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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Br.rel-pbe-n-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 36 22 6 2123 1021 155 Max 37 23 7 2131 1042 164 Sum 2651 1629 469 153149 74249 11445 bravais-lattice index = 14 lattice parameter (alat) = 8.0729 a.u. unit-cell volume = 1555.1092 (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)= 8.072909 celldm(2)= 1.573970 celldm(3)= 1.976124 celldm(4)= 0.311340 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 1.573970 0.000000 ) a(3) = ( 0.000000 0.615246 1.877907 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.635336 -0.208151 ) b(3) = ( 0.000000 0.000000 0.532508 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) Br 7.00 79.90400 Br( 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 0.1775025), wk = 0.0277778 k( 3) = ( 0.0000000 0.1588340 -0.0520377), wk = 0.0277778 k( 4) = ( 0.0000000 0.1588340 0.1254648), wk = 0.0277778 k( 5) = ( 0.0000000 0.1588340 -0.2295403), wk = 0.0277778 k( 6) = ( 0.0000000 -0.3176681 0.1040754), wk = 0.0138889 k( 7) = ( 0.0000000 -0.3176681 0.2815780), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.1775025), wk = 0.0555556 k( 10) = ( 0.1666667 0.1588340 -0.0520377), wk = 0.0555556 k( 11) = ( 0.1666667 0.1588340 0.1254648), wk = 0.0555556 k( 12) = ( 0.1666667 0.1588340 -0.2295403), wk = 0.0555556 k( 13) = ( 0.1666667 -0.3176681 0.1040754), wk = 0.0277778 k( 14) = ( 0.1666667 -0.3176681 0.2815780), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( 0.3333333 -0.0000000 0.1775025), wk = 0.0555556 k( 17) = ( 0.3333333 0.1588340 -0.0520377), wk = 0.0555556 k( 18) = ( 0.3333333 0.1588340 0.1254648), wk = 0.0555556 k( 19) = ( 0.3333333 0.1588340 -0.2295403), wk = 0.0555556 k( 20) = ( 0.3333333 -0.3176681 0.1040754), wk = 0.0277778 k( 21) = ( 0.3333333 -0.3176681 0.2815780), wk = 0.0555556 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 23) = ( -0.5000000 0.0000000 0.1775025), wk = 0.0277778 k( 24) = ( -0.5000000 0.1588340 -0.0520377), wk = 0.0277778 k( 25) = ( -0.5000000 0.1588340 0.1254648), wk = 0.0277778 k( 26) = ( -0.5000000 0.1588340 -0.2295403), wk = 0.0277778 k( 27) = ( -0.5000000 -0.3176681 0.1040754), wk = 0.0138889 k( 28) = ( -0.5000000 -0.3176681 0.2815780), 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: 153149 G-vectors FFT dimensions: ( 48, 75, 96) Smooth grid: 74249 G-vectors FFT dimensions: ( 40, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 268, 76) NL pseudopotentials 0.40 Mb ( 134, 196) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2124) G-vector shells 0.02 Mb ( 2081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 268, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.45 Mb ( 196, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.92460, renormalised to 64.