Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 24 7 2403 1155 174 Max 40 25 9 2414 1178 183 Sum 2859 1765 507 173469 84077 12895 bravais-lattice index = 14 lattice parameter (alat) = 8.4716 a.u. unit-cell volume = 1760.7508 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.471642 celldm(2)= 1.543163 celldm(3)= 1.974124 celldm(4)= 0.310345 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 1.543163 0.000000 ) a(3) = ( 0.000000 0.612659 1.876650 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.648020 -0.211555 ) b(3) = ( 0.000000 0.000000 0.532864 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Br read from file: /users/gautes/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. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1776214), wk = 0.0277778 k( 3) = ( 0.0000000 0.1620049 -0.0528888), wk = 0.0277778 k( 4) = ( 0.0000000 0.1620049 0.1247327), wk = 0.0277778 k( 5) = ( 0.0000000 0.1620049 -0.2305102), wk = 0.0277778 k( 6) = ( 0.0000000 -0.3240098 0.1057776), wk = 0.0138889 k( 7) = ( 0.0000000 -0.3240098 0.2833990), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.1776214), wk = 0.0555556 k( 10) = ( 0.1666667 0.1620049 -0.0528888), wk = 0.0555556 k( 11) = ( 0.1666667 0.1620049 0.1247327), wk = 0.0555556 k( 12) = ( 0.1666667 0.1620049 -0.2305102), wk = 0.0555556 k( 13) = ( 0.1666667 -0.3240098 0.1057776), wk = 0.0277778 k( 14) = ( 0.1666667 -0.3240098 0.2833990), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 -0.0000000 0.1776214), wk = 0.0555556 k( 17) = ( 0.3333333 0.1620049 -0.0528888), wk = 0.0555556 k( 18) = ( 0.3333333 0.1620049 0.1247327), wk = 0.0555556 k( 19) = ( 0.3333333 0.1620049 -0.2305102), wk = 0.0555556 k( 20) = ( 0.3333333 -0.3240098 0.1057776), wk = 0.0277778 k( 21) = ( 0.3333333 -0.3240098 0.2833990), wk = 0.0555556 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.1776214), wk = 0.0277778 k( 24) = ( -0.5000000 0.1620049 -0.0528888), wk = 0.0277778 k( 25) = ( -0.5000000 0.1620049 0.1247327), wk = 0.0277778 k( 26) = ( -0.5000000 0.1620049 -0.2305102), wk = 0.0277778 k( 27) = ( -0.5000000 -0.3240098 0.1057776), wk = 0.0138889 k( 28) = ( -0.5000000 -0.3240098 0.2833990), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 18) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 20) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 25) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 26) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 27) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 28) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 173469 G-vectors FFT dimensions: ( 50, 75, 96) Smooth grid: 84077 G-vectors FFT dimensions: ( 40, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 300, 76) NL pseudopotentials 0.45 Mb ( 150, 196) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2410) G-vector shells 0.02 Mb ( 2365) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 300, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.45 Mb ( 196, 2, 76) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.90854, renormalised to 64.