.9140 -3.9136 0.4220 0.4221 0.5606 0.5633 1.1480 1.1563 1.3508 1.3555 1.7961 1.8038 1.8043 1.8124 3.5877 3.6092 3.7269 3.7403 4.0534 4.0551 4.1049 4.1187 4.3742 4.4070 4.4788 4.5003 5.7170 5.7235 5.7618 5.7700 8.2000 8.2056 8.2855 8.2897 8.9995 9.0122 9.1157 9.1300 10.3327 10.3420 10.4739 10.4810 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 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 = 0.2000-0.3781 0.0000 ( 5735 PWs) bands (ev): -28.5235 -28.5235 -28.5224 -28.5224 -11.4246 -11.3960 -11.3875 -11.3839 -10.4270 -10.3736 -10.3707 -10.3439 -10.2834 -10.2649 -10.2371 -10.2230 -9.6829 -9.6585 -9.6091 -9.5566 -6.7236 -6.7160 -6.6273 -6.6265 -3.9471 -3.9334 -3.8207 -3.8145 0.4338 0.4357 0.7201 0.7303 1.0665 1.0783 1.3180 1.3318 1.8833 1.8859 1.9482 1.9625 3.5227 3.5245 3.6430 3.6489 3.9084 3.9188 3.9260 3.9412 4.2747 4.2749 4.5328 4.5624 5.4595 5.4720 6.1224 6.1251 8.0847 8.0958 8.2734 8.2813 8.7592 8.7625 9.3281 9.3376 10.0989 10.1021 10.1736 10.1777 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 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 = 0.2000-0.3781 0.1918 ( 5734 PWs) bands (ev): -28.5234 -28.5234 -28.5226 -28.5226 -11.4338 -11.4087 -11.3960 -11.3845 -10.4870 -10.4407 -10.3929 -10.3692 -10.2681 -10.2480 -10.2326 -10.2250 -9.5993 -9.5646 -9.5536 -9.4919 -6.7537 -6.7451 -6.6856 -6.6817 -3.9238 -3.9095 -3.8324 -3.8241 0.4241 0.4295 0.6773 0.6874 1.1588 1.1699 1.3412 1.3567 1.7527 1.7577 1.8490 1.8621 3.5679 3.5803 3.7512 3.7622 3.9123 3.9251 4.0748 4.0831 4.2429 4.2517 4.5313 4.5661 5.4750 5.4843 6.0050 6.0094 8.0400 8.0488 8.2757 8.2844 8.8307 8.8394 9.2331 9.2451 10.1073 10.1182 10.3611 10.3634 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 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 = 0.2000-0.3781-0.3836 ( 5726 PWs) bands (ev): -28.5230 -28.5230 -28.5230 -28.5230 -11.4393 -11.4258 -11.4011 -11.3882 -10.5164 -10.4959 -10.4218 -10.3989 -10.2447 -10.2408 -10.2368 -10.2273 -9.5182 -9.4996 -9.4639 -9.4458 -6.7639 -6.7633 -6.7593 -6.7563 -3.8734 -3.8724 -3.8615 -3.8570 0.4780 0.4835 0.5404 0.5490 1.3488 1.3569 1.3874 1.3933 1.6133 1.6195 1.6991 1.7119 3.6705 3.6936 3.7868 3.7922 4.0236 4.0358 4.0535 4.0594 4.3637 4.3656 4.4292 4.4471 5.6406 5.6442 5.7431 5.7457 8.0566 8.0647 8.2657 8.2734 8.9443 8.9473 9.1071 9.1221 10.1679 10.1726 10.2646 10.2725 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 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 = 0.2000-0.1765-0.0000 ( 5721 PWs) bands (ev): -28.5241 -28.5241 -28.5222 -28.5222 -11.4221 -11.3887 -11.3749 -11.3654 -10.3879 -10.3596 -10.3200 -10.2975 -10.2867 -10.2484 -10.2357 -10.2221 -9.7903 -9.7611 -9.6431 -9.5862 -6.6866 -6.6822 -6.6474 -6.6442 -3.8390 -3.8259 -3.7454 -3.7396 0.2833 0.2855 0.7610 0.7723 