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 49.1 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 14.2 secs total energy = -361.85265061 Ry Harris-Foulkes estimate = -363.15074936 Ry estimated scf accuracy < 1.68340940 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 4.6 total cpu time spent up to now is 22.8 secs total energy = -361.78998464 Ry Harris-Foulkes estimate = -363.45523000 Ry estimated scf accuracy < 3.99880334 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 3.9 total cpu time spent up to now is 30.3 secs total energy = -362.68508420 Ry Harris-Foulkes estimate = -362.72061970 Ry estimated scf accuracy < 0.10337979 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 3.5 total cpu time spent up to now is 36.8 secs total energy = -362.68601425 Ry Harris-Foulkes estimate = -362.69512299 Ry estimated scf accuracy < 0.01879814 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 5.1 total cpu time spent up to now is 45.3 secs total energy = -362.69102689 Ry Harris-Foulkes estimate = -362.69263151 Ry estimated scf accuracy < 0.00385771 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 3.5 total cpu time spent up to now is 51.8 secs total energy = -362.69139168 Ry Harris-Foulkes estimate = -362.69151694 Ry estimated scf accuracy < 0.00026588 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 4.2 total cpu time spent up to now is 59.6 secs total energy = -362.69148013 Ry Harris-Foulkes estimate = -362.69148382 Ry estimated scf accuracy < 0.00001107 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 2.2 total cpu time spent up to now is 65.9 secs total energy = -362.69148198 Ry Harris-Foulkes estimate = -362.69148221 Ry estimated scf accuracy < 0.00000213 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 73.2 secs total energy = -362.69148259 Ry Harris-Foulkes estimate = -362.69148266 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 2.2 total cpu time spent up to now is 79.4 secs total energy = -362.69148261 Ry Harris-Foulkes estimate = -362.69148262 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 86.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev): -26.0950 -26.0950 -26.0865 -26.0865 -25.8015 -25.8015 -25.7708 -25.7708 -14.8441 -14.8441 -14.8335 -14.8335 -10.9401 -10.9401 -10.9233 -10.9233 -9.8214 -9.8214 -9.7392 -9.7392 -9.5651 -9.5651 -9.5203 -9.5203 -9.4877 -9.4877 -9.4489 -9.4489 -9.4220 -9.4220 -9.3897 -9.3897 -9.2752 -9.2752 -9.2037 -9.2037 -9.1449 -9.1449 -9.1170 -9.1170 -1.7110 -1.7110 -1.7011 -1.7011 0.4257 0.4257 0.6906 0.6906 0.8935 0.8935 1.0680 1.0680 1.4197 1.4197 1.4744 1.4744 1.9585 1.9585 1.9725 1.9725 2.0219 2.0219 2.1222 2.1222 5.8600 5.8600 7.8221 7.8221 8.3973 8.3974 8.7291 8.7291 8.8088 8.8089 9.4565 9.4565 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 0.1775 ( 9264 PWs) bands (ev): -26.0942 -26.0942 -26.0872 -26.0872 -25.8016 -25.8016 -25.7708 -25.7708 -14.8433 -14.8433 -14.8342 -14.8342 -10.9328 -10.9328 -10.9207 -10.9207 -9.8199 -9.8199 -9.7498 -9.7498 -9.5827 -9.5827 -9.5631 -9.5631 -9.4799 -9.4799 -9.4690 -9.4690 -9.4104 -9.4104 -9.3678 -9.3678 -9.2637 -9.2637 -9.1967 -9.1967 -9.1325 -9.1325 -9.1094 -9.1094 -1.7129 -1.7129 -1.7018 -1.7018 0.5290 0.5290 0.6700 0.6700 0.9194 0.9194 1.0547 1.0547 1.4428 1.4428 1.4790 1.4790 1.8472 1.8472 1.9277 1.9277 1.9922 1.9922 2.0681 2.0681 6.4013 6.4013 7.5533 7.5533 8.2520 8.2520 8.5595 8.5595 8.8064 8.8064 9.4425 9.4425 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 0.1588-0.0520 ( 9246 PWs) bands (ev): -26.0937 -26.0937 -26.0877 -26.0877 -25.7994 -25.7994 -25.7729 -25.7729 -14.8437 -14.8437 -14.8347 -14.8347 -10.9605 -10.9605 -10.9433 -10.9433 -9.7881 -9.7881 -9.7368 -9.7368 -9.5418 -9.5418 -9.5134 -9.5134 -9.4865 -9.4865 -9.4499 -9.4499 -9.4248 -9.4248 -9.3928 -9.3928 -9.2615 -9.2615 -9.1961 -9.1961 -9.1537 -9.1537 -9.1269 -9.1269 -1.7170 -1.7170 -1.7004 -1.7004 0.4293 0.4293 0.6133 0.6133 0.8748 0.8748 0.9827 0.9827 1.4075 1.4075 1.4803 1.4803 1.9405 1.9405 1.9801 1.9801 2.0437 2.0437 2.0999 2.0999 6.3402 6.3402 7.9504 7.9504 8.3259 8.3259 8.6019 8.6019 8.8035 8.8035 8.9754 8.9754 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 0.1588 0.1255 ( 9276 PWs) bands (ev): -26.0935 -26.0935 -26.0879 -26.0879 -25.7995 -25.7995 -25.7730 -25.7730 -14.8439 -14.8439 -14.8344 -14.8344 -10.9548 -10.9548 -10.9406 -10.9406 -9.7930 -9.7930 -9.7375 -9.7375 -9.5674 -9.5674 -9.5349 -9.5349 -9.4780 -9.4780 -9.4664 -9.4664 -9.4188 -9.4188 -9.3803 -9.3803 -9.2541 -9.2541 -9.1860 -9.1860 -9.1489 -9.1489 -9.1161 -9.1161 -1.7151 -1.7151 -1.7003 -1.7003 0.4853 0.4853 0.6006 0.6006 0.8837 0.8837 1.0409 1.0409 1.4495 1.4495 1.4684 1.4684 1.8764 1.8764 1.9089 1.9089 1.9839 1.9839 2.0650 2.0650 6.5488 6.5488 7.9753 7.9753 8.2272 8.2272 8.6771 8.6771 8.8870 8.8870 9.3085 9.3085 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 0.1588-0.2295 ( 9274 PWs) bands (ev): -26.0929 -26.0929 -26.0886 -26.0886 -25.7995 -25.7995 -25.7730 -25.7730 -14.8430 -14.8430 -14.8352 -14.8352 -10.9494 -10.9494 -10.9452 -10.9452 -9.7905 -9.7905 -9.7416 -9.7416 -9.5640 -9.5640 -9.5520 -9.5520 -9.4757 -9.4757 -9.4704 -9.4704 -9.4112 -9.4112 -9.3732 -9.3732 -9.2527 -9.2527 -9.1931 -9.1931 -9.1420 -9.1420 -9.1151 -9.1151 -1.7172 -1.7172 -1.7006 -1.7006 0.5260 0.5260 0.5673 0.5673 0.8958 0.8958 1.0082 1.0082 1.4332 1.4332 1.4865 1.4865 1.8340 1.8340 1.9547 1.9547 2.0029 2.0029 2.0425 2.0425 7.0230 7.0230 7.4409 7.4409 8.3271 8.3271 8.5104 8.5104 8.7523 8.7523 9.2463 9.2469 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 = 0.0000-0.3177 0.1041 ( 9266 PWs) bands (ev): -26.0910 -26.0910 -26.0904 -26.0904 -25.7969 -25.7969 -25.7755 -25.7755 -14.8430 -14.8430 -14.8362 -14.8362 -10.9742 -10.9742 -10.9683 -10.9683 -9.7494 -9.7494 -9.7428 -9.7428 -9.5081 -9.5081 -9.5029 -9.5029 -9.4863 -9.4863 -9.4650 -9.4650 -9.4262 -9.4262 -9.3950 -9.3950 -9.2462 -9.2462 -9.1828 -9.1828 -9.1695 -9.1695 -9.1371 -9.1371 -1.7202 -1.7202 -1.6995 -1.6995 0.4095 0.4095 0.5043 0.5043 0.9006 0.9006 0.9168 0.9168 1.4010 1.4010 1.4861 1.4861 1.9271 1.9271 1.9891 1.9891 2.0613 2.0613 2.0742 2.0742 7.1197 7.1197 7.7331 7.7331 8.1918 8.1918 8.3170 8.3170 8.7749 8.7749 8.9845 8.9845 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 = 0.0000-0.3177 0.2816 ( 9278 PWs) bands (ev): -26.0913 -26.0913 -26.0901 -26.0901 -25.7970 -25.7970 -25.7755 -25.7755 -14.8437 -14.8437 -14.8354 -14.8354 -10.9742 -10.9742 -10.9605 -10.9605 -9.7557 -9.7557 -9.7417 -9.7417 -9.5447 -9.5447 -9.5191 -9.5191 -9.4764 -9.4764 -9.4684 -9.4684 -9.4235 -9.4235 -9.3853 -9.3853 -9.2408 -9.2408 -9.1771 -9.1771 -9.1645 -9.1645 -9.1224 -9.1224 -1.7189 -1.7189 -1.6995 -1.6995 0.4637 0.4637 0.5163 0.5163 0.8667 0.8667 0.9915 0.9915 1.4345 1.4345 1.4821 1.4821 1.8511 1.8511 1.9482 1.9482 1.9925 1.9925 2.0414 2.0414 7.2607 7.2607 7.7961 7.7961 8.3106 8.3106 8.5507 8.5507 8.8665 8.8665 8.9478 8.9478 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 ( 9266 PWs) bands (ev): -26.0928 -26.0928 -26.0855 -26.0855 -25.7980 -25.7980 -25.7714 -25.7714 -14.8469 -14.8469 -14.8382 -14.8382 -10.9237 -10.9237 -10.9019 -10.9019 -9.8170 -9.8170 -9.7479 -9.7479 -9.5837 -9.5837 -9.5076 -9.5076 -9.5029 -9.5029 -9.4556 -9.4556 -9.4330 -9.4330 -9.4020 -9.4020 -9.2747 -9.2747 -9.2104 -9.2104 -9.1536 -9.1536 -9.1302 -9.1302 -1.7098 -1.7098 -1.6957 -1.6957 0.4901 0.4901 0.6885 0.6885 0.9182 0.9182 1.0692 1.0692 1.2343 1.2343 1.2629 1.2629 1.9376 1.9376 1.9693 1.9693 2.0115 2.0115 2.0152 2.0152 6.3376 6.3376 8.2712 8.2712 8.2876 8.2876 8.7331 8.7331 8.8455 8.8455 8.9555 8.9555 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 0.1775 ( 9277 PWs) bands (ev): -26.0921 -26.0921 -26.0861 -26.0861 -25.7980 -25.7980 -25.7714 -25.7714 -14.8464 -14.8464 -14.8387 -14.8387 -10.9140 -10.9140 -10.9007 -10.9007 -9.8189 -9.8189 -9.7566 -9.7566 -9.5990 -9.5990 -9.5681 -9.5681 -9.4987 -9.4987 -9.4510 -9.4510 -9.4273 -9.4273 -9.3819 -9.3819 -9.2583 -9.2583 -9.2014 -9.2014 -9.1421 -9.1421 -9.1253 -9.1253 -1.7090 -1.7090 -1.6975 -1.6975 0.5524 0.5524 0.6567 0.6567 0.9378 0.9378 1.0491 1.0491 1.2294 1.2294 1.2743 1.2743 1.8759 1.8759 1.9448 1.9448 1.9980 1.9980 2.0259 2.0259 6.7717 6.7717 7.8226 7.8226 8.2921 8.2921 8.6356 8.6356 8.9390 8.9390 9.2510 9.2510 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 0.1588-0.0520 ( 9255 PWs) bands (ev): -26.0917 -26.0917 -26.0865 -26.0865 -25.7962 -25.7962 -25.7732 -25.7732 -14.8468 -14.8468 -14.8392 -14.8392 -10.9435 -10.9435 -10.9232 -10.9232 -9.7872 -9.7872 -9.7432 -9.7432 -9.5604 -9.5604 -9.5132 -9.5132 -9.4895 -9.4895 -9.4529 -9.4529 -9.4370 -9.4370 -9.4063 -9.4063 -9.2632 -9.2632 -9.2055 -9.2055 -9.1615 -9.1615 -9.1343 -9.1343 -1.7169 -1.7169 -1.7014 -1.7014 0.4838 0.4838 0.6149 0.6149 0.8944 0.8944 0.9886 0.9886 1.2349 1.2349 1.2674 1.2674 1.9456 1.9456 1.9702 1.9702 1.9961 1.9961 2.0491 2.0491 6.7569 6.7569 8.2680 8.2680 8.4222 8.4222 8.5502 8.5502 8.9422 8.9422 9.0071 9.0071 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 0.1588 0.1255 ( 9287 PWs) bands (ev): -26.0915 -26.0915 -26.0866 -26.0866 -25.7962 -25.7962 -25.7732 -25.7732 -14.8470 -14.8470 -14.8390 -14.8390 -10.9357 -10.9357 -10.9216 -10.9216 -9.7938 -9.7938 -9.7454 -9.7454 -9.5844 -9.5844 -9.5447 -9.5447 -9.4913 -9.4913 -9.4548 -9.4548 -9.4345 -9.4345 -9.3883 -9.3883 -9.2505 -9.2505 -9.1935 -9.1935 -9.1543 -9.1543 -9.1280 -9.1280 -1.7170 -1.7170 -1.6997 -1.6997 0.5091 0.5091 0.6030 0.6030 0.9009 0.9009 1.0285 1.0285 1.2278 1.2278 1.2704 1.2704 1.9086 1.9086 1.9295 1.9295 1.9911 1.9911 2.0350 2.0350 6.9095 6.9095 8.1874 8.1875 8.3728 8.3728 8.7443 8.7443 8.9193 8.9193 9.1995 9.1995 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 0.1588-0.2295 ( 9288 PWs) bands (ev): -26.0910 -26.0910 -26.0872 -26.0872 -25.7962 -25.7962 -25.7732 -25.7732 -14.8464 -14.8464 -14.8395 -14.8395 -10.9318 -10.9318 -10.9248 -10.9248 -9.7939 -9.7939 -9.7458 -9.7458 -9.5802 -9.5802 -9.5608 -9.5608 -9.4936 -9.4936 -9.4506 -9.4506 -9.4282 -9.4282 -9.3860 -9.3860 -9.2483 -9.2483 -9.1983 -9.1983 -9.1517 -9.1517 -9.1266 -9.1266 -1.7156 -1.7156 -1.7025 -1.7025 0.5393 0.5393 0.5732 0.5732 0.9029 0.9029 1.0053 1.0053 1.2328 1.2328 1.2759 1.2759 1.8817 1.8817 1.9587 1.9587 2.0070 2.0070 2.0209 2.0209 7.3386 