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 18.3 secs total energy = -363.30270168 Ry Harris-Foulkes estimate = -364.77529129 Ry estimated scf accuracy < 1.89956626 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 4.5 total cpu time spent up to now is 29.1 secs total energy = -363.21375360 Ry Harris-Foulkes estimate = -364.99098007 Ry estimated scf accuracy < 4.17355686 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 3.9 total cpu time spent up to now is 38.8 secs total energy = -364.19666679 Ry Harris-Foulkes estimate = -364.24342673 Ry estimated scf accuracy < 0.14000565 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 3.2 total cpu time spent up to now is 46.7 secs total energy = -364.18950603 Ry Harris-Foulkes estimate = -364.20690832 Ry estimated scf accuracy < 0.03352883 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 5.0 total cpu time spent up to now is 56.9 secs total energy = -364.20101210 Ry Harris-Foulkes estimate = -364.20405406 Ry estimated scf accuracy < 0.00731124 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.5 total cpu time spent up to now is 65.4 secs total energy = -364.20208193 Ry Harris-Foulkes estimate = -364.20214319 Ry estimated scf accuracy < 0.00013879 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 4.5 total cpu time spent up to now is 76.1 secs total energy = -364.20212021 Ry Harris-Foulkes estimate = -364.20212338 Ry estimated scf accuracy < 0.00001004 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 84.5 secs total energy = -364.20212209 Ry Harris-Foulkes estimate = -364.20212234 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.9 total cpu time spent up to now is 93.8 secs total energy = -364.20212242 Ry Harris-Foulkes estimate = -364.20212246 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 102.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10497 PWs) bands (ev): -22.5311 -22.5311 -22.5147 -22.5147 -22.3669 -22.3669 -22.3244 -22.3244 -15.2612 -15.2612 -15.2459 -15.2459 -10.5195 -10.5195 -10.5072 -10.5072 -7.3052 -7.3052 -7.2075 -7.2075 -7.1842 -7.1842 -6.9828 -6.9828 -6.5169 -6.5169 -6.4219 -6.4219 -6.3881 -6.3881 -6.2825 -6.2825 -6.2727 -6.2727 -6.1991 -6.1991 -6.1121 -6.1121 -6.0524 -6.0524 -1.4739 -1.4739 -1.3425 -1.3425 0.8903 0.8903 1.0241 1.0241 1.3416 1.3416 1.3961 1.3961 1.6434 1.6434 1.7359 1.7359 2.2637 2.2637 2.2737 2.2737 2.3198 2.3198 2.3852 2.3852 6.0563 6.0563 7.7531 7.7531 8.4715 8.4715 8.7015 8.7015 8.9257 8.9257 9.3370 9.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776 ( 10528 PWs) bands (ev): -22.5285 -22.5285 -22.5172 -22.5172 -22.3670 -22.3670 -22.3244 -22.3244 -15.2608 -15.2608 -15.2462 -15.2462 -10.5154 -10.5154 -10.5091 -10.5091 -7.3080 -7.3080 -7.2233 -7.2233 -7.1783 -7.1783 -6.9860 -6.9860 -6.5133 -6.5133 -6.4462 -6.4462 -6.3720 -6.3720 -6.3336 -6.3336 -6.2307 -6.2307 -6.1873 -6.1873 -6.0976 -6.0976 -6.0484 -6.0484 -1.4770 -1.4770 -1.3472 -1.3472 0.9564 0.9564 1.0267 1.0267 1.3565 1.3565 1.4027 1.4027 1.6908 1.6908 1.7393 1.7393 2.1670 2.1670 2.2161 2.2161 2.2798 2.2798 2.3317 2.3317 6.5939 6.5939 7.6882 7.6882 8.1532 8.1532 8.5020 8.5020 8.9838 8.9838 9.4591 9.4591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1620-0.0529 ( 10541 PWs) bands (ev): -22.5286 -22.5286 -22.5170 -22.5170 -22.3628 -22.3628 -22.3286 -22.3286 -15.2609 -15.2609 -15.2468 -15.2468 -10.5271 -10.5271 -10.5157 -10.5157 -7.2762 -7.2762 -7.2250 -7.2250 -7.1466 -7.1466 -6.9994 -6.9994 -6.4805 -6.4805 -6.4310 -6.4310 -6.3640 -6.3640 -6.2907 -6.2907 -6.2597 -6.2597 -6.1917 -6.1917 -6.1224 -6.1224 -6.0798 -6.0798 -1.4952 -1.4952 -1.3526 -1.3526 0.8708 0.8708 0.9773 0.9773 1.2830 1.2830 1.3272 1.3272 1.6309 1.6309 1.7315 1.7315 2.2534 2.2534 2.2684 2.2684 2.3249 2.3249 2.3923 2.3923 6.5228 6.5228 7.8871 7.8871 8.3087 8.3087 8.6463 8.6463 8.7712 8.7712 9.1294 9.