Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 8: 5 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 69 50 14 3171 1968 304 Max 70 51 15 3176 1987 309 Sum 2231 1621 457 101555 63339 9771 bravais-lattice index = 14 lattice parameter (alat) = 8.2052 a.u. unit-cell volume = 1325.5499 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 274.0000 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)= 8.205190 celldm(2)= 1.516352 celldm(3)= 1.582450 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.516352 0.000000 ) a(3) = ( 0.000000 0.000000 1.582450 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.659478 -0.000000 ) b(3) = ( 0.000000 0.000000 0.631931 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1579828), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3159657), wk = 0.0104167 k( 4) = ( 0.0000000 0.1648694 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1648694 0.1579828), wk = 0.0208333 k( 6) = ( 0.0000000 0.1648694 -0.3159657), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3297388 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3297388 0.1579828), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3297388 -0.3159657), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1579828), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3159657), wk = 0.0208333 k( 13) = ( 0.1666667 0.1648694 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1648694 0.1579828), wk = 0.0416667 k( 15) = ( 0.1666667 0.1648694 -0.3159657), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3297388 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3297388 0.1579828), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3297388 -0.3159657), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1579828), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3159657), wk = 0.0208333 k( 22) = ( 0.3333333 0.1648694 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1648694 0.1579828), wk = 0.0416667 k( 24) = ( 0.3333333 0.1648694 -0.3159657), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3297388 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3297388 0.1579828), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3297388 -0.3159657), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1579828), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3159657), wk = 0.0104167 k( 31) = ( -0.5000000 0.1648694 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1648694 0.1579828), wk = 0.0208333 k( 33) = ( -0.5000000 0.1648694 -0.3159657), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3297388 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3297388 0.1579828), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3297388 -0.3159657), wk = 0.0104167 k( 37) = ( 0.0000000 0.1648694 -0.1579828), wk = 0.0208333 k( 38) = ( -0.1666667 0.1648694 -0.1579828), wk = 0.0416667 k( 39) = ( -0.3333333 0.1648694 -0.1579828), wk = 0.0416667 k( 40) = ( 0.5000000 0.1648694 -0.1579828), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0416667 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0208333 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0208333 k( 38) = ( -0.1666667 0.2500000 -0.2500000), wk = 0.0416667 k( 39) = ( -0.3333333 0.2500000 -0.2500000), wk = 0.0416667 k( 40) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0208333 Dense grid: 101555 G-vectors FFT dimensions: ( 45, 72, 72) Smooth grid: 63339 G-vectors FFT dimensions: ( 40, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 518, 58) NL pseudopotentials 0.49 Mb ( 259, 124) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3174) G-vector shells 0.01 Mb ( 1565) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 518, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.99019, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 59.