Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3:36 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 48 13 2691 1334 203 Max 78 49 14 2695 1356 207 Sum 2773 1759 499 96905 48455 7391 bravais-lattice index = 14 lattice parameter (alat) = 11.2859 a.u. unit-cell volume = 1016.4587 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.285867 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 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Rb 9.00 85.46780 Rb( 1.00) Si 4.00 28.08550 Si( 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: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 48455 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 342, 76) NL pseudopotentials 0.49 Mb ( 171, 186) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2693) G-vector shells 0.00 Mb ( 624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 342, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.43 Mb ( 186, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.95375, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 10.0 secs total energy = -422.80507074 Ry Harris-Foulkes estimate = -423.42329118 Ry estimated scf accuracy < 0.85137238 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 6.6 total cpu time spent up to now is 16.5 secs total energy = -423.03302578 Ry Harris-Foulkes estimate = -423.35826555 Ry estimated scf accuracy < 0.64259067 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 20.8 secs total energy = -423.16798875 Ry Harris-Foulkes estimate = -423.16832011 Ry estimated scf accuracy < 0.00427409 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 6.6 total cpu time spent up to now is 27.9 secs total energy = -423.16938157 Ry Harris-Foulkes estimate = -423.16957512 Ry estimated scf accuracy < 0.00036456 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 2.9 total cpu time spent up to now is 32.5 secs total energy = -423.16943257 Ry Harris-Foulkes estimate = -423.16943546 Ry estimated scf accuracy < 0.00002317 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 2.3 total cpu time spent up to now is 36.6 secs total energy = -423.16943489 Ry Harris-Foulkes estimate = -423.16943495 Ry estimated scf accuracy < 0.00000276 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 2.8 total cpu time spent up to now is 41.1 secs total energy = -423.16943546 Ry Harris-Foulkes estimate = -423.16943555 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 2.7 total cpu time spent up to now is 46.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5985 PWs) bands (ev): -21.6509 -21.6509 -21.4344 -21.4344 -20.8384 -20.8384 -19.7213 -19.7213 -19.7187 -19.7187 -19.7187 -19.7187 -19.1658 -19.1658 -19.1658 -19.1658 -6.4316 -6.4316 -6.1838 -6.1838 -5.6508 -5.6508 -5.6508 -5.6508 -5.3512 -5.3512 -5.3512 -5.3512 -5.0411 -5.0411 -2.8602 -2.8602 -2.8258 -2.8258 -2.8258 -2.8258 -1.5239 -1.5239 -1.4416 -1.4416 -1.4416 -1.4416 -0.9202 -0.9202 -0.9202 -0.9202 -0.0773 -0.0773 -0.0773 -0.0773 -0.0474 -0.0474 0.0367 0.0367 0.1239 0.1239 0.1239 0.1239 0.7786 0.7786 0.8117 0.8117 0.8117 0.8117 8.0956 8.0956 10.7028 10.7028 10.7028 10.7028 11.3927 11.3927 11.3927 11.3927 11.4004 11.4004 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 0.2449 ( 6060 PWs) bands (ev): -21.6153 -21.6153 -21.4396 -21.4396 -20.8769 -20.8769 -19.7202 -19.7202 -19.7178 -19.7178 -19.7173 -19.7173 -19.1684 -19.1684 -19.1684 -19.1684 -6.3796 -6.3796 -6.1832 -6.1832 -5.6017 -5.6017 -5.5644 -5.5644 -5.3536 -5.3536 -5.3522 -5.3522 -4.9649 -4.9649 -2.9082 -2.9082 -2.8350 -2.8350 -2.8200 -2.8200 -1.6038 -1.6038 -1.5234 -1.5234 -1.4856 -1.4856 -0.9483 -0.9483 -0.9481 -0.9481 -0.1047 -0.1047 -0.0925 -0.0925 -0.0493 -0.0493 -0.0458 -0.0458 0.0640 0.0640 0.1119 0.1119 0.7541 0.7541 0.7864 0.7864 0.7905 0.7905 8.5387 8.5387 10.9588 10.9588 10.9625 10.9625 11.2317 11.2317 11.6752 11.6752 11.6811 11.6811 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 0.4899 ( 6077 PWs) bands (ev): -21.5369 -21.5369 -21.4617 -21.4617 -20.9460 -20.9460 -19.7188 -19.7188 -19.7159 -19.7159 -19.7148 -19.7148 -19.1726 -19.1726 -19.1726 -19.1726 -6.2762 -6.2762 -6.1993 -6.1993 -5.4928 -5.4928 -5.4130 -5.4130 -5.3819 -5.3819 -5.3403 -5.3403 -4.8522 -4.8522 -3.0223 -3.0223 -2.8153 -2.8153 -2.8099 -2.8099 -1.8204 -1.8204 -1.5873 -1.5873 -1.5592 -1.5592 -0.9963 -0.9963 -0.9953 -0.9953 -0.2390 -0.2390 -0.1484 -0.1484 -0.1363 -0.1363 -0.0231 -0.0231 0.0368 0.0368 0.0965 0.0965 0.7136 0.7136 0.7463 0.7463 0.7567 0.7567 9.5837 9.5837 10.7065 10.7065 11.5712 11.5712 11.5808 11.5808 12.2168 12.2168 12.2197 12.2197 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 0.2309-0.0816 ( 6060 PWs) bands (ev): -21.6153 -21.6153 -21.4396 -21.4396 -20.8769 -20.8769 -19.7202 -19.7202 -19.7178 -19.7178 -19.7173 -19.7173 -19.1684 -19.1684 -19.1684 -19.1684 -6.3796 -6.3796 -6.1832 -6.1832 -5.6017 -5.6017 -5.5644 -5.5644 -5.3536 -5.3536 -5.3522 -5.3522 -4.9649 -4.9649 -2.9082 -2.9082 -2.8350 -2.8350 -2.8200 -2.8200 -1.6038 -1.6038 -1.5234 -1.5234 -1.4856 -1.4856 -0.9483 -0.9483 -0.9481 -0.9481 -0.1047 -0.1047 -0.0925 -0.0925 -0.0493 -0.0493 -0.0458 -0.0458 0.0640 0.0640 0.1119 0.1119 0.7541 0.7541 0.7864 0.7864 0.7905 0.7905 8.5387 8.5387 10.9588 10.9588 10.9625 10.9625 11.2317 11.2317 11.6752 11.6752 11.6811 11.6811 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 0.2309 0.1633 ( 6066 PWs) bands (ev): -21.6037 -21.6037 -21.4398 -21.4398 -20.8908 -20.8908 -19.7228 -19.7228 -19.7210 -19.7210 -19.7104 -19.7104 -19.1737 -19.1737 -19.1648 -19.1648 -6.3651 -6.3651 -6.1820 -6.1820 -5.5950 -5.5950 -5.5262 -5.5262 -5.3811 -5.3811 -5.3160 -5.3160 -4.9449 -4.9449 -2.8738 -2.8738 -2.8581 -2.8581 -2.8468 -2.8468 -1.6289 -1.6289 -1.5354 -1.5354 -1.5176 -1.5176 -0.9985 -0.9985 -0.9183 -0.9183 -0.1157 -0.1157 -0.0849 -0.0849 -0.0686 -0.0686 -0.0615 -0.0615 0.0578 0.0578 0.0898 0.0898 0.7389 0.7389 0.7670 0.7670 0.8008 0.8008 8.6777 8.6777 10.9319 10.9319 10.9931 10.9931 11.3633 11.3633 11.7739 