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1620 0.1247 ( 10542 PWs) bands (ev): -22.5281 -22.5281 -22.5173 -22.5173 -22.3630 -22.3630 -22.3287 -22.3287 -15.2611 -15.2611 -15.2466 -15.2466 -10.5243 -10.5243 -10.5168 -10.5168 -7.2846 -7.2846 -7.2158 -7.2158 -7.1578 -7.1578 -6.9982 -6.9982 -6.4901 -6.4901 -6.4177 -6.4177 -6.3788 -6.3788 -6.3060 -6.3060 -6.2421 -6.2421 -6.1866 -6.1866 -6.1234 -6.1234 -6.0687 -6.0687 -1.4903 -1.4903 -1.3526 -1.3526 0.9076 0.9076 0.9827 0.9827 1.2773 1.2773 1.3596 1.3596 1.6772 1.6772 1.7287 1.7287 2.1976 2.1976 2.2300 2.2300 2.2875 2.2875 2.3292 2.3292 6.7226 6.7226 8.0162 8.0162 8.3686 8.3686 8.6017 8.6018 8.8261 8.8261 9.2632 9.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1620-0.2305 ( 10530 PWs) bands (ev): -22.5256 -22.5256 -22.5200 -22.5200 -22.3629 -22.3629 -22.3287 -22.3287 -15.2607 -15.2607 -15.2470 -15.2470 -10.5224 -10.5224 -10.5184 -10.5184 -7.2887 -7.2887 -7.2190 -7.2190 -7.1528 -7.1528 -7.0003 -7.0003 -6.4936 -6.4936 -6.4252 -6.4252 -6.3561 -6.3561 -6.3299 -6.3299 -6.2269 -6.2269 -6.1899 -6.1899 -6.1138 -6.1138 -6.0707 -6.0707 -1.4960 -1.4960 -1.3556 -1.3556 0.9146 0.9146 0.9738 0.9738 1.2803 1.2803 1.3750 1.3750 1.6815 1.6815 1.7358 1.7358 2.1500 2.1500 2.2440 2.2440 2.2678 2.2678 2.3429 2.3429 7.2408 7.2408 7.5746 7.5746 8.2800 8.2800 8.3883 8.3883 8.7447 8.7447 9.2404 9.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3240 0.1058 ( 10522 PWs) bands (ev): -22.5236 -22.5236 -22.5219 -22.5219 -22.3572 -22.3572 -22.3343 -22.3343 -15.2606 -15.2606 -15.2478 -15.2478 -10.5341 -10.5341 -10.5248 -10.5248 -7.2509 -7.2509 -7.2277 -7.2277 -7.1134 -7.1134 -7.0235 -7.0235 -6.4522 -6.4522 -6.4149 -6.4149 -6.3411 -6.3411 -6.3049 -6.3049 -6.2438 -6.2438 -6.1772 -6.1772 -6.1575 -6.1575 -6.1012 -6.1012 -1.5132 -1.5132 -1.3641 -1.3641 0.8606 0.8606 0.8610 0.8610 1.2521 1.2521 1.2972 1.2972 1.6238 1.6238 1.7302 1.7302 2.2469 2.2469 2.2571 2.2571 2.3311 2.3311 2.3984 2.3984 7.3071 7.3071 7.7787 7.7787 8.1546 8.1546 8.2596 8.2596 8.8928 8.8928 8.9105 8.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3240 0.2834 ( 10528 PWs) bands (ev): -22.5248 -22.5248 -22.5204 -22.5204 -22.3574 -22.3574 -22.3344 -22.3344 -15.2609 -15.2609 -15.2474 -15.2474 -10.5318 -10.5318 -10.5254 -10.5254 -7.2504 -7.2504 -7.2312 -7.2312 -7.1216 -7.1216 -7.0196 -7.0196 -6.4524 -6.4524 -6.4241 -6.4241 -6.3479 -6.3479 -6.3044 -6.3044 -6.2267 -6.2267 -6.1860 -6.1860 -6.1617 -6.1617 -6.0857 -6.0857 -1.5072 -1.5072 -1.3630 -1.3630 0.8693 0.8693 0.8976 0.8976 1.2503 1.2503 1.3191 1.3191 1.6701 1.6701 1.7261 1.7261 2.1759 2.1759 2.2540 2.2540 2.2768 2.2768 2.3423 2.3423 7.4080 7.4080 8.0537 8.0537 8.2808 8.2808 8.4502 8.4502 8.7604 8.7604 8.9258 8.