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 8.1 total cpu time spent up to now is 37.2 secs total energy = -270.35306510 Ry Harris-Foulkes estimate = -270.36790164 Ry estimated scf accuracy < 0.07744845 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 1.2 total cpu time spent up to now is 44.4 secs total energy = -270.35454465 Ry Harris-Foulkes estimate = -270.35608784 Ry estimated scf accuracy < 0.02418260 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 4.3 total cpu time spent up to now is 55.4 secs total energy = -270.35935357 Ry Harris-Foulkes estimate = -270.35956136 Ry estimated scf accuracy < 0.00323476 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 7.0 total cpu time spent up to now is 70.1 secs total energy = -270.35996714 Ry Harris-Foulkes estimate = -270.36201268 Ry estimated scf accuracy < 0.00503625 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 2.9 total cpu time spent up to now is 79.6 secs total energy = -270.36032160 Ry Harris-Foulkes estimate = -270.36051042 Ry estimated scf accuracy < 0.00037169 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 6.4 total cpu time spent up to now is 97.8 secs total energy = -270.36045936 Ry Harris-Foulkes estimate = -270.36047007 Ry estimated scf accuracy < 0.00002786 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.80E-08, avg # of iterations = 1.2 total cpu time spent up to now is 104.9 secs total energy = -270.36045534 Ry Harris-Foulkes estimate = -270.36046058 Ry estimated scf accuracy < 0.00001050 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 4.2 total cpu time spent up to now is 117.5 secs total energy = -270.36045752 Ry Harris-Foulkes estimate = -270.36046357 Ry estimated scf accuracy < 0.00001637 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 125.9 secs total energy = -270.36045723 Ry Harris-Foulkes estimate = -270.36045865 Ry estimated scf accuracy < 0.00000278 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 135.7 secs total energy = -270.36045770 Ry Harris-Foulkes estimate = -270.36045782 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 4.0 total cpu time spent up to now is 146.7 secs total energy = -270.36045776 Ry Harris-Foulkes estimate = -270.36045779 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 3.0 total cpu time spent up to now is 155.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7935 PWs) bands (ev): -36.9489 -36.9489 -36.9483 -36.9483 -18.2304 -18.2304 -18.2118 -18.2118 -17.8678 -17.8678 -17.8408 -17.8408 -17.8391 -17.8391 -17.8293 -17.8293 -11.0313 -11.0313 -10.6580 -10.6580 -10.5961 -10.5961 -10.5912 -10.5912 -0.7313 -0.7313 0.2116 0.2116 0.5062 0.5062 0.5140 0.5140 0.9242 0.9242 1.0442 1.0442 1.0987 1.0987 1.1123 1.1123 1.6169 1.6169 2.1179 2.1179 2.2466 2.2466 2.2663 2.2663 6.7531 6.7531 6.9502 6.9502 7.2387 7.2387 7.6410 7.6410 7.7041 7.7041 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 0.0000 0.1580 ( 7893 PWs) bands (ev): -36.9488 -36.9488 -36.9484 -36.9484 -18.2277 -18.2277 -18.2145 -18.2145 -17.8637 -17.8637 -17.8434 -17.8434 -17.8391 -17.8391 -17.8310 -17.8310 -10.9782 -10.9782 -10.7116 -10.7116 -10.5985 -10.5985 -10.5942 -10.5942 -0.5463 -0.5463 0.1939 0.1939 0.4620 0.4620 0.6803 0.6803 0.9145 0.9145 1.0346 1.0346 1.0611 1.0611 1.2411 1.2411 1.4581 1.4581 1.8479 1.8479 2.1093 2.1093 2.1295 2.1295 6.9220 6.9220 7.1874 7.1874 7.5502 7.5502 7.8094 7.8094 7.8435 7.8435 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 0.0000-0.3160 ( 7898 PWs) bands (ev): -36.9486 -36.9486 -36.9486 -36.9486 -18.2211 -18.2211 -18.2211 -18.2211 -17.8536 -17.8536 -17.8536 -17.8536 -17.8351 -17.8351 -17.8351 -17.8351 -10.8467 -10.8467 -10.8467 -10.8467 -10.5975 -10.5975 -10.5975 -10.5975 -0.1303 -0.1303 -0.1303 -0.1303 0.7299 0.7299 0.7299 0.7299 0.9579 0.9579 0.9580 