11.7739 11.7891 11.7891 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 0.2309 0.4082 ( 6085 PWs) bands (ev): -21.5402 -21.5402 -21.4513 -21.4513 -20.9541 -20.9541 -19.7223 -19.7223 -19.7204 -19.7204 -19.7064 -19.7064 -19.1788 -19.1788 -19.1670 -19.1670 -6.2861 -6.2861 -6.1871 -6.1871 -5.5165 -5.5165 -5.4016 -5.4016 -5.3781 -5.3781 -5.2981 -5.2981 -4.8527 -4.8527 -2.9606 -2.9606 -2.8649 -2.8649 -2.8254 -2.8254 -1.7913 -1.7913 -1.6199 -1.6199 -1.5873 -1.5873 -1.0557 -1.0557 -0.9460 -0.9460 -0.1986 -0.1986 -0.1557 -0.1557 -0.1019 -0.1019 -0.0566 -0.0566 0.0130 0.0130 0.0627 0.0627 0.7005 0.7005 0.7292 0.7292 0.7760 0.7760 9.5037 9.5037 10.9419 10.9419 11.3163 11.3163 11.6136 11.6136 11.9315 11.9316 12.2825 12.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.5715 ( 6069 PWs) bands (ev): -21.4982 -21.4982 -21.4706 -21.4706 -20.9811 -20.9811 -19.7192 -19.7192 -19.7165 -19.7165 -19.7116 -19.7116 -19.1764 -19.1764 -19.1720 -19.1720 -6.2334 -6.2334 -6.2092 -6.2092 -5.4493 -5.4493 -5.4281 -5.4281 -5.3276 -5.3276 -5.3000 -5.3000 -4.8186 -4.8186 -3.0034 -3.0034 -2.8510 -2.8510 -2.8269 -2.8269 -1.8403 -1.8403 -1.6905 -1.6905 -1.6028 -1.6028 -1.0364 -1.0364 -0.9961 -0.9961 -0.2096 -0.2096 -0.1493 -0.1493 -0.1364 -0.1364 -0.0483 -0.0483 -0.0347 -0.0347 0.0592 0.0592 0.6946 0.6946 0.7274 0.7274 0.7454 0.7454 10.1453 10.1453 10.6813 10.6813 11.4020 11.4020 11.9190 11.9191 11.9624 11.9624 12.2750 12.2750 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 0.2309-0.3266 ( 6057 PWs) bands (ev): -21.5651 -21.5651 -21.4480 -21.4480 -20.9283 -20.9283 -19.7197 -19.7197 -19.7167 -19.7167 -19.7146 -19.7146 -19.1729 -19.1729 -19.1700 -19.1700 -6.3136 -6.3136 -6.1858 -6.1858 -5.5388 -5.5388 -5.4475 -5.4475 -5.3852 -5.3852 -5.3162 -5.3162 -4.8851 -4.8851 -2.9468 -2.9468 -2.8746 -2.8746 -2.8037 -2.8037 -1.7152 -1.7152 -1.6138 -1.6138 -1.5496 -1.5496 -0.9971 -0.9971 -0.9698 -0.9698 -0.1528 -0.1528 -0.1243 -0.1243 -0.0927 -0.0927 -0.0569 -0.0569 0.0081 0.0081 0.0812 0.0812 0.7237 0.7237 0.7552 0.7552 0.7661 0.7661 9.1757 9.1757 11.0072 11.0072 11.3815 11.3815 11.4622 11.4622 11.7199 11.7199 12.1106 12.1106 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 0.4619-0.1633 ( 6077 PWs) bands (ev): -21.5369 -21.5369 -21.4617 -21.4617 -20.9460 -20.9460 -19.7188 -19.7188 -19.7159 -19.7159 -19.7148 -19.7148 -19.1726 -19.1726 -19.1726 -19.1726 -6.2762 -6.2762 -6.1993 -6.1993 -5.4928 -5.4928 -5.4130 -5.4130 -5.3819 -5.3819 -5.3403 -5.3403 -4.8522 -4.8522 -3.0223 -3.0223 -2.8153 -2.8153 -2.8099 -2.8099 -1.8204 -1.8204 -1.5873 -1.5873 -1.5592 -1.5592 -0.9963 -0.9963 -0.9953 -0.9953 -0.2390 -0.2390 -0.1484 -0.1484 -0.1363 -0.1363 -0.0231 -0.0231 0.0368 0.0368 0.0965 0.0965 0.7136 0.7136 0.7463 0.7463 0.7567 0.7567 9.5837 9.5837 10.7065 10.7065 11.5712 11.5712 11.5808 11.5808 12.2168 12.2168 12.2197 12.2197 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 0.4619 0.0816 ( 6085 PWs) bands (ev): -21.5402 -21.5402 -21.4513 -21.4513 -20.9541 -20.9541 -19.7223 -19.7223 -19.7204 -19.7204 -19.7064 -19.7064 -19.1788 -19.1788 -19.1670 -19.1670 -6.2861 -6.2861 -6.1871 -6.1871 -5.5165 -5.5165 -5.4016 -5.4016 -5.3781 -5.3781 -5.2981 -5.2981 -4.8527 -4.8527 -2.9606 -2.9606 -2.8649 -2.8649 -2.8254 -2.8254 -1.7913 -1.7913 -1.6199 -1.6199 -1.5873 -1.5873 -1.0557 -1.0557 -0.9460 -0.9460 -0.1986 -0.1986 -0.1557 -0.1557 -0.1019 -0.1019 -0.0566 -0.0566 0.0130 0.0130 0.0627 0.0627 0.7005 0.7005 0.7292 0.7292 0.7760 0.7760 9.5037 9.5037 10.9419 10.9419 11.3163 11.3163 11.6136 11.6136 11.9315 11.9315 12.2824 12.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.3266 ( 6078 PWs) bands (ev): -21.5082 -21.5082 -21.4486 -21.4486 -20.9944 -20.9944 -19.7261 -19.7261 -19.7245 -19.7245 -19.6959 -19.6959 -19.1867 -19.1867 -19.1631 -19.1631 -6.2596 -6.2596 -6.1808 -6.1808 -5.4999 -5.4999 -5.4031 -5.4031 -5.2898 -5.2898 -5.2578 -5.2578 -4.8114 -4.8114 -2.9149 -2.9149 -2.9081 -2.9081 -2.8584 -2.8584 -1.9026 -1.9026 -1.6425 -1.6425 -1.6169 -1.6169 -1.1403 -1.1403 -0.9145 -0.9145 -0.2925 -0.2925 -0.1852 -0.1852 -0.0970 -0.0970 -0.0763 -0.0763 0.0283 0.0283 0.0407 0.0407 0.6646 0.6646 0.6932 0.6932 0.7923 0.7923 9.9580 9.9580 10.7830 10.7830 11.3341 11.3341 11.6381 11.6381 11.7926 11.7926 12.6408 12.6408 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 0.4619-0.6532 ( 6046 PWs) bands (ev): -21.4809 -21.4809 -21.4593 -21.4593 -21.0137 -21.0137 -19.7240 -19.7240 -19.7222 -19.7222 -19.6992 -19.6992 -19.1852 -19.1852 -19.1661 -19.1661 -6.2292 -6.2292 -6.1914 -6.1914 -5.4635 -5.4635 -5.4114 -5.4114 -5.2715 -5.2715 -5.2466 -5.2466 -4.7923 -4.7923 -2.9456 -2.9456 -2.8891 -2.8891 -2.8677 -2.8677 -1.9064 -1.9064 -1.7155 -1.7155 -1.6360 -1.6360 -1.1272 -1.1272 -0.9449 -0.9449 -0.2552 -0.2552 -0.1759 -0.1759 -0.1135 -0.1135 -0.0770 -0.0770 -0.0339 -0.0339 0.0356 0.0356 0.6627 0.6627 0.6916 0.6916 0.7717 0.7717 10.5492 10.5492 10.6890 10.6890 11.2753 11.2753 11.5821 11.5821 11.7805 11.7805 12.6930 12.6938 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 0.4619-0.4082 ( 6069 PWs) bands (ev): -21.4982 -21.4982 -21.4706 -21.4706 -20.9811 -20.9811 -19.7192 -19.7192 -19.7165 -19.7165 -19.7116 -19.7116 -19.1764 -19.1764 -19.1720 -19.1720 -6.2334 -6.2334 -6.2092 -6.2092 -5.4493 -5.4493 -5.4281 -5.4281 -5.3276 -5.3276 -5.3000 -5.3000 -4.8186 -4.8186 -3.0034 -3.0034 -2.8510 -2.8510 -2.8269 -2.8269 -1.8403 -1.8403 -1.6905 -1.6905 -1.6028 -1.6028 -1.0364 -1.0364 -0.9961 -0.9961 -0.2096 -0.2096 -0.1493 -0.1493 -0.1364 -0.1364 -0.0483 -0.0483 -0.0347 -0.0347 0.0592 0.0592 0.6946 0.6946 0.7274 0.7274 0.7454 0.7454 10.1453 10.1453 10.6813 10.6813 11.4020 11.4020 11.9190 11.9191 11.9624 11.9624 12.2750 12.2751 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 = 0.2000 0.3464-0.2449 ( 6085 PWs) bands (ev): -21.5402 -21.5402 -21.4513 -21.4513 -20.9541 -20.9541 -19.7223 -19.7223 -19.7204 -19.7204 -19.7064 -19.7064 -19.1788 -19.1788 -19.1670 -19.1670 -6.2861 -6.2861 -6.1871 -6.1871 -5.5165 -5.5165 -5.4016 -5.4016 -5.3781 -5.3781 -5.2981 -5.2981 -4.8527 -4.8527 -2.9606 -2.9606 -2.8649 -2.8649 -2.8254 -2.8254 -1.7913 -1.7913 -1.6199 -1.6199 -1.5873 -1.5873 -1.0557 -1.0557 -0.9460 -0.9460 -0.1986 -0.1986 -0.1557 -0.1557 -0.1019 -0.1019 -0.0566 -0.0566 0.0130 0.0130 0.0627 0.0627 0.7005 0.7005 0.7292 0.7292 0.7760 0.7760 9.5037 9.5037 10.9419 10.9419 11.3163 11.3163 11.6136 11.6136 11.9315 11.9315 12.2824 12.2825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6057 PWs) bands (ev): -21.5651 -21.5651 -21.4480 -21.4480 -20.9283 -20.9283 -19.7197 -19.7197 -19.7167 -19.7167 -19.7146 -19.7146 -19.1729 -19.1729 -19.1700 -19.1700 -6.3136 -6.3136 -6.1858 -6.1858 -5.5388 -5.5388 -5.4475 -5.4475 -5.3852 -5.3852 -5.3162 -5.3162 -4.8851 -4.8851 -2.9468 -2.9468 -2.8746 -2.8746 -2.8037 -2.8037 -1.7152 -1.7152 -1.6138 -1.6138 -1.5496 -1.5496 -0.9971 -0.9971 -0.9698 -0.9698 -0.1528 -0.1528 -0.1243 -0.1243 -0.0927 -0.0927 -0.0569 -0.0569 0.0081 0.0081 0.0812 0.0812 0.7237 0.7237 0.7552 0.7552 0.7661 0.7661 9.1757 9.1757 11.0072 11.0072 11.3815 11.3815 11.4622 11.4622 11.7199 11.7199 12.1106 12.1106 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 = 0.2000 0.3464-0.7348 ( 6052 PWs) bands (ev): -21.4901 -21.4901 -21.4611 -21.4611 -21.0012 -21.0012 -19.7249 -19.7249 -19.7152 -19.7152 -19.7060 -19.7060 -19.1813 -19.1813 -19.1688 -19.1688 -6.2325 -6.2325 -6.1961 -6.1961 -5.4613 -5.4613 -5.4137 -5.4137 -5.2949 -5.2949 -5.2663 -5.2663 -4.8038 -4.8038 -2.9507 -2.9507 -2.8946 -2.8946 -2.8504 -2.8504 -1.8420 -1.8420 -1.7461 -1.7461 -1.6272 -1.6272 -1.0862 -1.0862 -0.9693 -0.9693 -0.1932 -0.1932 -0.1575 -0.1575 -0.1228 -0.1228 -0.0712 -0.0712 -0.0626 -0.0626 0.0316 0.0316 0.6707 0.6707 0.7179 0.7179 0.7530 0.7530 10.2655 10.2655 10.9210 10.9210 11.2856 11.2856 11.6625 11.6625 11.9540 11.9540 12.3105 12.3105 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 = 0.2000-0.5774 0.0816 ( 6069 PWs) bands (ev): -21.4982 -21.4982 -21.4706 -21.4706 -20.9811 -20.9811 -19.7192 -19.7192 -19.7165 -19.7165 -19.7116 -19.7116 -19.1764 -19.1764 -19.1720 -19.1720 -6.2334 -6.2334 -6.2092 -6.2092 -5.4493 -5.4493 -5.4281 -5.4281 -5.3276 -5.3276 -5.3000 -5.3000 -4.8186 -4.8186 -3.0034 -3.0034 -2.8510 -2.8510 -2.8269 -2.8269 -1.8403 -1.8403 -1.6905 -1.6905 -1.6028 -1.6028 -1.0364 -1.0364 -0.9961 -0.9961 -0.2096 -0.2096 -0.1493 -0.1493 -0.1364 -0.1364 -0.0483 -0.0483 -0.0347 -0.0347 0.0592 0.0592 0.6946 0.6946 0.7274 0.7274 0.7454 0.7454 10.1453 10.1453 10.6813 10.6813 11.4020 11.4020 11.9190 11.9191 11.9624 11.9624 12.2751 12.2751 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 = 0.2000-0.5774 0.5715 ( 6052 PWs) bands (ev): -21.4901 -21.4901 -21.4611 -21.4611 -21.0012 -21.0012 -19.7249 -19.7249 -19.7152 -19.7152 -19.7060 -19.7060 -19.1813 -19.1813 -19.1688 -19.1688 -6.2325 -6.2325 -6.1961 -6.1961 -5.4613 -5.4613 -5.4137 -5.4137 -5.2949 -5.2949 -5.2663 -5.2663 -4.8038 -4.8038 -2.9507 -2.9507 -2.8946 -2.8946 -2.8504 -2.8504 -1.8420 -1.8420 -1.7461 -1.7461 -1.6272 -1.6272 -1.0862 -1.0862 -0.9693 -0.9693 -0.1932 -0.1932 -0.1575 -0.1575 -0.1228 -0.1228 -0.0712 -0.0712 -0.0626 -0.0626 0.0316 0.0316 0.6707 0.6707 0.7179 0.7179 0.7530 0.7530 10.2655 10.2655 10.9210 10.9210 11.2856 11.2856 11.6625 11.6625 11.9540 11.9540 12.3105 12.3105 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 = 0.2000-0.5774-0.4082 ( 6046 PWs) bands (ev): -21.4809 -21.4809 -21.4593 -21.4593 -21.0137 -21.0137 -19.7240 -19.7240 -19.7222 -19.7222 -19.6992 -19.6992 -19.1852 -19.1852 -19.1661 -19.1661 -6.2292 -6.2292 -6.1914 -6.1914 -5.4635 -5.4635 -5.4114 -5.4114 -5.2715 -5.2715 -5.2466 -5.2466 -4.7923 -4.7923 -2.9456 -2.9456 -2.8891 -2.8891 -2.8677 -2.8677 -1.9064 -1.9064 -1.7155 -1.7155 -1.6360 -1.6360 -1.1272 -1.1272 -0.9449 -0.9449 -0.2552 -0.2552 -0.1759 -0.1759 -0.1135 -0.1135 -0.0770 -0.0770 -0.0339 -0.0339 0.0356 0.0356 0.6627 0.6627 0.6916 0.6916 0.7717 0.7717 10.5492 10.5492 10.6890 10.6890 11.2753 11.2753 11.5821 11.5821 11.7805 11.7805 12.6930 12.6935 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 4.1212 ev ! total energy = -423.16943551 Ry Harris-Foulkes estimate = -423.16943551 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -229.03679207 Ry hartree contribution = 148.34093770 Ry xc contribution = -103.27012714 Ry ewald contribution = -239.20345399 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2SiF6.save init_run : 1.72s CPU 1.90s WALL ( 1 calls) electrons : 41.12s CPU 41.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.44s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 34.90s CPU 35.37s WALL ( 8 calls) sum_band : 5.42s CPU 5.48s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.75s CPU 0.79s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.11s WALL ( 323 calls) cegterg : 33.84s CPU 34.15s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.62s WALL ( 152 calls) addusdens : 0.59s CPU 0.59s WALL ( 8 calls) Called by *egterg: h_psi : 22.23s CPU 22.45s WALL ( 779 calls) s_psi : 1.21s CPU 1.20s WALL ( 779 calls) g_psi : 0.05s CPU 0.04s WALL ( 608 calls) cdiaghg : 8.16s CPU 8.28s WALL ( 760 calls) cegterg:over : 1.11s CPU 1.18s WALL ( 608 calls) cegterg:upda : 1.05s CPU 1.00s WALL ( 608 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 152 calls) cdiaghg:chol : 0.50s CPU 0.49s WALL ( 760 calls) cdiaghg:inve : 0.40s CPU 0.33s WALL ( 760 calls) cdiaghg:para : 0.60s CPU 0.59s WALL ( 1520 calls) Called by h_psi: h_psi:vloc : 19.50s CPU 19.70s WALL ( 779 calls) h_psi:vnl : 2.65s CPU 2.67s WALL ( 779 calls) add_vuspsi : 1.35s CPU 1.34s WALL ( 779 calls) General routines calbec : 1.74s CPU 1.77s WALL ( 931 calls) fft : 0.08s CPU 0.10s WALL ( 263 calls) ffts : 0.03s CPU 0.02s WALL ( 68 calls) fftw : 21.55s CPU 21.81s WALL ( 153896 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 6.10s CPU 6.39s WALL ( 154227 calls) PWSCF : 46.41s CPU 48.46s WALL This run was terminated on: 18: 4:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=