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000-0.0000 ( 10523 PWs) bands (ev): -22.5275 -22.5275 -22.5134 -22.5134 -22.3620 -22.3620 -22.3250 -22.3250 -15.2641 -15.2641 -15.2509 -15.2509 -10.5081 -10.5081 -10.4962 -10.4962 -7.3003 -7.3003 -7.2287 -7.2287 -7.1886 -7.1886 -7.0012 -7.0012 -6.5065 -6.5065 -6.4344 -6.4344 -6.4091 -6.4091 -6.3103 -6.3103 -6.2906 -6.2906 -6.2056 -6.2056 -6.1237 -6.1237 -6.0775 -6.0775 -1.4672 -1.4672 -1.3481 -1.3481 0.9469 0.9469 1.0278 1.0278 1.3620 1.3620 1.4170 1.4170 1.5513 1.5513 1.5917 1.5917 2.2535 2.2535 2.2854 2.2854 2.2962 2.2962 2.3094 2.3094 6.5174 6.5174 8.1560 8.1560 8.3901 8.3901 8.6731 8.6731 8.7264 8.7264 8.9701 8.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000 0.1776 ( 10544 PWs) bands (ev): -22.5253 -22.5253 -22.5155 -22.5155 -22.3620 -22.3620 -22.3250 -22.3250 -15.2638 -15.2638 -15.2512 -15.2512 -10.5042 -10.5042 -10.4982 -10.4982 -7.3106 -7.3106 -7.2263 -7.2263 -7.1880 -7.1880 -7.0061 -7.0061 -6.5217 -6.5217 -6.4460 -6.4460 -6.3903 -6.3903 -6.3423 -6.3423 -6.2569 -6.2569 -6.1937 -6.1937 -6.1186 -6.1186 -6.0753 -6.0753 -1.4648 -1.4648 -1.3542 -1.3542 0.9695 0.9695 1.0136 1.0136 1.3664 1.3664 1.4005 1.4005 1.5581 1.5581 1.5834 1.5834 2.2138 2.2138 2.2630 2.2630 2.3122 2.3122 2.3339 2.3339 6.9266 6.9266 7.8973 7.8973 8.3088 8.3088 8.5850 8.5850 8.8670 8.8670 9.2229 9.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1620-0.0529 ( 10509 PWs) bands (ev): -22.5253 -22.5253 -22.5154 -22.5154 -22.3584 -22.3584 -22.3286 -22.3286 -15.2639 -15.2639 -15.2517 -15.2517 -10.5158 -10.5158 -10.5048 -10.5048 -7.2800 -7.2800 -7.2349 -7.2349 -7.1593 -7.1593 -7.0152 -7.0152 -6.4834 -6.4834 -6.4314 -6.4314 -6.3864 -6.3864 -6.3203 -6.3203 -6.2713 -6.2713 -6.2090 -6.2090 -6.1384 -6.1384 -6.0852 -6.0852 -1.4855 -1.4855 -1.3627 -1.3627 0.9071 0.9071 0.9911 0.9911 1.2974 1.2974 1.3553 1.3553 1.5415 1.5415 1.5842 1.5842 2.2537 2.2537 2.2843 2.2843 2.3067 2.3067 2.3232 2.3232 6.9406 6.9406 8.2170 8.2170 8.3508 8.3508 8.6354 8.6354 8.8139 8.8139 9.1211 9.1212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1620 0.1247 ( 10515 PWs) bands (ev): -22.5249 -22.5249 -22.5156 -22.5156 -22.3585 -22.3585 -22.3287 -22.3287 -15.2641 -15.2641 -15.2516 -15.2516 -10.5129 -10.5129 -10.5060 -10.5060 -7.2868 -7.2868 -7.2299 -7.2299 -7.1651 -7.1651 -7.0171 -7.0171 -6.4981 -6.4981 -6.4242 -6.4242 -6.3968 -6.3968 -6.3182 -6.3182 -6.2662 -6.2662 -6.1915 -6.1915 -6.1400 -6.1400 -6.0822 -6.0822 -1.4852 -1.4852 -1.3597 -1.3597 0.9110 0.9110 0.9864 0.9864 1.2899 1.2899 1.3659 1.3659 1.5410 1.5410 1.5740 1.5740 2.2489 2.2489 2.2556 2.2556 2.3203 2.3203 2.3368 2.3368 7.0559 7.0559 8.2994 8.2994 8.3942 8.3942 8.6199 8.6199 8.8735 8.8735 9.1875 9.1875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1620-0.2305 ( 10520 PWs) bands (ev): -22.5228 -22.5228 -22.5178 -22.5178 -22.3585 -22.3585 -22.3287 -22.3287 -15.2638 -15.2638 -15.2519 -15.2519 -10.5116 -10.5116 -10.5072 -10.5072 -7.2968 -7.2968 -7.2222 -7.2222 -7.1624 -7.1624 -7.0192 -7.0192 -6.5092 -6.5092 -6.4223 -6.4223 -6.3756 -6.3756 -6.3394 -6.3394 -6.2499 -6.2499 -6.1972 -6.1972 -6.1388 -6.1388 -6.0818 -6.0818 -1.4831 -1.4831 -1.3666 -1.3666 0.9270 0.9270 0.9702 0.9702 1.2849 1.2849 1.3676 1.3676 1.5424 1.5424 1.5829 1.5829 2.2150 2.2150 2.2886 2.2886 2.3068 2.3068 2.3372 