0.9580 1.1171 1.1171 1.1171 1.1171 1.4675 1.4675 1.4675 1.4675 1.9950 1.9950 1.9950 1.9950 7.1688 7.1688 7.1688 7.1688 7.9615 7.9615 7.9616 7.9618 8.0050 8.0050 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 0.1649-0.0000 ( 7908 PWs) bands (ev): -36.9488 -36.9488 -36.9484 -36.9484 -18.2277 -18.2277 -18.2145 -18.2145 -17.8637 -17.8637 -17.8434 -17.8434 -17.8391 -17.8391 -17.8310 -17.8310 -10.9747 -10.9747 -10.6961 -10.6961 -10.6136 -10.6136 -10.5989 -10.5989 -0.5693 -0.5693 0.1004 0.1004 0.3911 0.3911 0.7972 0.7972 0.9225 0.9225 1.0238 1.0238 1.1143 1.1143 1.2662 1.2662 1.4676 1.4676 1.8536 1.8536 2.0970 2.0970 2.2111 2.2111 6.9299 6.9299 7.2009 7.2009 7.5829 7.5829 7.7482 7.7482 7.8831 7.8831 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 0.1649 0.1580 ( 7911 PWs) bands (ev): -36.9488 -36.9488 -36.9485 -36.9485 -18.2259 -18.2259 -18.2165 -18.2165 -17.8614 -17.8614 -17.8475 -17.8475 -17.8372 -17.8372 -17.8310 -17.8310 -10.9345 -10.9345 -10.7361 -10.7361 -10.6130 -10.6130 -10.6030 -10.6030 -0.4530 -0.4530 0.0303 0.0303 0.4783 0.4783 0.8676 0.8676 0.9417 0.9417 1.0296 1.0296 1.1078 1.1078 1.2887 1.2887 1.4278 1.4278 1.7127 1.7127 1.9623 1.9623 2.0993 2.0993 6.9603 6.9603 7.2401 7.2401 7.7120 7.7120 7.7208 7.7208 7.9211 7.9211 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 0.1649-0.3160 ( 7888 PWs) bands (ev): -36.9486 -36.9486 -36.9486 -36.9486 -18.2213 -18.2213 -18.2213 -18.2213 -17.8552 -17.8552 -17.8552 -17.8552 -17.8333 -17.8333 -17.8333 -17.8333 -10.8359 -10.8359 -10.8359 -10.8359 -10.6091 -10.6091 -10.6091 -10.6091 -0.1928 -0.1928 -0.1928 -0.1928 0.7397 0.7397 0.7397 0.7397 0.9837 0.9837 0.9837 0.9837 1.2540 1.2540 1.2540 1.2540 1.4739 1.4739 1.4739 1.4739 1.8993 1.8993 1.8993 1.8993 7.1305 7.1305 7.1305 7.1305 7.8569 7.8569 7.8569 7.8570 8.0331 8.0331 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 = 0.0000-0.3297 0.0000 ( 7936 PWs) bands (ev): -36.9486 -36.9486 -36.9486 -36.9486 -18.2211 -18.2211 -18.2211 -18.2211 -17.8537 -17.8537 -17.8537 -17.8537 -17.8351 -17.8351 -17.8351 -17.8351 -10.8346 -10.8346 -10.8346 -10.8346 -10.6103 -10.6103 -10.6103 -10.6103 -0.2323 -0.2323 -0.2323 -0.2323 0.7580 0.7580 0.7580 0.7580 0.9569 0.9569 0.9569 0.9569 1.1583 1.1583 1.1583 1.1583 1.5077 1.5077 1.5077 1.5077 2.0768 2.0768 2.0768 2.0768 7.2049 7.2049 7.2049 7.2049 7.9570 7.9570 7.9570 7.9780 7.9786 7.9786 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 = 0.0000-0.3297 0.1580 ( 7936 PWs) bands (ev): -36.9486 -36.9486 -36.9486 -36.9486 -18.2213 -18.2213 -18.2213 -18.2213 -17.8553 -17.8553 -17.8553 -17.8553 -17.8334 -17.8334 -17.8334 -17.8334 -10.8294 -10.8294 -10.8294 -10.8294 -10.6160 -10.6160 -10.6160 -10.6160 -0.2376 -0.2376 -0.2376 -0.2376 0.7323 0.7323 0.7323 0.7323 0.9815 0.9815 0.9815 0.9815 1.2863 1.2863 1.2863 1.2863 1.5148 1.5148 1.5148 1.5148 1.9235 1.9235 1.9235 1.9235 7.1489 7.1489 7.1489 7.1489 7.8376 7.8376 7.8377 7.8377 8.0611 8.0611 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 = 0.0000-0.3297-0.3160 ( 7952 PWs) bands (ev): -36.9486 -36.9486 -36.9486 -36.9486 -18.2215 -18.2215 -18.2215 -18.2215 -17.8567 -17.8567 -17.8566 -17.8566 -17.8318 -17.8318 -17.8318 -17.8318 -10.8238 -10.8238 -10.8238 -10.8238 -10.6220 -10.6220 -10.6220 -10.6220 -0.2461 -0.2461 -0.2461 -0.2461 0.7489 0.7489 0.7489 0.7489 0.9933 0.9933 0.9933 0.9933 1.3810 1.3810 1.3810 1.3810 1.6365 1.6365 1.6365 1.6365 1.6665 1.6665 1.6665 1.6665 7.0517 7.0517 7.0517 7.0519 7.7472 7.7472 8.0525 8.0532 8.0532 8.0532 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 = 0.1667-0.0000-0.0000 ( 7909 PWs) bands (ev): -36.9485 -36.9485 -36.9480 -36.9480 -18.2313 -18.2313 -18.2156 -18.2156 -17.8631 -17.8631 -17.8492 -17.8492 -17.8391 -17.8391 -17.8382 -17.8382 -10.9716 -10.9716 -10.6454 -10.6454 -10.6033 -10.6033 -10.5991 -10.5991 -0.5994 -0.5994 0.2686 0.2686 0.4442 0.4442 0.5879 0.5879 0.7874 0.7874 0.8850 0.8850 1.0862 1.0862 1.1761 1.1761 1.3047 1.3047 1.9018 1.9018 2.1359 2.1359 2.1463 2.1463 7.0975 7.0975 7.3931 7.3931 7.5575 7.5575 7.5893 7.5893 7.6775 7.6775 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 = 0.1667-0.0000 0.1580 ( 7896 PWs) bands (ev): -36.9484 -36.9484 -36.9481 -36.9481 -18.2293 -18.2293 -18.2177 -18.2177 -17.8602 -17.8602 -17.8485 -17.8485 -17.8426 -17.8426 -17.8384 -17.8384 -10.9244 -10.9244 -10.6896 -10.6896 -10.6076 -10.6076 -10.6023 -10.6023 -0.4313 -0.4313 0.2429 0.2429 0.3914 0.3914 0.6928 0.6928 0.8184 0.8184 0.9193 0.9193 0.9692 0.9692 1.1530 1.1530 1.2754 1.2754 1.7788 1.7788 2.0305 2.0305 2.1034 2.1034 7.2719 7.2719 7.4254 7.4254 7.5225 7.5225 7.7213 7.7213 7.7259 7.7259 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 = 0.1667-0.0000-0.3160 ( 7916 PWs) bands (ev): -36.9483 -36.9483 -36.9483 -36.9483 -18.2258 -18.2258 -18.2213 -18.2213 -17.8538 -17.8538 -17.8523 -17.8523 -17.8437 -17.8437 -17.8401 -17.8401 -10.8081 -10.8081 -10.8078 -10.8078 -10.6069 -10.6069 -10.6055 -10.6055 -0.0551 -0.0551 -0.0263 -0.0263 0.5155 0.5155 0.5531 0.5531 0.7948 0.7948 0.9289 0.9289 1.0037 1.0037 1.1295 1.1295 1.4376 1.4376 1.5168 1.5168 1.9472 1.9472 2.0193 2.0193 7.5253 7.5253 7.5276 7.5276 7.6758 7.6758 7.6773 7.6774 8.0698 8.0719 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 = 0.1667 0.1649-0.0000 ( 7909 PWs) bands (ev): -36.9484 -36.9484 -36.9481 -36.9481 -18.2294 -18.2294 -18.2176 -18.2176 -17.8603 -17.8603 -17.8485 -17.8485 -17.8427 -17.8427 -17.8383 -17.8383 -10.9216 -10.9216 -10.6748 -10.6748 -10.6221 -10.6221 -10.6060 -10.6060 -0.4511 -0.4511 0.1490 0.1490 0.3925 0.3925 0.7121 0.7121 0.8059 0.8059 0.9844 0.9844 1.0550 1.0550 1.1066 1.1066 1.2772 1.2772 1.7896 1.7896 2.0415 2.0415 2.1352 2.1352 7.2753 7.2753 7.5422 7.5422 7.5814 7.5814 7.6231 7.6231 7.7276 7.7276 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 = 0.1667 0.1649 0.1580 ( 7917 PWs) bands (ev): -36.9484 -36.9484 -36.9481 -36.9481 -18.2279 -18.2279 -18.2193 -18.2193 -17.8588 -17.8588 -17.8494 -17.8494 -17.8434 -17.8434 -17.8381 -17.8381 -10.8857 -10.8857 -10.7095 -10.7095 -10.6214 -10.6214 -10.6103 -10.6103 -0.3661 -0.3661 0.0643 0.0643 0.4072 0.4072 0.7275 0.7275 0.8078 0.8078 0.9868 0.9868 1.0882 1.0882 1.1682 1.1682 1.3168 1.3168 1.7102 1.7102 1.9554 1.9554 2.0556 2.0556 7.2467 7.2467 7.4946 7.4946 7.5699 7.5699 7.7471 7.7471 7.9512 7.9512 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 = 0.1667 0.1649-0.3160 ( 7904 PWs) bands (ev): -36.9483 -36.9483 -36.9483 -36.9483 -18.2252 -18.2252 -18.2220 -18.2220 -17.8551 -17.8551 -17.8538 -17.8538 -17.8416 -17.8416 -17.8392 -17.8392 -10.7978 -10.7978 -10.7976 -10.7976 -10.6174 -10.6174 -10.6163 -10.6163 -0.1547 -0.1547 -0.1470 -0.1470 0.5071 0.5071 0.5215 0.5215 0.8904 0.8904 1.0190 1.0190 1.1825 1.1825 1.2880 1.2880 1.4437 1.4437 1.4906 1.4906 1.8736 1.8736 1.9260 1.9260 7.4156 7.4156 7.4189 7.4189 7.6771 7.6771 7.6784 7.6784 8.0871 8.0884 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 = 0.1667-0.3297 0.0000 ( 7916 PWs) bands (ev): -36.9483 -36.9483 -36.9483 -36.9483 -18.2263 -18.2263 -18.2207 -18.2207 -17.8543 -17.8543 -17.8519 -17.8519 -17.8439 -17.8439 -17.8399 -17.8399 -10.7985 -10.7985 -10.7979 -10.7979 -10.6174 -10.6174 -10.6158 -10.6158 -0.1528 -0.1528 -0.1187 -0.1187 0.5821 0.5821 0.6070 0.6070 0.7902 0.7902 0.8962 0.8962 1.0603 1.0603 1.1350 1.1350 1.4742 1.4742 1.5018 1.5018 2.0435 2.0435 2.0573 2.0573 7.5486 7.5487 7.5493 7.5493 7.7376 7.7376 7.7414 7.7414 8.0627 8.0631 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 = 0.1667-0.3297 0.1580 ( 7902 PWs) bands (ev): -36.9483 -36.9483 -36.9483 -36.9483 -18.2256 -18.2256 -18.2217 -18.2217 -17.8554 -17.8554 -17.8535 -17.8535 -17.8417 -17.8417 -17.8390 -17.8390 -10.7926 -10.7926 -10.7922 -10.7922 -10.6231 -10.6231 -10.6220 -10.6220 -0.1955 -0.1955 -0.1781 -0.1781 0.5173 0.5173 0.5191 0.5191 0.9124 0.9124 1.0099 1.0099 1.2058 1.2058 1.2778 1.2778 1.4773 1.4773 1.4841 1.4841 1.9303 1.9303 1.9364 1.9364 7.4303 7.4303 7.4326 7.4326 7.6874 7.6874 7.6894 7.6894 8.0881 8.0903 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 = 0.1667-0.3297-0.3160 ( 7908 PWs) bands (ev): -36.9483 -36.9483 -36.9483 -36.9483 -18.2238 -18.2238 -18.2237 -18.2237 -17.8556 -17.8556 -17.8556 -17.8556 -17.8392 -17.8392 -17.8392 -17.8392 -10.7861 -10.7861 -10.7861 -10.7861 -10.6288 -10.6288 -10.6288 -10.6288 -0.2310 -0.2310 -0.2310 -0.2310 0.4608 0.4608 0.4608 0.4608 1.0980 1.0980 1.0980 1.0980 1.3234 1.3234 1.3234 1.3234 1.5948 1.5948 1.5948 1.5948 1.7138 1.7138 1.7138 1.7138 7.2957 7.2957 7.2957 7.2957 7.6539 7.6539 7.6539 7.6539 8.0961 8.0961 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 = 0.3333-0.0000-0.0000 ( 7884 PWs) bands (ev): -36.9477 -36.9477 -36.9474 -36.9474 -18.2333 -18.2333 -18.2248 -18.2248 -17.8646 -17.8646 -17.8594 -17.8594 -17.8508 -17.8508 -17.8375 -17.8375 -10.8315 -10.8315 -10.6397 -10.6397 -10.6176 -10.6176 -10.6154 -10.6154 -0.2728 -0.2728 0.2832 0.2832 0.3044 0.3044 0.5837 0.5837 0.6265 0.6265 0.7436 0.7436 0.9031 0.9031 1.0608 1.0608 1.1855 1.1855 1.6555 1.6555 1.8222 1.8222 1.8632 1.8632 7.5505 7.5505 7.6472 7.6473 7.7013 7.7013 7.8066 7.8066 7.9664 7.9664 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 = 0.3333-0.0000 0.1580 ( 7902 PWs) bands (ev): -36.9476 -36.9476 -36.9474 -36.9474 -18.2333 -18.2333 -18.2250 -18.2250 -17.8674 -17.8674 -17.8586 -17.8586 -17.8478 -17.8478 -17.8386 -17.8386 -10.8010 -10.8010 -10.6521 -10.6521 -10.6331 -10.6331 -10.6194 -10.6194 -0.1959 -0.1959 0.1884 0.1884 0.2839 0.2839 0.3820 0.3820 0.6449 0.6449 0.8085 0.8085 1.0005 1.0005 1.0807 1.0807 1.2483 1.2483 1.6438 1.6438 1.8325 1.8325 1.9046 1.9046 7.2285 7.2285 7.5438 7.5438 7.8013 7.8013 7.8562 7.8562 8.1652 8.1652 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 = 0.3333-0.0000-0.3160 ( 7908 PWs) bands (ev): -36.9475 -36.9475 -36.9475 -36.9475 -18.2333 -18.2333 -18.2252 -18.2252 -17.8692 -17.8692 -17.8587 -17.8587 -17.8428 -17.8428 -17.8416 -17.8416 -10.7268 -10.7268 -10.7261 -10.7261 -10.6282 -10.6282 -10.6258 -10.6258 -0.0098 -0.0098 0.0488 0.0488 0.1597 0.1597 0.2871 0.2871 0.6799 0.6799 0.8818 0.8818 0.9378 0.9378 1.0718 1.0718 1.5182 1.5182 1.5654 1.5654 1.8396 1.8396 1.9034 1.9034 7.2064 7.2064 7.2066 7.2066 7.9863 7.9863 8.0062 8.0062 8.2034 8.2039 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 = 0.3333 0.1649-0.0000 ( 7920 PWs) bands (ev): -36.9476 -36.9476 -36.9474 -36.9474 -18.2338 -18.2338 -18.2245 -18.2245 -17.8683 -17.8683 -17.8573 -17.8573 -17.8482 -17.8482 -17.8386 -17.8386 -10.8012 -10.8012 -10.6528 -10.6528 -10.6325 -10.6325 -10.6196 -10.6196 -0.1830 -0.1830 0.1897 0.1897 0.2859 0.2859 0.4316 0.4316 0.5773 0.5773 0.7603 0.7603 1.0018 1.0018 1.1222 1.1222 1.1985 1.1985 1.6396 1.6396 1.8195 1.8195 1.9705 1.9705 7.4165 7.4165 7.5675 7.5675 7.8246 7.8246 7.9417 7.9417 8.0423 8.0423 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 = 0.3333 0.1649 0.1580 ( 7919 PWs) bands (ev): -36.9476 -36.9476 -36.9474 -36.9474 -18.2331 -18.2331 -18.2253 -18.2253 -17.8679 -17.8679 -17.8584 -17.8584 -17.8465 -17.8465 -17.8397 -17.8397 -10.7770 -10.7770 -10.6640 -10.6640 -10.6399 -10.6399 -10.6251 -10.6251 -0.2352 -0.2352 0.0454 0.0454 0.2814 0.2814 0.3562 0.3562 0.6022 0.6022 0.8990 0.8990 1.0479 1.0479 1.1715 1.1715 1.2946 1.2946 1.6607 1.6607 1.8336 1.8336 1.9771 1.9771 7.2941 7.2941 7.5796 7.5796 7.7107 7.7107 7.9095 7.9095 8.1146 8.1146 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 = 0.3333 0.1649-0.3160 ( 7914 PWs) bands (ev): -36.9475 -36.9475 -36.9475 -36.9475 -18.2321 -18.2321 -18.2264 -18.2264 -17.8673 -17.8673 -17.8596 -17.8596 -17.8434 -17.8434 -17.8423 -17.8423 -10.7191 -10.7191 -10.7188 -10.7188 -10.6350 -10.6350 -10.6332 -10.6332 -0.1872 -0.1872 -0.1663 -0.1663 0.2207 0.2207 0.3036 0.3036 0.7500 0.7500 0.9312 0.9312 1.0582 1.0582 1.1796 1.1796 1.5611 1.5611 1.6043 1.6043 1.8699 1.8699 1.9267 1.9267 7.3296 7.3296 7.3301 7.3301 7.8847 7.8847 7.8928 7.8928 8.0761 8.0761 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 = 0.3333-0.3297-0.0000 ( 7906 PWs) bands (ev): -36.9475 -36.9475 -36.9475 -36.9475 -18.2342 -18.2342 -18.2242 -18.2242 -17.8705 -17.8705 -17.8569 -17.8569 -17.8435 -17.8435 -17.8414 -17.8414 -10.7272 -10.7272 -10.7267 -10.7267 -10.6286 -10.6286 -10.6254 -10.6254 0.0317 0.0317 0.0589 0.0589 0.1892 0.1892 0.2574 0.2574 0.6471 0.6471 0.8508 0.8508 0.9083 0.9083 1.0008 1.0008 1.4835 1.4835 1.5579 1.5579 1.9027 1.9027 1.9811 1.9811 7.4035 7.4035 7.4083 7.4083 8.0262 8.0263 8.0390 8.0391 8.1446 8.1448 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 = 0.3333-0.3297 0.1580 ( 7928 PWs) bands (ev): -36.9475 -36.9475 -36.9475 -36.9475 -18.2328 -18.2328 -18.2257 -18.2257 -17.8682 -17.8682 -17.8584 -17.8584 -17.8438 -17.8438 -17.8421 -17.8421 -10.7193 -10.7193 -10.7192 -10.7192 -10.6353 -10.6353 -10.6328 -10.6328 -0.1639 -0.1639 -0.1630 -0.1630 0.2107 0.2107 0.2839 0.2839 0.7552 0.7552 0.9341 0.9341 1.0416 1.0416 1.1470 1.1470 1.5223 1.5223 1.6014 1.6014 1.9022 1.9022 1.9726 1.9726 7.4589 7.4589 7.4604 7.4604 7.8503 7.8504 7.8598 7.8599 8.0739 8.0742 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 = 0.3333-0.3297-0.3160 ( 7916 PWs) bands (ev): -36.9475 -36.9475 -36.9475 -36.9475 -18.2292 -18.2292 -18.2292 -18.2292 -17.8630 -17.8630 -17.8629 -17.8629 -17.8434 -17.8434 -17.8434 -17.8434 -10.7100 -10.7100 -10.7099 -10.7099 -10.6427 -10.6427 -10.6427 -10.6427 -0.2835 -0.2835 -0.2835 -0.2835 0.1994 0.1994 0.1994 0.1994 0.9271 0.9271 0.9271 0.9271 1.2060 1.2060 1.2060 1.2060 1.6841 1.6841 1.6841 1.6841 1.8771 1.8771 1.8771 1.8771 7.5953 7.5953 7.5953 7.5953 7.6820 7.6820 7.6820 7.6820 7.8944 7.8944 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 =-0.5000 0.0000 0.0000 ( 7910 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2323 -18.2323 -18.2323 -18.2323 -17.8699 -17.8699 -17.8698 -17.8698 -17.8415 -17.8415 -17.8415 -17.8415 -10.6987 -10.6987 -10.6987 -10.6987 -10.6243 -10.6243 -10.6243 -10.6243 0.0827 0.0827 0.0827 0.0827 0.2616 0.2616 0.2616 0.2616 0.6651 0.6651 0.6651 0.6651 1.0494 1.0494 1.0494 1.0494 1.3584 1.3584 1.3584 1.3584 1.6610 1.6610 1.6610 1.6610 7.7759 7.7759 7.7759 7.7759 7.8730 7.8730 7.8730 7.8730 8.1000 8.1000 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 =-0.5000 0.0000 0.1580 ( 7910 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2359 -18.2359 -18.2291 -18.2291 -17.8753 -17.8753 -17.8660 -17.8660 -17.8414 -17.8414 -17.8398 -17.8398 -10.6896 -10.6896 -10.6890 -10.6890 -10.6345 -10.6345 -10.6326 -10.6326 -0.0804 -0.0804 -0.0261 -0.0261 0.2390 0.2390 0.2942 0.2942 0.6645 0.6645 0.8414 0.8414 0.9472 0.9472 1.0715 1.0715 1.4513 1.4513 1.5484 1.5484 1.6354 1.6354 1.7340 1.7340 7.2875 7.2875 7.2960 7.2960 8.0436 8.0436 8.0656 8.0656 8.2481 8.2494 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 =-0.5000 0.0000-0.3160 ( 7868 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2373 -18.2373 -18.2278 -18.2278 -17.8778 -17.8778 -17.8651 -17.8651 -17.8405 -17.8405 -17.8387 -17.8387 -10.6744 -10.6744 -10.6744 -10.6744 -10.6500 -10.6500 -10.6466 -10.6466 -0.1837 -0.1837 -0.1419 -0.1419 0.2326 0.2326 0.3565 0.3565 0.7139 0.7139 0.8275 0.8275 0.9633 0.9633 0.9890 0.9890 1.5956 1.5956 1.6480 1.6480 1.7159 1.7159 1.7804 1.7804 6.9871 6.9871 6.9879 6.9879 8.0649 8.0649 