0.9753 0.9887 1.3230 1.3381 1.8730 1.8764 1.9967 2.0121 3.3995 3.4157 3.5444 3.5523 3.8455 3.8663 3.9820 4.0016 4.0922 4.0995 4.5227 4.5596 5.2081 5.2201 5.8176 5.8213 8.0972 8.1037 8.7165 8.7251 8.9514 8.9524 9.3691 9.3713 10.1939 10.1973 10.2111 10.2131 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 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 = 0.2000-0.1765 0.1918 ( 5728 PWs) bands (ev): -28.5238 -28.5238 -28.5225 -28.5225 -11.4276 -11.3951 -11.3873 -11.3724 -10.4636 -10.4133 -10.3478 -10.3397 -10.2843 -10.2354 -10.2317 -10.2210 -9.6821 -9.6453 -9.5908 -9.5265 -6.7260 -6.7177 -6.6925 -6.6901 -3.8229 -3.8086 -3.7556 -3.7477 0.3164 0.3207 0.6686 0.6818 1.0217 1.0340 1.3510 1.3606 1.7071 1.7201 1.9806 1.9969 3.5166 3.5295 3.6576 3.6672 3.7359 3.7569 4.0585 4.0702 4.1859 4.2022 4.5397 4.5764 5.2356 5.2475 5.7198 5.7265 8.1588 8.1677 8.5722 8.5847 8.9896 9.0011 9.3121 9.3208 10.1314 10.1361 10.2687 10.2715 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 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 = 0.2000-0.1765-0.3836 ( 5758 PWs) bands (ev): -28.5232 -28.5232 -28.5232 -28.5232 -11.4225 -11.4225 -11.3847 -11.3847 -10.4863 -10.4863 -10.3804 -10.3804 -10.2468 -10.2468 -10.2270 -10.2270 -9.5627 -9.5627 -9.5069 -9.5069 -6.7514 -6.7514 -6.7469 -6.7469 -3.7865 -3.7865 -3.7734 -3.7734 0.4462 0.4462 0.4562 0.4562 1.2265 1.2265 1.2351 1.2351 1.7650 1.7650 1.7883 1.7883 3.6572 3.6572 3.6812 3.6812 3.9398 3.9398 3.9484 3.9484 4.3801 4.3801 4.4118 4.4118 5.4506 5.4506 5.4582 5.4582 8.3320 8.3320 8.3425 8.3425 9.1837 9.1837 9.1961 9.1961 10.1270 10.1270 10.1375 10.1375 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 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 0.0501-0.0000 ( 5737 PWs) bands (ev): -28.5235 -28.5235 -28.5227 -28.5227 -11.4169 -11.3989 -11.3973 -11.3892 -10.4271 -10.4091 -10.4011 -10.3905 -10.2637 -10.2505 -10.2373 -10.2341 -9.6184 -9.6105 -9.5665 -9.5454 -6.6854 -6.6801 -6.6691 -6.6674 -3.8806 -3.8743 -3.8692 -3.8674 0.4952 0.4956 0.6558 0.6604 0.9659 0.9766 1.0777 1.0882 1.9044 1.9101 1.9918 2.0021 3.5822 3.5942 3.7316 3.7469 4.0712 4.0749 4.0814 4.0848 4.1462 4.1619 4.2945 4.3220 5.6525 5.6597 5.6779 5.6819 8.2982 8.3048 8.5680 8.5682 8.9017 8.9070 9.0644 9.0701 10.1581 10.1653 10.3068 10.3083 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 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 0.0501 0.1918 ( 5725 PWs) bands (ev): -28.5233 -28.5233 -28.5228 -28.5228 -11.4250 -11.4142 -11.4020 -11.3968 -10.4750 -10.4565 -10.4406 -10.4257 -10.2477 -10.2351 -10.2204 -10.2173 -9.5439 -9.5386 -9.5059 -9.4827 -6.7285 -6.7227 -6.7167 -6.7131 -3.8703 -3.8658 -3.8582 -3.8572 0.4285 0.4315 0.5480 0.5521 1.0658 1.0740 1.2222 1.2288 1.7779 1.7803 1.9250 1.9323 