2.3372 7.5193 7.5193 7.7861 7.7861 8.4060 8.4060 8.5345 8.5345 8.9536 8.9536 9.1553 9.1553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3240 0.1058 ( 10510 PWs) bands (ev): -22.5210 -22.5210 -22.5196 -22.5196 -22.3535 -22.3535 -22.3336 -22.3336 -15.2638 -15.2638 -15.2526 -15.2526 -10.5229 -10.5229 -10.5138 -10.5138 -7.2663 -7.2663 -7.2299 -7.2299 -7.1296 -7.1296 -7.0351 -7.0351 -6.4707 -6.4707 -6.4028 -6.4028 -6.3708 -6.3708 -6.3281 -6.3281 -6.2466 -6.2466 -6.2249 -6.2249 -6.1518 -6.1518 -6.0966 -6.0966 -1.5004 -1.5004 -1.3795 -1.3795 0.8684 0.8684 0.9043 0.9043 1.2652 1.2652 1.3163 1.3163 1.5354 1.5354 1.5824 1.5824 2.2441 2.2441 2.2908 2.2908 2.3165 2.3165 2.3324 2.3324 7.5998 7.5998 8.0944 8.0944 8.5112 8.5112 8.5422 8.5422 8.9424 8.9424 8.9549 8.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3240 0.2834 ( 10514 PWs) bands (ev): -22.5221 -22.5221 -22.5183 -22.5183 -22.3537 -22.3537 -22.3336 -22.3336 -15.2640 -15.2640 -15.2523 -15.2523 -10.5205 -10.5205 -10.5147 -10.5147 -7.2651 -7.2651 -7.2349 -7.2349 -7.1344 -7.1344 -7.0355 -7.0355 -6.4771 -6.4771 -6.4152 -6.4152 -6.3736 -6.3736 -6.3205 -6.3205 -6.2398 -6.2398 -6.2135 -6.2135 -6.1511 -6.1511 -6.0944 -6.0944 -1.5017 -1.5017 -1.3735 -1.3735 0.8712 0.8712 0.9116 0.9116 1.2584 1.2584 1.3138 1.3138 1.5323 1.5323 1.5741 1.5741 2.2391 2.2391 2.2864 2.2864 2.3130 2.3130 2.3428 2.3428 7.6662 7.6662 8.2544 8.2544 8.4594 8.4594 8.7262 8.7262 8.8579 8.8580 8.9573 8.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000-0.0000 ( 10503 PWs) bands (ev): -22.5195 -22.5195 -22.5115 -22.5115 -22.3498 -22.3498 -22.3283 -22.3283 -15.2693 -15.2693 -15.2617 -15.2617 -10.4833 -10.4833 -10.4750 -10.4750 -7.3087 -7.3087 -7.2788 -7.2788 -7.1681 -7.1681 -7.0482 -7.0482 -6.5151 -6.5151 -6.4698 -6.4698 -6.4247 -6.4247 -6.3625 -6.3625 -6.3135 -6.3135 -6.2091 -6.2091 -6.1584 -6.1584 -6.1122 -6.1122 -1.4453 -1.4453 -1.3699 -1.3699 0.9494 0.9494 0.9590 0.9590 1.3020 1.3020 1.3436 1.3436 1.4594 1.4594 1.4742 1.4742 2.2321 2.2321 2.3201 2.3201 2.3354 2.3354 2.3671 2.3671 7.5058 7.5058 8.0777 8.0777 8.1171 8.1171 8.6525 8.6525 8.7370 8.7370 8.9212 8.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000 0.1776 ( 10514 PWs) bands (ev): -22.5182 -22.5182 -22.5125 -22.5125 -22.3499 -22.3499 -22.3284 -22.3284 -15.2692 -15.2692 -15.2619 -15.2619 -10.4810 -10.4810 -10.4768 -10.4768 -7.3139 -7.3139 -7.2597 -7.2597 -7.1713 -7.1713 -7.0571 -7.0571 -6.5181 -6.5181 -6.4444 -6.4444 -6.4341 -6.4341 -6.3676 -6.3676 -6.3005 -6.3005 -6.2149 -6.2149 -6.1626 -6.1626 -6.1307 -6.1307 -1.4379 -1.4379 -1.3756 -1.3756 0.9501 0.9501 0.9607 0.9607 1.2988 1.2988 1.3349 1.3349 1.4494 1.4494 1.4821 1.4821 2.2682 2.2682 2.3150 2.3150 2.3311 2.3311 2.3765 2.3765 7.6850 7.6850 8.0528 8.0528 8.1628 8.1628 8.3864 8.3864 8.9618 8.9618 9.2656 9.2656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1620-0.0529 ( 10501 PWs) bands (ev): -22.5182 -22.5182 -22.5126 -22.5126 -22.3477 -22.3477 -22.3304 -22.3304 -15.2694 -15.2694 -15.2623 -15.2623 -10.4913 -10.4913 -10.4835 -10.4835 -7.3030 -7.3030 -7.2703 -7.2703 -7.1521 -7.1521 -7.0553 -7.0553 -6.5105 -6.5105 -6.4504 -6.4504 -6.4108 -6.4108 -6.3725 -6.3725 -6.2982 -6.2982 -6.2273 -6.2273 -6.1508 -6.1508 -6.1006 -6.1006 -1.4616 -1.4616 -1.3907 -1.3907 0.8877 0.8877 0.9414 0.9414 1.2606 1.2606 1.3288 1.3288 1.4049 1.4049 1.4440 1.4440 2.2581 2.2581 2.3272 2.3272 2.3466 2.3466 2.3663 2.3663 7.7815 7.7815 8.0461 8.0461 8.1772 8.1772 8.8101 8.8101 9.0529 9.0529 9.1479 9.1479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1620 0.1247 ( 10501 PWs) bands (ev): -22.5180 -22.5180 -22.5127 -22.5127 -22.3478 -22.3478 -22.3305 -22.3305 -15.2695 -15.2695 -15.2623 -15.2623 -10.4894 -10.4894 -10.4850 -10.4850 -7.2961 -7.2961 -7.2637 -7.2637 -7.1596 -7.1596 -7.0645 -7.0645 -6.5052 -6.5052 -6.4519 -6.4519 -6.4145 -6.4145 -6.3549 -6.3549 -6.2930 -6.2930 -6.2290 -6.2290 -6.1579 -6.1579 -6.1161 -6.1161 -1.4665 -1.4665 -1.3865 -1.3865 0.9040 0.9040 0.9532 0.9532 1.2654 1.2654 1.3246 1.3246 1.3764 1.3764 1.4370 1.4370 2.2767 2.2767 2.3347 2.3347 2.3529 2.3529 2.3682 2.3682 7.8298 7.8298 8.2408 8.2408 8.2947 8.2947 8.3895 8.3895 8.8968 8.8968 9.2792 9.2792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1620-0.2305 ( 10519 PWs) bands (ev): -22.5168 -22.5168 -22.5138 -22.5138 -22.3478 -22.3478 -22.3305 -22.3305 -15.2693 -15.2693 -15.2625 -15.2625 -10.4890 -10.4890 -10.4854 -10.4854 -7.3069 -7.3069 -7.2518 -7.2518 -7.1562 -7.1562 -7.0655 -7.0655 -6.5106 -6.5106 -6.4371 -6.4371 -6.4092 -6.4092 -6.3734 -6.3734 -6.2890 -6.2890 -6.2340 -6.2340 -6.1592 -6.1592 -6.1145 -6.1145 -1.4566 -1.4566 -1.3950 -1.3950 0.9012 0.9012 0.9427 0.9427 1.2620 1.2620 1.3166 1.3166 1.3849 1.3849 1.4497 1.4497 2.2978 2.2978 2.3097 2.3097 2.3503 2.3503 2.3753 2.3753 7.9539 7.9539 8.1923 8.1923 8.2618 8.2618 8.6272 8.6272 8.8989 8.8989 9.2686 9.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3240 0.1058 ( 10532 PWs) bands (ev): -22.5157 -22.5157 -22.5150 -22.5150 -22.3449 -22.3449 -22.3332 -22.3332 -15.2696 -15.2696 -15.2630 -15.2630 -10.4989 -10.4989 -10.4924 -10.4924 -7.2965 -7.2965 -7.2640 -7.2640 -7.1331 -7.1331 -7.0650 -7.0650 -6.4987 -6.4987 -6.4471 -6.4471 -6.3905 -6.3905 -6.3782 -6.3782 -6.2761 -6.2761 -6.2512 -6.2512 -6.1367 -6.1367 -6.0974 -6.0974 -1.4748 -1.4748 -1.4151 -1.4151 0.8408 0.8408 0.8931 0.8931 1.2195 1.2195 1.3054 1.3054 1.3740 1.3740 1.4268 1.4268 2.2834 2.2834 2.3234 2.3234 2.3614 2.3614 2.3643 2.3643 7.9635 7.9635 8.2507 8.2507 8.7576 8.7576 8.9144 8.9144 9.0662 9.0662 9.0902 9.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3240 0.2834 ( 10516 PWs) bands (ev): -22.5163 -22.5163 -22.5142 -22.5142 -22.3450 -22.3450 -22.3333 -22.3333 -15.2697 -15.2697 -15.2628 -15.2628 -10.4972 -10.4972 -10.4935 -10.4935 -7.2870 -7.2870 -7.2592 -7.2592 -7.1422 -7.1422 -7.0749 -7.0749 -6.4931 -6.4931 -6.4473 -6.4473 -6.3925 -6.3925 -6.3616 -6.3616 -6.2718 -6.2718 -6.2538 -6.2538 -6.1418 -6.1418 -6.1134 -6.1134 -1.4844 -1.4844 -1.4060 -1.4060 0.8677 0.8677 0.8968 0.8968 1.2258 1.2258 1.2977 1.2977 1.3510 1.3510 1.4134 1.4134 2.2981 2.2981 2.3360 2.3360 2.3609 2.3609 2.3726 2.3726 8.0808 8.0808 8.3625 8.3625 8.5746 8.5746 8.6215 8.6215 8.9918 8.9918 9.0236 9.