7.3386 7.7155 7.7155 8.3726 8.3726 8.5866 8.5866 9.1093 9.1094 9.1623 9.1623 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 = 0.1667-0.3177 0.1041 ( 9270 PWs) bands (ev): -26.0894 -26.0894 -26.0888 -26.0888 -25.7940 -25.7940 -25.7754 -25.7754 -14.8465 -14.8465 -14.8403 -14.8403 -10.9585 -10.9585 -10.9476 -10.9476 -9.7534 -9.7534 -9.7468 -9.7468 -9.5284 -9.5284 -9.5156 -9.5156 -9.4773 -9.4773 -9.4619 -9.4619 -9.4384 -9.4384 -9.4095 -9.4095 -9.2505 -9.2505 -9.2026 -9.2026 -9.1660 -9.1660 -9.1412 -9.1412 -1.7209 -1.7209 -1.7084 -1.7084 0.4666 0.4666 0.5095 0.5095 0.8988 0.8988 0.9377 0.9377 1.2361 1.2361 1.2715 1.2715 1.9289 1.9289 1.9787 1.9787 2.0214 2.0214 2.0502 2.0502 7.4191 7.4191 8.0194 8.0194 8.4644 8.4644 8.6004 8.6004 8.8044 8.8044 9.0784 9.0786 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 = 0.1667-0.3177 0.2816 ( 9280 PWs) bands (ev): -26.0896 -26.0896 -26.0885 -26.0885 -25.7940 -25.7940 -25.7754 -25.7754 -14.8470 -14.8470 -14.8398 -14.8398 -10.9544 -10.9544 -10.9429 -10.9429 -9.7639 -9.7639 -9.7444 -9.7444 -9.5646 -9.5646 -9.5322 -9.5322 -9.4868 -9.4868 -9.4552 -9.4552 -9.4375 -9.4375 -9.3922 -9.3922 -9.2383 -9.2383 -9.1921 -9.1921 -9.1608 -9.1608 -9.1325 -9.1325 -1.7221 -1.7221 -1.7058 -1.7058 0.4785 0.4785 0.5282 0.5282 0.8815 0.8815 0.9815 0.9815 1.2320 1.2320 1.2748 1.2748 1.8945 1.8945 1.9664 1.9664 1.9956 1.9956 2.0271 2.0271 7.5494 7.5494 8.0447 8.0447 8.4519 8.4519 8.7177 8.7177 8.8980 8.8980 9.1094 9.1095 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 ( 9304 PWs) bands (ev): -26.0880 -26.0880 -26.0837 -26.0837 -25.7894 -25.7894 -25.7740 -25.7740 -14.8527 -14.8527 -14.8480 -14.8480 -10.8801 -10.8801 -10.8581 -10.8581 -9.8141 -9.8141 -9.7773 -9.7773 -9.6180 -9.6180 -9.5649 -9.5649 -9.4827 -9.4827 -9.4732 -9.4732 -9.4520 -9.4520 -9.4167 -9.4167 -9.2589 -9.2589 -9.2118 -9.2118 -9.1713 -9.1713 -9.1525 -9.1525 -1.7054 -1.7054 -1.6901 -1.6901 0.5134 0.5134 0.5676 0.5676 0.8684 0.8684 0.9664 0.9664 1.0300 1.0300 1.0974 1.0974 1.8764 1.8764 1.9358 1.9358 2.0249 2.0249 2.0489 2.0489 7.3312 7.3312 8.0243 8.0243 8.2036 8.2036 8.7144 8.7144 8.8124 8.8124 9.0040 9.0040 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 0.1775 ( 9310 PWs) bands (ev): -26.0876 -26.0876 -26.0841 -26.0841 -25.7894 -25.7894 -25.7740 -25.7740 -14.8525 -14.8525 -14.8482 -14.8482 -10.8736 -10.8736 -10.8616 -10.8616 -9.8158 -9.8158 -9.7767 -9.7767 -9.6167 -9.6167 -9.5759 -9.5759 -9.5074 -9.5074 -9.4574 -9.4574 -9.4442 -9.4442 -9.4118 -9.4118 -9.2519 -9.2519 -9.2120 -9.2120 -9.1704 -9.1704 -9.1570 -9.1570 -1.7027 -1.7027 -1.6931 -1.6931 0.5191 0.5191 0.5523 0.5523 0.8934 0.8934 0.9454 0.9454 1.0473 1.0473 1.1049 1.1049 1.8788 1.8788 1.9396 1.9396 2.0028 2.0028 2.0420 2.0420 7.5545 7.5545 8.0041 8.0041 8.1639 8.1639 8.4122 8.4122 9.0407 9.0407 9.4016 9.4016 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 0.1588-0.0520 ( 9288 PWs) bands (ev): -26.0873 -26.0873 -26.0843 -26.0843 -25.7883 -25.7883 -25.7750 -25.7750 -14.8530 -14.8530 -14.8486 -14.8486 -10.9004 -10.9004 -10.8809 -10.8809 -9.7953 -9.7953 -9.7663 -9.7663 -9.5962 -9.5962 -9.5544 -9.5544 -9.4865 -9.4865 -9.4710 -9.4710 -9.4491 -9.4491 -9.4204 -9.4204 -9.2529 -9.2529 -9.2137 -9.2137 -9.1710 -9.1710 -9.1485 -9.1485 -1.7198 -1.7198 -1.7062 -1.7062 0.4795 0.4795 0.5417 0.5417 0.8438 0.8438 0.9478 0.9478 1.0045 1.0045 1.0708 1.0708 1.9066 1.9066 1.9640 1.9640 2.0206 2.0206 2.0639 2.0639 7.5648 7.5648 8.0248 8.0248 8.2265 8.2265 8.7561 8.7561 9.0840 9.0840 9.3290 9.3290 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 0.1588 0.1255 ( 9289 PWs) bands (ev): -26.0872 -26.0872 -26.0844 -26.0844 -25.7884 -25.7884 -25.7751 -25.7751 -14.8529 -14.8529 -14.8486 -14.8486 -10.8948 -10.8948 -10.8841 -10.8841 -9.7964 -9.7964 -9.7654 -9.7654 -9.6049 -9.6049 -9.5611 -9.5611 -9.4966 -9.4966 -9.4668 -9.4668 -9.4461 -9.4461 -9.4085 -9.4085 -9.2508 -9.2508 -9.2089 -9.2089 -9.1719 -9.1719 -9.1513 -9.1513 -1.7206 -1.7206 -1.7050 -1.7050 0.5009 0.5009 0.5468 0.5468 0.8614 0.8614 0.9088 0.9088 1.0114 1.0114 1.0724 1.0724 1.9244 1.9244 1.9553 1.9553 2.0095 2.0095 2.0449 2.0449 7.6816 7.6816 8.1620 8.1620 8.3482 8.3482 8.3956 8.3956 9.0382 9.0382 9.3336 9.3336 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 0.1588-0.2295 ( 9285 PWs) bands (ev): -26.0869 -26.0869 -26.0847 -26.0847 -25.7884 -25.7884 -25.7750 -25.7750 -14.8528 -14.8528 -14.8488 -14.8488 -10.8941 -10.8941 -10.8845 -10.8845 -9.7996 -9.7996 -9.7616 -9.7616 -9.6010 -9.6010 -9.5650 -9.5650 -9.5020 -9.5020 -9.4578 -9.4578 -9.4456 -9.4456 -9.4137 -9.4137 -9.2443 -9.2443 -9.2150 -9.2150 -9.1735 -9.1735 -9.1500 -9.1500 -1.7163 -1.7163 -1.7102 -1.7102 0.4921 0.4921 0.5379 0.5379 0.8447 0.8447 0.9329 0.9329 1.0215 1.0215 1.0771 1.0771 1.9182 1.9182 1.9476 1.9476 2.0214 2.0214 2.0440 2.0440 7.8774 7.8774 8.1014 8.1014 8.1785 8.1785 8.6255 8.6255 9.0813 9.0813 9.2051 9.2052 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 = 0.3333-0.3177 0.1041 ( 9290 PWs) bands (ev): -26.0860 -26.0860 -26.0857 -26.0857 -25.7871 -25.7871 -25.7763 -25.7763 -14.8533 -14.8533 -14.8493 -14.8493 -10.9179 -10.9179 -10.9045 -10.9045 -9.7750 -9.7750 -9.7627 -9.7627 -9.5688 -9.5688 -9.5484 -9.5484 -9.4810 -9.4810 -9.4772 -9.4772 -9.4451 -9.4451 -9.4235 -9.4235 -9.2457 -9.2457 -9.2186 -9.2186 -9.1650 -9.1650 -9.1487 -9.1487 -1.7303 -1.7303 -1.7266 -1.7266 0.4417 0.4417 0.5139 0.5139 0.8074 0.8074 0.9317 0.9317 0.9935 0.9935 1.0596 1.0596 1.9326 1.9326 1.9629 1.9629 2.0502 2.0502 2.0636 2.0636 7.8175 7.8175 8.1353 8.1353 8.5452 8.5452 8.8529 8.8529 9.1019 9.1019 9.1647 9.1647 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 = 0.3333-0.3177 0.2816 ( 9289 PWs) bands (ev): -26.0861 -26.0861 -26.0855 -26.0855 -25.7871 -25.7871 -25.7763 -25.7763 -14.8533 -14.8533 -14.8492 -14.8492 -10.9140 -10.9140 -10.9062 -10.9062 -9.7773 -9.7773 -9.7593 -9.7593 -9.5871 -9.5871 -9.5499 -9.5499 -9.4898 -9.4898 -9.4671 -9.4671 -9.4483 -9.4483 -9.4095 -9.4095 -9.2421 -9.2421 -9.2154 -9.2154 -9.1671 -9.1671 -9.1498 -9.1498 -1.7326 -1.7326 -1.7228 -1.7228 0.4642 0.4642 0.5142 0.5142 0.8162 0.8162 0.9127 0.9127 0.9913 0.9913 1.0621 1.0621 1.9487 1.9487 1.9629 1.9629 2.0256 2.0256 2.0510 2.0510 7.9987 7.9987 8.2728 8.2728 8.4497 8.4497 8.6390 8.6390 8.9735 8.9735 9.0755 9.0755 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 ( 9302 PWs) bands (ev): -26.0842 -26.0842 -26.0842 -26.0842 -25.7802 -25.7802 -25.7802 -25.7802 -14.8543 -14.8543 -14.8543 -14.8543 -10.8437 -10.8437 -10.8437 -10.8437 -9.8099 -9.8099 -9.8099 -9.8099 -9.6138 -9.6138 -9.6138 -9.6138 -9.4896 -9.4896 -9.4896 -9.4896 -9.4325 -9.4325 -9.4325 -9.4325 -9.2287 -9.2287 -9.2287 -9.2287 -9.1684 -9.1684 -9.1684 -9.1684 -1.6961 -1.6961 -1.6961 -1.6961 0.4200 0.4200 0.4200 0.4200 0.8792 0.8792 0.8792 0.8792 1.0781 1.0781 1.0781 1.0781 1.9030 1.9030 1.9030 1.9030 2.0573 2.0573 2.0573 2.0573 7.8793 7.8793 7.8793 7.8793 8.4393 8.4393 8.4393 8.4393 8.7125 8.7125 8.7125 8.7125 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 0.1775 ( 9302 PWs) bands (ev): -26.0842 -26.0842 -26.0842 -26.0842 -25.7802 -25.7802 -25.7802 -25.7802 -14.8543 -14.8543 -14.8543 -14.8543 -10.8472 -10.8472 -10.8472 -10.8472 -9.8024 -9.8024 -9.8012 -9.8012 -9.6028 -9.6028 -9.5992 -9.5992 -9.4929 -9.4929 -9.4767 -9.4767 -9.4468 -9.4468 -9.4304 -9.4304 -9.2355 -9.2355 -9.2334 -9.2334 -9.1804 -9.1804 -9.1798 -9.1798 -1.6969 -1.6969 -1.6968 -1.6968 0.4281 0.4281 0.4302 0.4302 0.8868 0.8868 0.8989 0.8989 1.0800 1.0800 1.0913 1.0913 1.8742 1.8742 1.8767 1.8767 2.0508 2.0508 2.0521 2.0521 7.9076 7.9076 7.9087 7.9087 8.3130 8.3130 8.3133 8.3133 9.0762 9.0762 9.0788 9.0788 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 0.1588-0.0520 ( 9294 PWs) bands (ev): -26.0842 -26.0842 -26.0842 -26.0842 -25.7802 -25.7802 -25.7802 -25.7802 -14.8549 -14.8549 -14.8548 -14.8548 -10.8666 -10.8666 -10.8652 -10.8652 -9.8053 -9.8053 -9.7877 -9.7877 -9.6045 -9.6045 -9.5860 -9.5860 -9.4959 -9.4959 -9.4887 -9.4887 -9.4369 -9.4369 -9.4270 -9.4270 -9.2341 -9.2341 -9.2249 -9.2249 -9.1647 -9.1647 -9.1602 -9.1602 -1.7171 -1.7171 -1.7165 -1.7165 0.3987 0.3987 0.4123 0.4123 0.8542 0.8542 0.8602 0.8602 1.0359 1.0359 1.0515 1.0515 1.9324 1.9324 1.9438 1.9438 2.0635 2.0635 2.0666 2.0666 7.8424 7.8424 7.8435 7.8435 8.5155 8.5156 8.5191 8.5191 9.1062 9.1062 9.1096 9.1096 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 0.1588 0.1255 ( 9278 PWs) bands (ev): -26.0842 -26.0842 -26.0842 -26.0842 -25.7802 -25.7802 -25.7802 -25.7802 -14.8547 -14.8547 -14.8547 -14.8547 -10.8699 -10.8699 -10.8686 -10.8686 -9.7963 -9.7963 -9.7801 -9.7801 -9.5985 -9.5985 -9.5826 -9.5826 -9.4861 -9.4861 -9.4794 -9.4794 -9.4390 -9.4390 -9.4328 -9.4328 -9.2410 -9.2410 -9.2353 -9.2353 -9.1727 -9.1727 -9.1680 -9.1680 -1.7172 -1.7172 -1.7164 -1.7164 0.4319 0.4319 0.4431 0.4431 0.8484 0.8484 0.8671 0.8671 1.0138 1.0138 1.0411 1.0411 1.9203 1.9203 1.9276 1.9276 2.0558 2.0558 2.0559 2.0559 8.0239 8.0239 8.0305 8.0305 8.5516 8.5516 8.5581 8.5581 8.7098 8.7098 8.7105 8.7105 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 0.1588-0.2295 ( 9292 PWs) bands (ev): -26.0842 -26.0842 -26.0842 -26.0842 -25.7802 -25.7802 -25.7802 -25.7802 -14.8548 -14.8548 -14.8548 -14.8548 -10.8699 -10.8699 -10.8686 -10.8686 -9.7969 -9.7969 -9.7784 -9.7784 -9.5978 -9.5978 -9.5707 -9.5707 -9.4922 -9.4922 -9.4875 -9.4875 -9.4386 -9.4386 -9.4321 -9.4321 -9.2378 -9.2378 -9.2355 -9.2355 -9.1726 -9.1726 -9.1720 -9.1720 -1.7182 -1.7182 -1.7172 -1.7172 0.4186 0.4186 0.4352 0.4352 0.8517 0.8517 0.8731 0.8731 1.0361 1.0361 1.0458 1.0458 1.9129 1.9129 1.9210 1.9210 2.0572 2.0572 2.0582 2.0582 7.9862 7.9862 7.9908 7.9908 8.4803 8.4803 8.4808 8.4808 9.0869 9.0869 9.0897 9.0897 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 =-0.5000-0.3177 0.1041 ( 9316 PWs) bands (ev): -26.0842 -26.0842 -26.0842 -26.0842 -25.7802 -25.7802 -25.7802 -25.7802 -14.8553 -14.8553 -14.8553 -14.8553 -10.8870 -10.8870 -10.8870 -10.8870 -9.7861 -9.7861 -9.7861 -9.7861 -9.5769 -9.5769 -9.5769 -9.5769 -9.4944 -9.4944 -9.4944 -9.4944 -9.4301 -9.4301 -9.4301 -9.4301 -9.2298 -9.2298 -9.2298 -9.2298 -9.1569 -9.1569 -9.1569 -9.1569 -1.7380 -1.7380 -1.7380 -1.7380 0.3936 0.3936 0.3936 0.3936 0.8275 0.8275 0.8275 0.8275 1.0216 1.0216 1.0216 1.0216 1.9642 1.9642 1.9642 1.9642 2.0732 2.0732 2.0732 2.0732 7.9391 7.9391 7.9391 7.9391 8.7165 8.7165 8.7165 8.7165 9.2797 9.2797 9.2798 9.2799 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 =-0.5000-0.3177 0.2816 ( 9286 PWs) bands (ev): -26.0842 -26.0842 -26.0842 -26.0842 -25.7802 -25.7802 -25.7802 -25.7802 -14.8552 -14.8552 -14.8552 -14.8552 -10.8903 -10.8903 -10.8902 -10.8902 -9.7776 -9.7776 -9.7768 -9.7768 -9.5774 -9.5774 -9.5708 -9.5708 -9.4860 -9.4860 -9.4831 -9.4831 -9.4401 -9.4401 -9.4263 -9.4263 -9.2437 -9.2437 -9.2347 -9.2347 -9.1659 -9.1659 -9.1620 -9.1620 -1.7370 -1.7370 -1.7368 -1.7368 0.4225 0.4225 0.4237 0.4237 0.8150 0.8150 0.8331 0.8331 0.9999 0.9999 1.0176 1.0176 1.9524 1.9524 1.9548 1.9548 2.0618 2.0618 2.0648 2.0648 8.1167 8.1167 8.1193 8.1193 8.5996 8.5996 8.6137 8.6137 9.0247 9.0247 9.0320 9.0320 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 5.0330 ev ! total energy = -362.69148262 Ry Harris-Foulkes estimate = -362.69148262 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -148.82456726 Ry hartree contribution = 96.57689728 Ry xc contribution = -79.34552601 Ry ewald contribution = -231.09828663 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file K2HBrO.save init_run : 2.91s CPU 3.08s WALL ( 1 calls) electrons : 79.40s CPU 80.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.32s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 68.77s CPU 69.61s WALL ( 11 calls) sum_band : 9.62s CPU 9.74s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 0.88s CPU 0.91s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 644 calls) cegterg : 66.62s CPU 67.39s WALL ( 308 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.53s WALL ( 308 calls) addusdens : 0.50s CPU 0.51s WALL ( 11 calls) Called by *egterg: h_psi : 39.71s CPU 40.30s WALL ( 1490 calls) s_psi : 2.26s CPU 2.25s WALL ( 1490 calls) g_psi : 0.06s CPU 0.07s WALL ( 1154 calls) cdiaghg : 20.28s CPU 20.00s WALL ( 1462 calls) cegterg:over : 2.62s CPU 2.61s WALL ( 1154 calls) cegterg:upda : 1.57s CPU 1.85s WALL ( 1154 calls) cegterg:last : 0.56s CPU 0.62s WALL ( 308 calls) cdiaghg:chol : 0.89s CPU 0.90s WALL ( 1462 calls) cdiaghg:inve : 0.54s CPU 0.58s WALL ( 1462 calls) cdiaghg:para : 1.04s CPU 1.12s WALL ( 2924 calls) Called by h_psi: h_psi:vloc : 34.08s CPU 34.78s WALL ( 1490 calls) h_psi:vnl : 5.54s CPU 5.42s WALL ( 1490 calls) add_vuspsi : 2.65s CPU 2.68s WALL ( 1490 calls) General routines calbec : 3.86s CPU 3.67s WALL ( 1798 calls) fft : 0.21s CPU 0.20s WALL ( 356 calls) ffts : 0.01s CPU 0.03s WALL ( 92 calls) fftw : 38.34s CPU 39.08s WALL ( 308776 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 26.83s CPU 27.16s WALL ( 309224 calls) PWSCF : 1m28.14s CPU 1m32.99s WALL This run was terminated on: 4:25:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=