8.0819 8.0819 8.3890 8.3901 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 =-0.5000 0.1649 0.0000 ( 7900 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2366 -18.2366 -18.2283 -18.2283 -17.8764 -17.8764 -17.8646 -17.8646 -17.8418 -17.8418 -17.8396 -17.8396 -10.6971 -10.6971 -10.6971 -10.6971 -10.6274 -10.6274 -10.6245 -10.6245 0.0030 0.0030 0.0502 0.0502 0.1989 0.1989 0.2644 0.2644 0.5986 0.5986 0.7639 0.7639 0.9333 0.9333 1.0623 1.0623 1.3934 1.3934 1.5049 1.5049 1.7185 1.7185 1.7919 1.7919 7.4586 7.4587 7.4657 7.4657 7.9594 7.9595 7.9739 7.9740 8.3059 8.3086 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 =-0.5000 0.1649 0.1580 ( 7916 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2363 -18.2363 -18.2287 -18.2287 -17.8759 -17.8759 -17.8652 -17.8652 -17.8421 -17.8421 -17.8393 -17.8393 -10.6884 -10.6884 -10.6871 -10.6871 -10.6361 -10.6361 -10.6333 -10.6333 -0.2325 -0.2325 -0.0694 -0.0694 0.2014 0.2014 0.3237 0.3237 0.5541 0.5541 0.9346 0.9346 0.9726 0.9726 1.0990 1.0990 1.4546 1.4546 1.6710 1.6710 1.7403 1.7403 1.8469 1.8469 7.2532 7.2532 7.4876 7.4876 7.6996 7.6996 8.1780 8.1780 8.2228 8.2229 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 =-0.5000 0.1649-0.3160 ( 7936 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2359 -18.2359 -18.2291 -18.2291 -17.8753 -17.8753 -17.8660 -17.8660 -17.8415 -17.8415 -17.8399 -17.8399 -10.6730 -10.6730 -10.6729 -10.6729 -10.6503 -10.6503 -10.6477 -10.6477 -0.2923 -0.2923 -0.2651 -0.2651 0.1775 0.1775 0.2693 0.2693 0.7392 0.7392 0.9076 0.9076 0.9982 0.9982 1.1005 1.1005 1.6444 1.6444 1.6987 1.6987 1.8375 1.8375 1.9036 1.9036 7.1657 7.1657 7.1685 7.1685 7.9401 7.9402 7.9518 7.9519 8.3438 8.3477 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 =-0.5000-0.3297 0.0000 ( 7944 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2385 -18.2385 -18.2267 -18.2267 -17.8793 -17.8793 -17.8632 -17.8632 -17.8412 -17.8412 -17.8386 -17.8386 -10.6954 -10.6954 -10.6954 -10.6954 -10.6298 -10.6298 -10.6256 -10.6256 -0.0436 -0.0436 -0.0237 -0.0237 0.1433 0.1433 0.2664 0.2664 0.7399 0.7399 0.7448 0.7448 0.8479 0.8479 0.9964 0.9964 1.4275 1.4275 1.5205 1.5205 1.8351 1.8351 1.9660 1.9660 7.2389 7.2389 7.2421 7.2421 8.0439 8.0439 8.0524 8.0524 8.3935 8.3960 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 =-0.5000-0.3297 0.1580 ( 7904 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2366 -18.2366 -18.2283 -18.2283 -17.8764 -17.8764 -17.8646 -17.8646 -17.8419 -17.8419 -17.8396 -17.8396 -10.6865 -10.6865 -10.6859 -10.6859 -10.6377 -10.6377 -10.6342 -10.6342 -0.2377 -0.2377 -0.2240 -0.2240 0.1304 0.1304 0.2263 0.2263 0.7561 0.7561 0.9019 0.9019 1.0031 1.0031 1.0533 1.0533 1.5452 1.5452 1.6643 1.6643 1.8667 1.8667 1.9906 1.9906 7.3461 7.3461 7.3461 7.3462 7.8921 7.8922 7.9022 7.9022 8.3537 8.3543 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 =-0.5000-0.3297-0.3160 ( 7896 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2324 -18.2324 -18.2324 -18.2324 -17.8698 -17.8698 -17.8698 -17.8698 -17.8416 -17.8416 -17.8416 -17.8416 -10.6715 -10.6715 -10.6715 -10.6715 -10.6497 -10.6497 -10.6497 -10.6497 -0.3590 -0.3590 -0.3590 -0.3590 0.1159 0.1159 0.1159 0.1159 0.8892 0.8892 0.8892 0.8892 1.1173 1.1173 1.1173 1.1173 1.7434 1.7434 1.7434 1.7434 1.9645 1.9645 1.9645 1.9645 7.5946 7.5946 7.5946 7.5947 7.6067 7.6067 7.6067 7.6068 8.2811 8.2811 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 0.1649-0.1580 ( 7911 PWs) bands (ev): -36.9488 -36.9488 -36.9485 -36.9485 -18.2259 -18.2259 -18.2165 -18.2165 -17.8614 -17.8614 -17.8475 -17.8475 -17.8372 -17.8372 -17.8310 -17.8310 -10.9345 -10.9345 -10.7361 -10.7361 -10.6130 -10.6130 -10.6030 -10.6030 -0.4530 -0.4530 0.0303 0.0303 0.4783 0.4783 0.8676 0.8676 0.9417 0.9417 1.0296 1.0296 1.1078 1.1078 1.2887 1.2887 1.4278 1.4278 