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.0000 ( 10508 PWs) bands (ev): -22.5130 -22.5130 -22.5130 -22.5130 -22.3369 -22.3369 -22.3369 -22.3369 -15.2696 -15.2696 -15.2696 -15.2696 -10.4672 -10.4672 -10.4672 -10.4672 -7.3144 -7.3144 -7.3144 -7.3144 -7.1103 -7.1103 -7.1103 -7.1103 -6.5208 -6.5208 -6.5208 -6.5208 -6.3961 -6.3961 -6.3961 -6.3961 -6.2732 -6.2732 -6.2732 -6.2732 -6.1408 -6.1408 -6.1408 -6.1408 -1.4080 -1.4080 -1.4080 -1.4080 0.8696 0.8696 0.8696 0.8696 1.2767 1.2767 1.2767 1.2767 1.4792 1.4792 1.4792 1.4792 2.3005 2.3005 2.3005 2.3005 2.3996 2.3996 2.3996 2.3996 7.9091 7.9091 7.9091 7.9091 8.4888 8.4888 8.4888 8.4888 8.6332 8.6332 8.6332 8.6332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.1776 ( 10462 PWs) bands (ev): -22.5129 -22.5129 -22.5129 -22.5129 -22.3369 -22.3369 -22.3369 -22.3369 -15.2696 -15.2696 -15.2696 -15.2696 -10.4677 -10.4677 -10.4677 -10.4677 -7.3002 -7.3002 -7.2979 -7.2979 -7.1209 -7.1209 -7.1184 -7.1184 -6.4967 -6.4967 -6.4826 -6.4826 -6.4208 -6.4208 -6.4001 -6.4001 -6.2758 -6.2758 -6.2742 -6.2742 -6.1720 -6.1720 -6.1633 -6.1633 -1.4066 -1.4066 -1.4064 -1.4064 0.8970 0.8970 0.8976 0.8976 1.2853 1.2853 1.2927 1.2927 1.4763 1.4763 1.4830 1.4830 2.2692 2.2692 2.2696 2.2696 2.3951 2.3951 2.3953 2.3953 7.9247 7.9247 7.9252 7.9252 8.4221 8.4221 8.4253 8.4253 8.9282 8.9282 8.9291 8.9291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1620-0.0529 ( 10482 PWs) bands (ev): -22.5129 -22.5129 -22.5129 -22.5129 -22.3368 -22.3368 -22.3368 -22.3368 -15.2700 -15.2700 -15.2700 -15.2700 -10.4758 -10.4758 -10.4753 -10.4753 -7.3164 -7.3164 -7.2999 -7.2999 -7.1074 -7.1074 -7.1058 -7.1058 -6.5298 -6.5298 -6.4881 -6.4881 -6.4039 -6.4039 -6.3917 -6.3917 -6.2781 -6.2781 -6.2672 -6.2672 -6.1272 -6.1272 -6.1258 -6.1258 -1.4296 -1.4296 -1.4263 -1.4263 0.8263 0.8263 0.8485 0.8485 1.2367 1.2367 1.2682 1.2682 1.4012 1.4012 1.4525 1.4525 2.3205 2.3205 2.3230 2.3230 2.4005 2.4005 2.4042 2.4042 7.8870 7.8870 7.8902 7.8902 8.6555 8.6555 8.6556 8.6556 9.0097 9.0097 9.0144 9.0144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1620 0.1247 ( 10482 PWs) bands (ev): -22.5129 -22.5129 -22.5129 -22.5129 -22.3369 -22.3369 -22.3369 -22.3369 -15.2700 -15.2700 -15.2699 -15.2699 -10.4762 -10.4762 -10.4757 -10.4757 -7.3004 -7.3004 -7.2856 -7.2856 -7.1201 -7.1201 -7.1198 -7.1198 -6.5134 -6.5134 -6.4686 -6.4686 -6.4007 -6.4007 -6.3824 -6.3824 -6.2879 -6.2879 -6.2749 -6.2749 -6.1500 -6.1500 -6.1465 -6.1465 -1.4314 -1.4314 -1.4276 -1.4276 0.8708 0.8708 0.8951 0.8951 1.2452 1.2452 1.2893 1.2893 1.3727 1.3727 1.4386 1.4386 2.2870 2.2870 2.2916 2.2916 2.4005 2.4005 2.4025 2.4025 8.0912 8.0912 8.0994 8.0994 8.4558 8.4558 8.4587 8.4587 8.7946 8.7946 8.8012 8.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1620-0.2305 ( 10494 PWs) bands (ev): -22.5129 -22.5129 -22.5129 -22.5129 -22.3369 -22.3369 -22.3369 -22.3369 -15.2700 -15.2700 -15.2699 -15.2699 -10.4763 -10.4763 -10.4758 -10.4758 -7.3001 -7.3001 -7.2840 -7.2840 -7.1190 -7.1190 -7.1170 -7.1170 -6.4892 -6.4892 -6.4651 -6.4651 -6.4133 -6.4133 -6.4117 -6.4117 -6.2821 -6.2821 -6.2727 -6.2727 -6.1583 -6.1583 -6.1394 -6.1394 -1.4295 -1.4295 -1.4257 -1.4257 0.8578 0.8578 0.8851 0.8851 1.2604 1.2604 1.2670 1.2670 1.4041 1.4041 1.4362 1.4362 2.2900 2.2900 2.2954 2.2954 2.3973 2.3973 2.3978 2.3978 8.0267 8.0267 8.0330 8.0330 8.5466 8.5466 8.5498 8.5498 9.0988 9.0988 9.1117 9.