Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:29:30 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 68 30 8 3180 909 135 Max 69 31 9 3185 932 140 Sum 4939 2161 595 229137 66299 9841 bravais-lattice index = 14 lattice parameter (alat) = 12.5192 a.u. unit-cell volume = 1387.4465 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 457.0000 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)= 12.519214 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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. # 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 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 F 7.00 18.99840 F( 1.00) Bi 15.00 208.98040 Bi( 1.00) K 9.00 39.09830 K( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 229137 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 66299 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 228, 100) NL pseudopotentials 0.38 Mb ( 114, 220) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3185) G-vector shells 0.01 Mb ( 993) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 228, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.67 Mb ( 220, 2, 100) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 83.93461, renormalised to 84.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 91.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 17.8 secs total energy = -624.29399411 Ry Harris-Foulkes estimate = -625.59314234 Ry estimated scf accuracy < 1.67029544 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 3.6 total cpu time spent up to now is 28.8 secs total energy = -624.55603324 Ry Harris-Foulkes estimate = -625.75201108 Ry estimated scf accuracy < 2.63528561 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 2.2 total cpu time spent up to now is 37.3 secs total energy = -625.10567157 Ry Harris-Foulkes estimate = -625.11221622 Ry estimated scf accuracy < 0.01807266 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 8.3 total cpu time spent up to now is 52.7 secs total energy = -625.11171540 Ry Harris-Foulkes estimate = -625.11211520 Ry estimated scf accuracy < 0.00075425 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-07, avg # of iterations = 4.9 total cpu time spent up to now is 64.2 secs total energy = -625.11190228 Ry Harris-Foulkes estimate = -625.11189997 Ry estimated scf accuracy < 0.00002327 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 2.3 total cpu time spent up to now is 73.2 secs total energy = -625.11190910 Ry Harris-Foulkes estimate = -625.11190945 Ry estimated scf accuracy < 0.00000467 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 81.4 secs total energy = -625.11191000 Ry Harris-Foulkes estimate = -625.11191005 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 2.8 total cpu time spent up to now is 91.