3.6912 3.7029 3.7920 3.7994 3.9246 3.9428 4.0296 4.0415 4.3014 4.3197 4.3887 4.4127 5.6176 5.6212 5.7195 5.7247 8.1994 8.2055 8.4193 8.4217 8.9636 8.9666 9.1303 9.1339 10.1668 10.1775 10.3894 10.3989 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 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 0.0501-0.3836 ( 5726 PWs) bands (ev): -28.5231 -28.5231 -28.5231 -28.5231 -11.4322 -11.4256 -11.4135 -11.4027 -10.5067 -10.4876 -10.4779 -10.4575 -10.2344 -10.2273 -10.2110 -10.2088 -9.4713 -9.4607 -9.4442 -9.4320 -6.7707 -6.7661 -6.7643 -6.7631 -3.8580 -3.8575 -3.8504 -3.8460 0.3830 0.3873 0.4562 0.4567 1.1780 1.1821 1.3325 1.3346 1.7119 1.7172 1.7950 1.8057 3.7698 3.7868 3.8289 3.8552 3.9540 3.9670 3.9821 3.9872 4.3854 4.4102 4.4107 4.4232 5.5907 5.5959 5.7238 5.7274 8.2034 8.2078 8.3211 8.3213 9.0447 9.0510 9.0597 9.0683 10.1488 10.1515 10.2776 10.2825 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 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 0.2517-0.0000 ( 5740 PWs) bands (ev): -28.5230 -28.5230 -28.5229 -28.5229 -11.4158 -11.4078 -11.3960 -11.3876 -10.4225 -10.3922 -10.3774 -10.3770 -10.2912 -10.2889 -10.2288 -10.2222 -9.6176 -9.5991 -9.5922 -9.5920 -6.7038 -6.6977 -6.5880 -6.5860 -3.9903 -3.9840 -3.8777 -3.8763 0.5485 0.5488 0.6550 0.6594 0.9831 0.9901 1.1750 1.1826 1.8953 1.9011 1.9380 1.9440 3.4501 3.4542 3.8614 3.8730 4.0374 4.0483 4.0573 4.0720 4.3404 4.3411 4.4693 4.4893 5.4728 5.4773 6.0972 6.1003 8.0279 8.0286 8.3913 8.3955 8.7562 8.7566 9.2010 9.2067 10.1747 10.1799 10.2612 10.2624 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 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 0.2517 0.1918 ( 5727 PWs) bands (ev): -28.5230 -28.5230 -28.5229 -28.5229 -11.4308 -11.4110 -11.4056 -11.3923 -10.4804 -10.4418 -10.4271 -10.4029 -10.2648 -10.2550 -10.2269 -10.2213 -9.5606 -9.5305 -9.5246 -9.5057 -6.7301 -6.7237 -6.6515 -6.6466 -3.9685 -3.9616 -3.8857 -3.8828 0.4579 0.4646 0.6165 0.6217 1.1303 1.1328 1.2166 1.2261 1.7938 1.7997 1.9083 1.9118 3.5321 3.5420 3.8104 3.8247 4.0219 4.0311 4.1058 4.1195 4.3377 4.3640 4.4736 4.4953 5.5307 5.5387 5.9938 6.0011 8.1199 8.1222 8.2948 8.2982 8.9101 8.9149 9.1686 9.1754 10.2242 10.2355 10.5114 10.5219 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 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 0.2517-0.3836 ( 5720 PWs) bands (ev): -28.5230 -28.5230 -28.5230 -28.5230 -11.4428 -11.4167 -11.4145 -11.3987 -10.5138 -10.4841 -10.4633 -10.4281 -10.2486 -10.2380 -10.2278 -10.2217 -9.4931 -9.4645 -9.4614 -9.4326 -6.7393 -6.7355 -6.7289 -6.7285 -3.9243 -3.9185 -3.9140 -3.9136 0.4220 0.4221 0.5606 0.5633 1.1480 1.1563 1.3508 1.3555 1.7961 1.8038 1.8043 1.8124 3.5877 3.6092 3.7269 3.7403 4.0534 4.0551 4.1049 4.1187 4.3742 4.4070 