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3240 0.1058 ( 10508 PWs) bands (ev): -22.5129 -22.5129 -22.5129 -22.5129 -22.3368 -22.3368 -22.3368 -22.3368 -15.2704 -15.2704 -15.2704 -15.2704 -10.4839 -10.4839 -10.4839 -10.4839 -7.3026 -7.3026 -7.3026 -7.3026 -7.1027 -7.1027 -7.1027 -7.1027 -6.5022 -6.5022 -6.5022 -6.5022 -6.3955 -6.3955 -6.3955 -6.3955 -6.2703 -6.2703 -6.2703 -6.2703 -6.1120 -6.1120 -6.1120 -6.1120 -1.4486 -1.4486 -1.4486 -1.4486 0.8031 0.8031 0.8031 0.8031 1.2189 1.2189 1.2189 1.2189 1.3913 1.3913 1.3913 1.3913 2.3418 2.3418 2.3418 2.3418 2.4014 2.4014 2.4014 2.4014 8.0272 8.0272 8.0272 8.0272 8.9417 8.9417 8.9417 8.9417 9.2357 9.2357 9.2357 9.2357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3240 0.2834 ( 10520 PWs) bands (ev): -22.5128 -22.5128 -22.5128 -22.5128 -22.3369 -22.3369 -22.3369 -22.3369 -15.2703 -15.2703 -15.2703 -15.2703 -10.4842 -10.4842 -10.4842 -10.4842 -7.2875 -7.2875 -7.2864 -7.2864 -7.1179 -7.1179 -7.1175 -7.1175 -6.4943 -6.4943 -6.4739 -6.4739 -6.3957 -6.3957 -6.3795 -6.3795 -6.2895 -6.2895 -6.2734 -6.2734 -6.1381 -6.1381 -6.1254 -6.1254 -1.4505 -1.4505 -1.4501 -1.4501 0.8469 0.8469 0.8473 0.8473 1.2197 1.2197 1.2355 1.2355 1.3695 1.3695 1.3843 1.3843 2.3077 2.3077 2.3088 2.3088 2.4025 2.4025 2.4042 2.4042 8.1416 8.1416 8.1425 8.1425 8.7526 8.7526 8.7574 8.7574 8.9784 8.9784 8.9813 8.9813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.4807 ev ! total energy = -364.20212244 Ry Harris-Foulkes estimate = -364.20212244 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.97520332 Ry hartree contribution = 80.17614857 Ry xc contribution = -111.91514958 Ry ewald contribution = -220.48791811 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2HBrO.save init_run : 3.54s CPU 3.69s WALL ( 1 calls) electrons : 93.21s CPU 94.46s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.11s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 80.21s CPU 81.26s WALL ( 10 calls) sum_band : 12.01s CPU 12.15s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 0.90s CPU 0.91s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 588 calls) cegterg : 78.12s CPU 79.02s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.39s WALL ( 280 calls) addusdens : 0.53s CPU 0.54s WALL ( 10 calls) Called by *egterg: h_psi : 53.18s CPU 54.01s WALL ( 1414 calls) s_psi : 2.14s CPU 2.12s WALL ( 1414 calls) g_psi : 0.06s CPU 0.07s WALL ( 1106 calls) cdiaghg : 18.74s CPU 18.81s WALL ( 1386 calls) cegterg:over : 2.53s CPU 2.50s WALL ( 1106 calls) cegterg:upda : 1.88s CPU 1.91s WALL ( 1106 calls) cegterg:last : 0.60s CPU 0.61s WALL ( 280 calls) cdiaghg:chol : 0.84s CPU 0.84s WALL ( 1386 calls) cdiaghg:inve : 0.50s CPU 0.54s WALL ( 1386 calls) cdiaghg:para : 1.14s CPU 1.06s WALL ( 2772 calls) Called by h_psi: h_psi:vloc : 48.10s CPU 48.81s WALL ( 1414 calls) h_psi:vnl : 4.97s CPU 5.10s WALL ( 1414 calls) add_vuspsi : 2.35s CPU 2.50s WALL ( 1414 calls) General routines calbec : 3.54s CPU 3.47s WALL ( 1694 calls) fft : 0.24s CPU 0.21s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 54.68s CPU 55.40s WALL ( 277480 calls) interpolate : 0.08s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 33.58s CPU 34.51s WALL ( 277889 calls) PWSCF : 1m43.17s CPU 1m49.33s WALL This run was terminated on: 4:26:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=