1.7127 1.7127 1.9623 1.9623 2.0993 2.0993 6.9603 6.9603 7.2401 7.2401 7.7120 7.7120 7.7208 7.7208 7.9211 7.9211 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 =-0.1667 0.1649-0.1580 ( 7917 PWs) bands (ev): -36.9484 -36.9484 -36.9481 -36.9481 -18.2279 -18.2279 -18.2193 -18.2193 -17.8588 -17.8588 -17.8494 -17.8494 -17.8434 -17.8434 -17.8381 -17.8381 -10.8857 -10.8857 -10.7095 -10.7095 -10.6214 -10.6214 -10.6103 -10.6103 -0.3661 -0.3661 0.0643 0.0643 0.4072 0.4072 0.7275 0.7275 0.8078 0.8078 0.9868 0.9868 1.0882 1.0882 1.1682 1.1682 1.3168 1.3168 1.7102 1.7102 1.9553 1.9553 2.0556 2.0556 7.2467 7.2467 7.4946 7.4946 7.5699 7.5699 7.7471 7.7471 7.9512 7.9512 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 =-0.3333 0.1649-0.1580 ( 7919 PWs) bands (ev): -36.9476 -36.9476 -36.9474 -36.9474 -18.2331 -18.2331 -18.2253 -18.2253 -17.8679 -17.8679 -17.8584 -17.8584 -17.8465 -17.8465 -17.8397 -17.8397 -10.7770 -10.7770 -10.6640 -10.6640 -10.6399 -10.6399 -10.6251 -10.6251 -0.2352 -0.2352 0.0454 0.0454 0.2814 0.2814 0.3562 0.3562 0.6022 0.6022 0.8990 0.8990 1.0479 1.0479 1.1715 1.1715 1.2946 1.2946 1.6607 1.6607 1.8336 1.8336 1.9771 1.9771 7.2941 7.2941 7.5796 7.5796 7.7107 7.7107 7.9095 7.9095 8.1146 8.1146 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 = 0.5000 0.1649-0.1580 ( 7916 PWs) bands (ev): -36.9471 -36.9471 -36.9471 -36.9471 -18.2363 -18.2363 -18.2287 -18.2287 -17.8759 -17.8759 -17.8652 -17.8652 -17.8421 -17.8421 -17.8393 -17.8393 -10.6884 -10.6884 -10.6871 -10.6871 -10.6361 -10.6361 -10.6333 -10.6333 -0.2325 -0.2325 -0.0694 -0.0694 0.2014 0.2014 0.3237 0.3237 0.5541 0.5541 0.9346 0.9346 0.9726 0.9726 1.0990 1.0990 1.4546 1.4546 1.6710 1.6710 1.7403 1.7403 1.8469 1.8469 7.2532 7.2532 7.4876 7.4876 7.6996 7.6996 8.1780 8.1785 8.2228 8.2228 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 2.7482 ev ! total energy = -270.36045778 Ry Harris-Foulkes estimate = -270.36045778 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.70243420 Ry hartree contribution = 63.22354667 Ry xc contribution = -59.28855273 Ry ewald contribution = -173.59301751 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CaBr2.save init_run : 3.34s CPU 4.02s WALL ( 1 calls) electrons : 148.65s CPU 150.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.81s CPU 3.02s WALL ( 1 calls) potinit : 0.08s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 130.85s CPU 131.90s WALL ( 13 calls) sum_band : 16.03s CPU 16.20s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.20s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.16s WALL ( 13 calls) newd : 1.58s CPU 1.58s WALL ( 13 calls) mix_rho : 0.11s CPU 0.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.28s WALL ( 1080 calls) cegterg : 126.74s CPU 127.77s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.75s WALL ( 520 calls) addusdens : 0.74s CPU 0.74s WALL ( 13 calls) Called by *egterg: h_psi : 81.59s CPU 83.43s WALL ( 2876 calls) s_psi : 4.83s CPU 4.82s WALL ( 2876 calls) g_psi : 0.21s CPU 0.21s WALL ( 2316 calls) cdiaghg : 26.47s CPU 25.58s WALL ( 2796 calls) cegterg:over : 6.05s CPU 5.83s WALL ( 2316 calls) cegterg:upda : 2.77s CPU 3.73s WALL ( 2316 calls) cegterg:last : 1.18s CPU 1.37s WALL ( 525 calls) Called by h_psi: h_psi:vloc : 74.33s CPU 75.24s WALL ( 2876 calls) h_psi:vnl : 7.15s CPU 8.00s WALL ( 2876 calls) add_vuspsi : 3.21s CPU 3.79s WALL ( 2876 calls) General routines calbec : 5.22s CPU 5.43s WALL ( 3396 calls) fft : 0.31s CPU 0.41s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 85.69s CPU 83.73s WALL ( 416372 calls) interpolate : 0.12s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 76.11s CPU 56.57s WALL ( 416873 calls) PWSCF : 2m37.08s CPU 2m41.81s WALL This run was terminated on: 16:10:47 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=