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8363 PWs) bands (ev): -23.2834 -23.2834 -21.7842 -21.7842 -21.7693 -21.7693 -19.4234 -19.4234 -19.4234 -19.4234 -18.0433 -18.0433 -17.8016 -17.8016 -17.7830 -17.7830 -17.7830 -17.7830 -17.7755 -17.7755 -17.7755 -17.7755 -16.1735 -16.1735 -15.7004 -15.7004 -15.7004 -15.7004 -7.0727 -7.0727 -6.8073 -6.8073 -6.8073 -6.8073 -6.5182 -6.5182 -6.4232 -6.4232 -5.6615 -5.6615 -5.6615 -5.6615 -5.5529 -5.5529 -5.5529 -5.5529 -5.4071 -5.4071 -0.8464 -0.8464 -0.3440 -0.3440 -0.3440 -0.3440 0.5495 0.5495 0.5495 0.5495 0.5574 0.5574 0.8284 0.8284 0.8284 0.8284 1.0244 1.0244 1.0244 1.0244 1.0353 1.0353 1.0527 1.0527 1.1104 1.1104 1.1104 1.1104 1.3597 1.3597 1.3910 1.3910 1.3910 1.3910 3.3229 3.3229 8.0148 8.0148 8.4252 8.4252 9.4898 9.4898 9.4898 9.4898 10.3469 10.3469 10.3469 10.3469 12.0741 12.0741 12.0753 12.0815 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 8282 PWs) bands (ev): -23.2831 -23.2831 -21.7825 -21.7825 -21.7704 -21.7704 -19.4241 -19.4241 -19.4240 -19.4240 -18.0568 -18.0568 -17.7991 -17.7991 -17.7920 -17.7920 -17.7827 -17.7827 -17.7639 -17.7639 -17.7635 -17.7635 -16.1734 -16.1734 -15.7040 -15.7040 -15.7038 -15.7038 -7.0796 -7.0796 -6.8397 -6.8397 -6.7977 -6.7977 -6.5016 -6.5016 -6.4284 -6.4284 -5.6472 -5.6472 -5.6401 -5.6401 -5.5590 -5.5590 -5.5548 -5.5548 -5.3092 -5.3092 -0.9253 -0.9253 -0.4469 -0.4469 -0.4189 -0.4189 0.5319 0.5319 0.5755 0.5755 0.5843 0.5843 0.8824 0.8824 0.8942 0.8942 0.9475 0.9475 0.9781 0.9781 0.9940 0.9940 1.0604 1.0604 1.0880 1.0880 1.1227 1.1227 1.3218 1.3218 1.3507 1.3507 1.3606 1.3606 3.4984 3.4984 7.9502 7.9502 8.6636 8.6636 9.5921 9.5921 9.7051 9.7051 10.5595 10.5595 10.5697 10.5697 11.6632 11.6633 12.0161 12.0162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 8264 PWs) bands (ev): -23.2826 -23.2826 -21.7783 -21.7783 -21.7737 -21.7737 -19.4255 -19.4255 -19.4253 -19.4253 -18.0768 -18.0768 -17.7993 -17.7993 -17.7980 -17.7980 -17.7763 -17.7763 -17.7525 -17.7525 -17.7490 -17.7490 -16.1732 -16.1732 -15.7098 -15.7098 -15.7095 -15.7095 -7.1006 -7.1006 -6.8717 -6.8717 -6.7821 -6.7821 -6.4715 -6.4715 -6.4419 -6.4419 -5.6142 -5.6142 -5.5997 -5.5997 -5.5785 -5.5785 -5.5672 -5.5672 -5.1500 -5.1500 -1.0542 -1.0542 -0.6059 -0.6059 -0.5261 -0.5261 0.5227 0.5227 0.6401 0.6401 0.6569 0.6569 0.7373 0.7373 0.8595 0.8595 0.8638 0.8638 1.0136 1.0136 1.0278 1.0278 1.0993 1.0993 1.1132 1.1132 1.1188 1.1188 1.2572 1.2572 1.2899 1.2899 1.3021 1.3021 3.7582 3.7582 7.9301 7.9301 9.0303 9.0303 9.7745 9.7745 10.0110 10.0110 11.0832 11.0832 