4.4788 4.5003 5.7170 5.7235 5.7618 5.7700 8.2000 8.2056 8.2855 8.2897 8.9995 9.0122 9.1157 9.1300 10.3327 10.3420 10.4739 10.4809 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 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 0.4533-0.0000 ( 5756 PWs) bands (ev): -28.5231 -28.5231 -28.5225 -28.5225 -11.4143 -11.4143 -11.3869 -11.3869 -10.3820 -10.3820 -10.3267 -10.3267 -10.3081 -10.3081 -10.2249 -10.2249 -9.6811 -9.6811 -9.6289 -9.6289 -6.7081 -6.7081 -6.5390 -6.5390 -4.0577 -4.0577 -3.8829 -3.8829 0.5223 0.5223 0.8261 0.8261 1.0179 1.0179 1.4040 1.4040 1.8187 1.8187 1.9416 1.9416 3.2258 3.2258 3.6816 3.6816 4.1936 4.1936 4.2698 4.2698 4.3309 4.3309 4.6648 4.6648 5.6233 5.6233 6.5024 6.5024 7.7699 7.7699 7.9512 7.9512 8.5298 8.5298 9.1346 9.1346 10.0243 10.0243 10.0691 10.0691 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 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 0.4533 0.1918 ( 5745 PWs) bands (ev): -28.5230 -28.5230 -28.5226 -28.5226 -11.4344 -11.4095 -11.4021 -11.3826 -10.4685 -10.4107 -10.3835 -10.3477 -10.2880 -10.2688 -10.2458 -10.2386 -9.6138 -9.5880 -9.5718 -9.5284 -6.7259 -6.7225 -6.6094 -6.6053 -4.0324 -4.0272 -3.9058 -3.9016 0.5325 0.5356 0.7116 0.7132 1.1935 1.2005 1.4411 1.4448 1.6844 1.6892 1.8830 1.8852 3.3631 3.3678 3.6703 3.6849 4.1500 4.1510 4.2607 4.2696 4.3749 4.3758 4.5682 4.5915 5.6643 5.6661 6.2881 6.2943 7.8949 7.8950 7.9973 8.0035 8.6704 8.6765 9.1399 9.1473 10.0460 10.0568 10.3885 10.3995 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 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 0.4533-0.3836 ( 5760 PWs) bands (ev): -28.5228 -28.5228 -28.5228 -28.5228 -11.4432 -11.4260 -11.3978 -11.3883 -10.4982 -10.4769 -10.4078 -10.3746 -10.2651 -10.2604 -10.2581 -10.2515 -9.5425 -9.5244 -9.4799 -9.4598 -6.7119 -6.7114 -6.7061 -6.7059 -3.9684 -3.9659 -3.9615 -3.9590 0.5901 0.5951 0.5954 0.5996 1.3648 1.3708 1.3720 1.3833 1.7390 1.7499 1.7502 1.7565 3.5021 3.5171 3.5177 3.5290 4.2161 4.2254 4.2275 4.2356 4.4419 4.4726 4.4754 4.4826 5.8955 5.8968 5.8968 5.9071 8.0130 8.0201 8.0213 8.0229 8.9538 8.9667 8.9701 8.9713 10.3589 10.3723 10.3767 10.3791 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 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 = 0.4000-0.3530 0.0000 ( 5726 PWs) bands (ev): -28.5233 -28.5233 -28.5223 -28.5223 -11.4227 -11.4051 -11.3839 -11.3816 -10.3971 -10.3597 -10.3349 -10.3255 -10.2826 -10.2616 -10.2461 -10.2175 -9.7351 -9.7058 -9.6508 -9.6049 -6.7266 -6.7193 -6.5630 -6.5596 -4.0317 -4.0206 -3.8516 -3.8451 0.4819 0.4826 0.8020 0.8136 1.1358 1.1463 1.4525 1.4654 1.8159 1.8208 1.9461 1.9555 3.1989 3.2015 3.5754 3.5918 4.0970 4.1147 4.1192 4.1369 4.4014 4.4048 4.6889 4.7091 5.6014 5.6138 6.5046 6.5060 7.7856 7.7970 7.8853 7.8910 