11.1184 11.1184 11.3542 11.3542 11.7763 11.7764 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 8282 PWs) bands (ev): -23.2831 -23.2831 -21.7825 -21.7825 -21.7704 -21.7704 -19.4241 -19.4241 -19.4240 -19.4240 -18.0568 -18.0568 -17.7991 -17.7991 -17.7920 -17.7920 -17.7827 -17.7827 -17.7639 -17.7639 -17.7635 -17.7635 -16.1734 -16.1734 -15.7040 -15.7040 -15.7038 -15.7038 -7.0796 -7.0796 -6.8397 -6.8397 -6.7977 -6.7977 -6.5016 -6.5016 -6.4284 -6.4284 -5.6472 -5.6472 -5.6401 -5.6401 -5.5590 -5.5590 -5.5548 -5.5548 -5.3092 -5.3092 -0.9253 -0.9253 -0.4469 -0.4469 -0.4189 -0.4189 0.5319 0.5319 0.5755 0.5755 0.5843 0.5843 0.8824 0.8824 0.8942 0.8942 0.9475 0.9475 0.9781 0.9781 0.9940 0.9940 1.0604 1.0604 1.0880 1.0880 1.1227 1.1227 1.3218 1.3218 1.3507 1.3507 1.3606 1.3606 3.4984 3.4984 7.9502 7.9502 8.6636 8.6636 9.5921 9.5921 9.7051 9.7051 10.5595 10.5595 10.5697 10.5697 11.6632 11.6632 12.0161 12.0162 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 8260 PWs) bands (ev): -23.2831 -23.2831 -21.7821 -21.7821 -21.7706 -21.7706 -19.4245 -19.4245 -19.4231 -19.4231 -18.0566 -18.0566 -17.7979 -17.7979 -17.7921 -17.7921 -17.7826 -17.7826 -17.7764 -17.7764 -17.7546 -17.7546 -16.1733 -16.1733 -15.7067 -15.7067 -15.7002 -15.7002 -7.0748 -7.0748 -6.8284 -6.8284 -6.8090 -6.8090 -6.4956 -6.4956 -6.4298 -6.4298 -5.6499 -5.6499 -5.6252 -5.6252 -5.5664 -5.5664 -5.5483 -5.5483 -5.3177 -5.3177 -0.9317 -0.9317 -0.4693 -0.4693 -0.3493 -0.3493 0.4783 0.4783 0.6049 0.6049 0.6156 0.6156 0.8274 0.8274 0.9005 0.9005 0.9896 0.9896 0.9949 0.9949 0.9972 0.9972 1.0254 1.0254 1.0495 1.0495 1.0870 1.0870 1.2932 1.2932 1.3174 1.3174 1.3805 1.3805 3.5114 3.5114 7.9578 7.9578 8.7248 8.7248 9.6627 9.6627 9.8296 9.8296 10.5682 10.5682 10.6436 10.6436 11.4187 11.4187 12.0413 12.0414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 8279 PWs) bands (ev): -23.2827 -23.2827 -21.7793 -21.7793 -21.7727 -21.7727 -19.4244 -19.4244 -19.4239 -19.4239 -18.0680 -18.0680 -17.7988 -17.7988 -17.7944 -17.7944 -17.7821 -17.7821 -17.7647 -17.7647 -17.7527 -17.7527 -16.1732 -16.1732 -15.7081 -15.7081 -15.7037 -15.7037 -7.0783 -7.0783 -6.8508 -6.8508 -6.7940 -6.7940 -6.4722 -6.4722 -6.4390 -6.4390 -5.6315 -5.6315 -5.5889 -5.5889 -5.5834 -5.5834 -5.5505 -5.5505 -5.2412 -5.2412 -0.9755 -0.9755 -0.5259 -0.5259 -0.4339 -0.4339 0.4513 0.4513 0.6460 0.6460 0.6786 0.6786 0.7930 0.7930 0.8789 0.8789 0.9092 0.9092 0.9371 0.9371 1.0000 1.0000 1.0445 1.0445 1.0590 1.0590 1.0860 1.0860 1.2195 1.2195 1.2449 1.2449 1.3464 1.3464 3.6616 3.6616 8.0072 8.0072 9.0169 9.0169 9.7659 9.7659 10.3213 10.3213 10.9157 10.9158 10.9871 10.9871 11.0988 11.0988 11.8688 11.8689 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 8304 PWs) bands (ev): -23.2826 -23.2826 -21.7763 -21.7763 -21.7753 -21.7753 -19.4254 -19.4254 -19.4239 -19.4239 -18.0747 -18.0747 -17.7991 -17.7991 -17.7958 -17.7958 -17.7802 -17.7802 -17.7584 -17.7584 -17.7505 -17.7505 -16.1732 -16.1732 -15.7097 -15.7097 -15.7061 -15.7061 -7.0855 -7.0855 -6.8612 -6.8612 -6.7876 -6.7876 -6.4589 -6.4589 -6.4482 -6.4482 -5.6130 -5.6130 -5.5990 -5.5990 -5.5706 -5.5706 -5.5608 -5.5608 -5.1843 -5.1843 -1.0198 -1.0198 -0.5820 -0.5820 -0.4697 -0.4697 0.5203 0.5203 0.5742 0.5742 0.6730 0.6730 0.7934 0.7934 0.8677 0.8677 0.8861 0.8861 0.9463 0.9463 1.0137 1.0137 1.0366 1.0366 1.0513 1.0513 1.1178 1.1178 1.2155 1.2155 1.2551 1.2551 1.2880 1.2880 3.7436 3.7436 8.0320 8.0320 9.1971 9.1971 9.6733 9.6733 10.4536 10.4536 11.0718 11.0718 11.3110 11.3110 11.4068 11.4068 11.6475 11.6475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 8284 PWs) bands (ev): -23.2828 -23.2828 -21.7802 -21.7802 -21.7721 -21.7721 -19.4254 -19.4254 -19.4237 -19.4237 -18.0678 -18.0678 -17.7989 -17.7989 -17.7913 -17.7913 -17.7869 -17.7869 -17.7617 -17.7617 -17.7504 -17.7504 -16.1733 -16.1733 -15.7097 -15.7097 -15.7035 -15.7035 -7.0841 -7.0841 -6.8557 -6.8557 -6.7933 -6.7933 -6.4818 -6.4818 -6.4355 -6.4355 -5.6356 -5.6356 -5.6062 -5.6062 -5.5744 -5.5744 -5.5531 -5.5531 -5.2293 -5.2293 -0.9982 -0.9982 -0.5654 -0.5654 -0.4070 -0.4070 0.5095 0.5095 0.6016 0.6016 0.6363 0.6363 0.8031 0.8031 0.8862 0.8862 0.9401 0.9401 0.9760 0.9760 0.9841 0.9841 1.0356 1.0356 1.0773 1.0773 1.1181 1.1181 1.2709 1.2709 1.2999 1.2999 1.3258 1.3258 3.6521 3.6521 7.9617 7.9617 8.9138 8.9138 9.6843 9.6843 10.0824 10.0824 10.7778 10.7779 10.9560 10.9560 11.2916 11.2916 11.8400 11.8401 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 8264 PWs) bands (ev): -23.2826 -23.2826 -21.7783 -21.7783 -21.7737 -21.7737 -19.4255 -19.4255 -19.4253 -19.4253 -18.0768 -18.0768 -17.7993 -17.7993 -17.7980 -17.7980 -17.7763 -17.7763 -17.7525 -17.7525 -17.7490 -17.7490 -16.1732 -16.1732 -15.7098 -15.7098 -15.7095 -15.7095 -7.1006 -7.1006 -6.8717 -6.8717 -6.7821 -6.7821 -6.4715 -6.4715 -6.4419 -6.4419 -5.6142 -5.6142 -5.5997 -5.5997 -5.5785 -5.5785 -5.5672 -5.5672 -5.1500 -5.1500 -1.0542 -1.0542 -0.6059 -0.6059 -0.5261 -0.5261 0.5227 0.5227 0.6401 0.6401 0.6569 0.6569 0.7373 0.7373 0.8595 0.8595 0.8638 0.8638 1.0136 1.0136 1.0278 1.0278 1.0993 1.0993 1.1132 1.1132 1.1188 1.1188 1.2572 1.2572 1.2899 1.2899 1.3021 1.3021 3.7582 3.7582 7.9301 7.9301 9.0303 9.0303 9.7745 9.7745 10.0110 10.0110 11.0832 11.0832 11.1184 11.1184 11.3542 11.3542 11.7762 11.7763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 8279 PWs) bands (ev): -23.2827 -23.2827 -21.7793 -21.7793 -21.7727 -21.7727 -19.4244 -19.4244 -19.4239 -19.4239 -18.0680 -18.0680 -17.7988 -17.7988 -17.7944 -17.7944 -17.7821 -17.7821 -17.7647 -17.7647 -17.7527 -17.7527 -16.1732 -16.1732 -15.7081 -15.7081 -15.7037 -15.7037 -7.0783 -7.0783 -6.8508 -6.8508 -6.7940 -6.7940 -6.4722 -6.4722 -6.4390 -6.4390 -5.6315 -5.6315 -5.5889 -5.5889 -5.5834 -5.5834 -5.5505 -5.5505 -5.2412 -5.2412 -0.9755 -0.9755 -0.5259 -0.5259 -0.4339 -0.4339 0.4513 0.4513 0.6460 0.6460 0.6786 0.6786 0.7930 0.7930 0.8789 0.8789 0.9092 0.9092 0.9371 0.9371 1.0000 1.0000 1.0445 1.0445 1.0590 1.0590 1.0860 1.0860 1.2195 1.2195 1.2449 1.2449 1.3464 1.3464 3.6616 3.6616 8.0072 8.0072 9.0169 9.0169 9.7659 9.7659 10.3213 10.3213 10.9157 10.9158 10.9871 10.9871 11.0988 11.0988 11.8689 11.8689 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 8268 PWs) bands (ev): -23.2827 -23.2827 -21.7788 -21.7788 -21.7727 -21.7727 -19.4230 -19.4230 -19.4222 -19.4222 -18.0600 -18.0600 -17.8016 -17.8016 -17.7871 -17.7871 -17.7821 -17.7821 -17.7779 -17.7779 -17.7644 -17.7644 -16.1732 -16.1732 -15.7036 -15.7036 -15.7000 -15.7000 -7.0570 -7.0570 -6.8111 -6.8111 -6.8101 -6.8101 -6.4603 -6.4603 -6.4416 -6.4416 -5.6311 -5.6311 -5.5988 -5.5988 -5.5636 -5.5636 -5.5410 -5.5410 -5.3381 -5.3381 -0.8718 -0.8718 -0.4138 -0.4138 -0.3554 -0.3554 0.3568 0.3568 0.7195 0.7195 0.7445 0.7445 0.7492 0.7492 0.8260 0.8260 0.8626 0.8626 0.9466 0.9466 0.9652 0.9652 0.9903 0.9903 1.0135 1.0135 1.0490 1.0490 1.1317 1.1317 1.1568 1.1568 1.3744 1.3744 3.5829 3.5829 8.1258 8.1258 9.1453 9.1453 9.9972 9.9972 10.7410 10.7410 10.8263 10.8263 10.9718 10.9718 11.0256 11.0256 11.8981 11.8981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 8268 PWs) bands (ev): -23.2826 -23.2826 -21.7772 -21.7772 -21.7741 -21.7741 -19.4239 -19.4239 -19.4218 -19.4218 -18.0645 -18.0645 -17.8004 -17.8004 -17.7893 -17.7893 -17.7831 -17.7831 -17.7701 -17.7701 -17.7644 -17.7644 -16.1732 -16.1732 -15.7036 -15.7036 -15.7024 -15.7024 -7.0594 -7.0594 -6.8273 -6.8273 -6.7988 -6.7988 -6.4541 -6.4541 -6.4469 -6.4469 -5.6248 -5.6248 -5.6056 -5.6056 -5.5541 -5.5541 -5.5467 -5.5467 -5.2977 -5.2977 -0.9014 -0.9014 -0.4491 -0.4491 -0.3849 -0.3849 0.3919 0.3919 0.6584 0.6584 0.7340 0.7340 0.7388 0.7388 0.8859 0.8859 0.9053 0.9053 0.9271 0.9271 0.9520 0.9520 0.9747 0.9747 0.9918 0.9918 1.0620 1.0620 1.1322 1.1322 1.1635 1.1635 1.3438 1.3438 3.6332 3.6332 8.1651 8.1651 9.2797 9.2797 9.8256 9.8256 10.7312 10.7312 10.9683 10.9683 11.1694 11.1694 11.4408 11.4408 11.6545 11.6545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 8304 PWs) bands (ev): -23.2826 -23.2826 -21.7763 -21.7763 -21.7753 -21.7753 -19.4254 -19.4254 -19.4239 -19.4239 -18.0747 -18.0747 -17.7991 -17.7991 -17.7958 -17.7958 -17.7802 -17.7802 -17.7584 -17.7584 -17.7505 -17.7505 -16.1732 -16.1732 -15.7097 -15.7097 -15.7061 -15.7061 -7.0855 -7.0855 -6.8612 -6.8612 -6.7876 -6.7876 -6.4589 -6.4589 -6.4482 -6.4482 -5.6130 -5.6130 -5.5990 -5.5990 -5.5706 -5.5706 -5.5608 -5.5608 -5.1843 -5.1843 -1.0198 -1.0198 -0.5820 -0.5820 -0.4697 -0.4697 0.5203 0.5203 0.5742 0.5742 0.6730 0.6730 0.7934 0.7934 0.8677 0.8677 0.8861 0.8861 0.9463 0.9463 1.0137 1.0137 1.0366 1.0366 1.0513 1.0513 1.1178 1.1178 1.2155 1.2155 1.2551 1.2551 1.2880 1.2880 3.7436 3.7436 8.0320 8.0320 9.1971 9.1971 9.6733 9.6733 10.4536 10.4536 11.0718 11.0718 11.3110 11.3110 11.4068 11.4068 11.6475 11.6475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 8279 PWs) bands (ev): -23.2827 -23.2827 -21.7793 -21.7793 -21.7727 -21.7727 -19.4244 -19.4244 -19.4239 -19.4239 -18.0680 -18.0680 -17.7988 -17.7988 -17.7944 -17.7944 -17.7821 -17.7821 -17.7647 -17.7647 -17.7527 -17.7527 -16.1732 -16.1732 -15.7081 -15.7081 -15.7037 -15.7037 -7.0783 -7.0783 -6.8508 -6.8508 -6.7940 -6.7940 -6.4722 -6.4722 -6.4390 -6.4390 -5.6315 -5.6315 -5.5889 -5.5889 -5.5834 -5.5834 -5.5505 -5.5505 -5.2412 -5.2412 -0.9755 -0.9755 -0.5259 -0.5259 -0.4339 -0.4339 0.4513 0.4513 0.6460 0.6460 0.6786 0.6786 0.7930 0.7930 0.8789 0.8789 0.9092 0.9092 0.9371 0.9371 1.0000 1.0000 1.0445 1.0445 1.0590 1.0590 1.0860 1.0860 1.2195 1.2195 1.2449 1.2449 1.3464 1.3464 3.6616 3.6616 8.0072 8.0072 9.0169 9.0169 9.7659 9.7659 10.3213 10.3213 10.9158 10.9158 10.9871 10.9871 11.0988 11.0988 11.8689 11.8689 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8284 PWs) bands (ev): -23.2828 -23.2828 -21.7802 -21.7802 -21.7721 -21.7721 -19.4254 -19.4254 -19.4237 -19.4237 -18.0678 -18.0678 -17.7989 -17.7989 -17.7913 -17.7913 -17.7869 -17.7869 -17.7617 -17.7617 -17.7504 -17.7504 -16.1733 -16.1733 -15.7097 -15.7097 -15.7035 -15.7035 -7.0841 -7.0841 -6.8557 -6.8557 -6.7933 -6.7933 -6.4818 -6.4818 -6.4355 -6.4355 -5.6356 -5.6356 -5.6062 -5.6062 -5.5744 -5.5744 -5.5531 -5.5531 -5.2293 -5.2293 -0.9982 -0.9982 -0.5654 -0.5654 -0.4070 -0.4070 0.5095 0.5095 0.6016 0.6016 0.6363 0.6363 0.8031 0.8031 0.8862 0.8862 0.9401 0.9401 0.9760 0.9760 0.9841 0.9841 1.0356 1.0356 1.0773 1.0773 1.1181 1.1181 1.2709 1.2709 1.2999 1.2999 1.3258 1.3258 3.6521 3.6521 7.9617 7.9617 8.9138 8.9138 9.6843 9.6843 10.0824 10.0824 10.7779 10.7779 10.9560 10.9560 11.2916 11.2916 11.8400 11.8402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 8299 PWs) bands (ev): -23.2826 -23.2826 -21.7770 -21.7770 -21.7745 -21.7745 -19.4247 -19.4247 -19.4224 -19.4224 -18.0685 -18.0685 -17.7986 -17.7986 -17.7920 -17.7920 -17.7845 -17.7845 -17.7680 -17.7680 -17.7552 -17.7552 -16.1732 -16.1732 -15.7073 -15.7073 -15.7024 -15.7024 -7.0676 -7.0676 -6.8402 -6.8402 -6.7972 -6.7972 -6.4574 -6.4574 -6.4463 -6.4463 -5.6230 -5.6230 -5.6014 -5.6014 -5.5617 -5.5617 -5.5501 -5.5501 -5.2527 -5.2527 -0.9573 -0.9573 -0.5134 -0.5134 -0.3925 -0.3925 0.4592 0.4592 0.5742 0.5742 0.7293 0.7293 0.7733 0.7733 0.8785 0.8785 0.9136 0.9136 0.9497 0.9497 0.9605 0.9605 0.9868 0.9868 1.0238 1.0238 1.0602 1.0602 1.1415 1.1415 1.2406 1.2406 1.3112 1.3112 3.6772 3.6772 8.1199 8.1199 9.2665 9.2665 9.7066 9.7066 10.7439 10.7439 11.0046 11.0046 11.1586 11.1586 11.2776 11.2776 11.7829 11.7829 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 8304 PWs) bands (ev): -23.2826 -23.2826 -21.7763 -21.7763 -21.7753 -21.7753 -19.4254 -19.4254 -19.4239 -19.4239 -18.0747 -18.0747 -17.7991 -17.7991 -17.7958 -17.7958 -17.7802 -17.7802 -17.7584 -17.7584 -17.7505 -17.7505 -16.1732 -16.1732 -15.7097 -15.7097 -15.7061 -15.7061 -7.0855 -7.0855 -6.8612 -6.8612 -6.7876 -6.7876 -6.4589 -6.4589 -6.4482 -6.4482 -5.6130 -5.6130 -5.5990 -5.5990 -5.5706 -5.5706 -5.5608 -5.5608 -5.1843 -5.1843 -1.0198 -1.0198 -0.5820 -0.5820 -0.4697 -0.4697 0.5203 0.5203 0.5742 0.5742 0.6730 0.6730 0.7934 0.7934 0.8677 0.8677 0.8861 0.8861 0.9463 0.9463 1.0137 1.0137 1.0366 1.0366 1.0513 1.0513 1.1178 1.1178 1.2155 1.2155 1.2551 1.2551 1.2880 1.2880 3.7436 3.7436 8.0320 8.0320 9.1971 9.1971 9.6733 9.6733 10.4536 10.4536 11.0718 11.0718 11.3110 11.3110 11.4068 11.4068 11.6475 11.6475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 8299 PWs) bands (ev): -23.2826 -23.2826 -21.7770 -21.7770 -21.7745 -21.7745 -19.4247 -19.4247 -19.4224 -19.4224 -18.0685 -18.0685 -17.7986 -17.7986 -17.7920 -17.7920 -17.7845 -17.7845 -17.7680 -17.7680 -17.7552 -17.7552 -16.1732 -16.1732 -15.7073 -15.7073 -15.7024 -15.7024 -7.0676 -7.0676 -6.8402 -6.8402 -6.7972 -6.7972 -6.4574 -6.4574 -6.4463 -6.4463 -5.6230 -5.6230 -5.6014 -5.6014 -5.5617 -5.5617 -5.5501 -5.5501 -5.2527 -5.2527 -0.9573 -0.9573 -0.5134 -0.5134 -0.3925 -0.3925 0.4592 0.4592 0.5742 0.5742 0.7293 0.7293 0.7733 0.7733 0.8785 0.8785 0.9136 0.9136 0.9497 0.9497 0.9605 0.9605 0.9868 0.9868 1.0238 1.0238 1.0602 1.0602 1.1415 1.1415 1.2406 1.2406 1.3112 1.3112 3.6772 3.6772 8.1199 8.1199 9.2665 9.2665 9.7066 9.7066 10.7439 10.7439 11.0046 11.0046 11.1586 11.1586 11.2776 11.2776 11.7828 11.7828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 8268 PWs) bands (ev): -23.2826 -23.2826 -21.7772 -21.7772 -21.7741 -21.7741 -19.4239 -19.4239 -19.4218 -19.4218 -18.0645 -18.0645 -17.8004 -17.8004 -17.7893 -17.7893 -17.7831 -17.7831 -17.7701 -17.7701 -17.7644 -17.7644 -16.1732 -16.1732 -15.7036 -15.7036 -15.7024 -15.7024 -7.0594 -7.0594 -6.8273 -6.8273 -6.7988 -6.7988 -6.4541 -6.4541 -6.4469 -6.4469 -5.6248 -5.6248 -5.6056 -5.6056 -5.5541 -5.5541 -5.5467 -5.5467 -5.2977 -5.2977 -0.9014 -0.9014 -0.4491 -0.4491 -0.3849 -0.3849 0.3919 0.3919 0.6584 0.6584 0.7340 0.7340 0.7388 0.7388 0.8859 0.8859 0.9053 0.9053 0.9271 0.9271 0.9520 0.9520 0.9747 0.9747 0.9918 0.9918 1.0620 1.0620 1.1322 1.1322 1.1635 1.1635 1.3438 1.3438 3.6332 3.6332 8.1651 8.1651 9.2797 9.2797 9.8256 9.8256 10.7312 10.7313 10.9683 10.9683 11.1694 11.1694 11.4408 11.4408 11.6545 11.6545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4676 ev ! total energy = -625.11191004 Ry Harris-Foulkes estimate = -625.11191005 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.62724888 Ry hartree contribution = 198.91592066 Ry xc contribution = -140.30471332 Ry ewald contribution = -372.09586850 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KRb2BiF6.save init_run : 3.38s CPU 3.56s WALL ( 1 calls) electrons : 82.47s CPU 83.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.80s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 70.66s CPU 71.37s WALL ( 8 calls) sum_band : 10.34s CPU 10.47s WALL ( 8 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 9 calls) v_h : 0.02s CPU 0.02s WALL ( 9 calls) v_xc : 0.14s CPU 0.14s WALL ( 9 calls) newd : 1.22s CPU 1.28s WALL ( 9 calls) mix_rho : 0.11s CPU 0.11s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 323 calls) cegterg : 69.70s CPU 70.30s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.82s WALL ( 152 calls) addusdens : 1.06s CPU 1.07s WALL ( 8 calls) Called by *egterg: h_psi : 42.11s CPU 42.76s WALL ( 772 calls) s_psi : 1.55s CPU 1.57s WALL ( 772 calls) g_psi : 0.03s CPU 0.04s WALL ( 601 calls) cdiaghg : 23.11s CPU 23.13s WALL ( 753 calls) cegterg:over : 2.29s CPU 2.24s WALL ( 601 calls) cegterg:upda : 1.35s CPU 1.36s WALL ( 601 calls) cegterg:last : 0.43s CPU 0.47s WALL ( 152 calls) cdiaghg:chol : 0.75s CPU 0.78s WALL ( 753 calls) cdiaghg:inve : 0.58s CPU 0.58s WALL ( 753 calls) cdiaghg:para : 1.45s CPU 1.41s WALL ( 1506 calls) Called by h_psi: h_psi:vloc : 38.36s CPU 38.91s WALL ( 772 calls) h_psi:vnl : 3.70s CPU 3.77s WALL ( 772 calls) add_vuspsi : 1.82s CPU 1.83s WALL ( 772 calls) General routines calbec : 2.54s CPU 2.62s WALL ( 924 calls) fft : 0.41s CPU 0.43s WALL ( 263 calls) ffts : 0.05s CPU 0.03s WALL ( 68 calls) fftw : 43.31s CPU 43.75s WALL ( 197948 calls) interpolate : 0.14s CPU 0.15s WALL ( 68 calls) Parallel routines fft_scatter : 31.96s CPU 32.14s WALL ( 198279 calls) PWSCF : 1m34.59s CPU 1m38.09s WALL This run was terminated on: 1:31: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=