8.5789 8.5839 9.1731 9.1828 9.9811 9.9838 9.9996 10.0036 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 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 = 0.4000-0.3530 0.1918 ( 5742 PWs) bands (ev): -28.5232 -28.5232 -28.5224 -28.5224 -11.4347 -11.4116 -11.3940 -11.3781 -10.4712 -10.4143 -10.3414 -10.3303 -10.2915 -10.2671 -10.2514 -10.2440 -9.6453 -9.6008 -9.5910 -9.5249 -6.7442 -6.7359 -6.6304 -6.6247 -4.0043 -3.9919 -3.8748 -3.8658 0.5168 0.5208 0.7400 0.7475 1.2481 1.2608 1.4618 1.4820 1.7025 1.7152 1.8238 1.8329 3.3525 3.3577 3.6353 3.6557 4.0976 4.1107 4.2283 4.2381 4.2940 4.3097 4.6148 4.6494 5.6371 5.6467 6.2843 6.2895 7.8750 7.8846 7.9297 7.9374 8.7039 8.7140 9.1447 9.1558 10.0119 10.0298 10.3021 10.3150 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 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 = 0.4000-0.3530-0.3836 ( 5734 PWs) bands (ev): -28.5228 -28.5228 -28.5228 -28.5228 -11.4352 -11.4352 -11.3869 -11.3869 -10.4904 -10.4904 -10.3626 -10.3626 -10.2727 -10.2727 -10.2559 -10.2559 -9.5520 -9.5520 -9.4763 -9.4763 -6.7294 -6.7294 -6.7232 -6.7232 -3.9380 -3.9380 -3.9249 -3.9249 0.6113 0.6113 0.6188 0.6188 1.4415 1.4415 1.4598 1.4598 1.6457 1.6457 1.6581 1.6581 3.5524 3.5524 3.5688 3.5688 4.1888 4.1888 4.2047 4.2047 4.4145 4.4145 4.4417 4.4417 5.8832 5.8832 5.8870 5.8870 7.9544 7.9544 7.9627 7.9627 8.9812 8.9812 8.9962 8.9962 10.3136 10.3136 10.3287 10.3287 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 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 = 0.4000-0.1514-0.0000 ( 5735 PWs) bands (ev): -28.5235 -28.5235 -28.5224 -28.5224 -11.4246 -11.3960 -11.3875 -11.3839 -10.4270 -10.3736 -10.3707 -10.3439 -10.2834 -10.2649 -10.2371 -10.2230 -9.6829 -9.6585 -9.6091 -9.5566 -6.7236 -6.7160 -6.6273 -6.6265 -3.9471 -3.9334 -3.8207 -3.8145 0.4338 0.4357 0.7201 0.7303 1.0665 1.0783 1.3180 1.3318 1.8833 1.8859 1.9482 1.9625 3.5227 3.5245 3.6430 3.6489 3.9084 3.9188 3.9260 3.9412 4.2747 4.2749 4.5328 4.5624 5.4595 5.4720 6.1224 6.1251 8.0847 8.0958 8.2734 8.2813 8.7592 8.7625 9.3281 9.3377 10.0989 10.1021 10.1736 10.1777 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 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 = 0.4000-0.1514 0.1918 ( 5734 PWs) bands (ev): -28.5234 -28.5234 -28.5226 -28.5226 -11.4338 -11.4087 -11.3960 -11.3845 -10.4870 -10.4407 -10.3929 -10.3692 -10.2681 -10.2480 -10.2326 -10.2250 -9.5993 -9.5646 -9.5536 -9.4919 -6.7537 -6.7451 -6.6856 -6.6817 -3.9238 -3.9095 -3.8324 -3.8241 0.4241 0.4295 0.6773 0.6874 1.1588 1.1699 1.3412 1.3567 1.7527 1.7577 1.8490 1.8621 3.5679 3.5803 3.7512 3.7622 3.9123 3.9251 4.0748 4.0831 4.2429 4.2517 4.5313 4.5661 5.4750 5.4843 6.0050 6.0094 8.0400 8.0488 8.2757 8.2844 8.8307 8.8394 9.2331 9.2451 10.1073 10.1182 10.3611 10.3634 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 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 = 0.4000-0.1514-0.3836 ( 5726 PWs) bands (ev): -28.5230 -28.5230 -28.5230 -28.5230 -11.4393 -11.4258 -11.4011 -11.3882 -10.5164 -10.4959 -10.4218 -10.3989 -10.2447 -10.2408 -10.2368 -10.2273 -9.5182 -9.4996 -9.4639 -9.4458 -6.7639 -6.7633 -6.7593 -6.7563 -3.8734 -3.8724 -3.8615 -3.8570 0.4780 0.4835 0.5404 0.5490 1.3488 1.3569 1.3874 1.3933 1.6133 1.6195 1.6991 1.7119 3.6705 3.6936 3.7868 3.7922 4.0236 4.0358 4.0535 4.0594 4.3637 4.3656 4.4292 4.4471 5.6406 5.6442 5.7431 5.7457 8.0566 8.0647 8.2657 8.2734 8.9443 8.9473 9.1071 9.1221 10.1679 10.1726 10.2646 10.2725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9837 ev ! total energy = -266.61125019 Ry Harris-Foulkes estimate = -266.61125018 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.44778823 Ry hartree contribution = 40.83964664 Ry xc contribution = -67.57889190 Ry ewald contribution = -201.42421671 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrS3.save init_run : 12.10s CPU 21.44s WALL ( 1 calls) electrons : 271.91s CPU 278.30s WALL ( 1 calls) Called by init_run: wfcinit : 6.24s CPU 7.00s WALL ( 1 calls) potinit : 0.74s CPU 1.92s WALL ( 1 calls) Called by electrons: c_bands : 235.98s CPU 240.38s WALL ( 11 calls) sum_band : 28.91s CPU 29.48s WALL ( 11 calls) v_of_rho : 0.65s CPU 1.19s WALL ( 11 calls) v_h : 0.06s CPU 0.07s WALL ( 11 calls) v_xc : 0.58s CPU 0.78s WALL ( 11 calls) newd : 6.74s CPU 6.88s WALL ( 11 calls) mix_rho : 0.34s CPU 1.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.55s WALL ( 897 calls) cegterg : 223.52s CPU 227.73s WALL ( 429 calls) Called by sum_band: sum_band:bec : 4.51s CPU 4.59s WALL ( 429 calls) addusdens : 2.04s CPU 2.08s WALL ( 11 calls) Called by *egterg: h_psi : 121.00s CPU 123.28s WALL ( 1960 calls) s_psi : 20.99s CPU 21.07s WALL ( 1960 calls) g_psi : 0.18s CPU 0.20s WALL ( 1492 calls) cdiaghg : 55.55s CPU 55.26s WALL ( 1882 calls) cegterg:over : 13.70s CPU 13.32s WALL ( 1492 calls) cegterg:upda : 3.29s CPU 3.81s WALL ( 1492 calls) cegterg:last : 1.70s CPU 1.83s WALL ( 429 calls) Called by h_psi: h_psi:vloc : 84.82s CPU 86.02s WALL ( 1960 calls) h_psi:vnl : 36.06s CPU 37.04s WALL ( 1960 calls) add_vuspsi : 15.57s CPU 16.30s WALL ( 1960 calls) General routines calbec : 27.21s CPU 27.44s WALL ( 2389 calls) fft : 0.86s CPU 2.33s WALL ( 335 calls) ffts : 0.03s CPU 0.08s WALL ( 88 calls) fftw : 95.12s CPU 94.76s WALL ( 362680 calls) interpolate : 0.18s CPU 0.23s WALL ( 88 calls) Parallel routines fft_scatter : 51.09s CPU 51.96s WALL ( 363103 calls) PWSCF : 4m56.10s CPU 6m13.30s WALL This run was terminated on: 7:10:42 21Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=