Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2:17 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 158 65 18 7889 2094 310 Max 159 66 19 7892 2113 314 Sum 5695 2371 661 284049 75745 11191 bravais-lattice index = 14 lattice parameter (alat) = 11.3153 a.u. unit-cell volume = 1024.4224 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 646.0000 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)= 11.315264 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 3 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. # 4 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) Na 9.00 22.98980 Na( 1.00) Rb 9.00 85.46780 Rb( 1.00) V 13.00 50.94150 V( 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: 284049 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 75745 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 536, 98) NL pseudopotentials 0.82 Mb ( 268, 200) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 7892) G-vector shells 0.01 Mb ( 1303) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 536, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.60 Mb ( 200, 2, 98) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 81.94710, renormalised to 82.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 81.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 14.7 secs total energy = -653.95974599 Ry Harris-Foulkes estimate = -654.91546493 Ry estimated scf accuracy < 1.24268379 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.8 total cpu time spent up to now is 24.4 secs total energy = -653.28998630 Ry Harris-Foulkes estimate = -655.37064098 Ry estimated scf accuracy < 6.05413316 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.2 total cpu time spent up to now is 33.1 secs total energy = -654.52531347 Ry Harris-Foulkes estimate = -654.72661691 Ry estimated scf accuracy < 0.60168742 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 3.1 total cpu time spent up to now is 40.4 secs total energy = -654.59007563 Ry Harris-Foulkes estimate = -654.60761053 Ry estimated scf accuracy < 0.04638295 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 4.6 total cpu time spent up to now is 49.0 secs total energy = -654.59917340 Ry Harris-Foulkes estimate = -654.59932328 Ry estimated scf accuracy < 0.00042649 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 6.5 total cpu time spent up to now is 61.8 secs total energy = -654.59929049 Ry Harris-Foulkes estimate = -654.59961298 Ry estimated scf accuracy < 0.00435332 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 68.2 secs total energy = -654.59945283 Ry Harris-Foulkes estimate = -654.59945866 Ry estimated scf accuracy < 0.00003615 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 75.1 secs total energy = -654.59945472 Ry Harris-Foulkes estimate = -654.59945741 Ry estimated scf accuracy < 0.00000693 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 83.2 secs total energy = -654.59945633 Ry Harris-Foulkes estimate = -654.59945649 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 90.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9409 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6414 -32.6414 -31.8205 -31.8205 -31.8205 -31.8205 -19.9970 -19.9970 -19.9019 -19.9019 -17.4361 -17.4361 -17.2474 -17.2474 -17.1986 -17.1986 -17.1986 -17.1986 -17.1092 -17.1092 -17.1092 -17.1092 -16.4833 -16.4833 -16.3410 -16.3410 -16.3410 -16.3410 -4.9176 -4.9176 -4.6626 -4.6626 -4.1331 -4.1331 -4.1331 -4.1331 -3.8172 -3.8172 -3.8172 -3.8172 -0.4250 -0.4250 0.3710 0.3710 0.3710 0.3710 0.7335 0.7335 0.7677 0.7677 0.7677 0.7677 0.7742 0.7742 0.8583 0.8583 0.8583 0.8583 1.7445 1.7445 1.7445 1.7445 1.7732 1.7732 1.9806 1.9806 2.0661 2.0661 2.0661 2.0661 2.2695 2.2695 2.3011 2.3011 2.3011 2.3011 7.5790 7.5790 7.5790 7.5790 7.6214 7.6214 9.6870 9.6870 9.7768 9.7768 9.7768 9.7768 12.0853 12.0853 12.0853 12.0853 12.6209 12.6243 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 0.9716 0.9716 0.9716 0.9716 0.6024 0.6024 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 ( 9492 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9836 -19.9836 -19.9069 -19.9069 -17.4812 -17.4812 -17.2659 -17.2659 -17.2384 -17.2384 -17.1643 -17.1643 -17.0695 -17.0695 -17.0634 -17.0634 -16.4981 -16.4981 -16.3575 -16.3575 -16.3480 -16.3480 -4.8638 -4.8638 -4.6577 -4.6577 -4.0831 -4.0831 -4.0445 -4.0445 -3.8247 -3.8247 -3.7900 -3.7900 -0.3201 -0.3201 0.3221 0.3221 0.3232 0.3232 0.6262 0.6262 0.7129 0.7129 0.7984 0.7984 0.8321 0.8321 0.8349 0.8349 0.8487 0.8487 1.6794 1.6794 1.6921 1.6921 1.7911 1.7911 1.8086 1.8086 1.9844 1.9844 2.0329 2.0329 2.2104 2.2104 2.2394 2.2394 2.2565 2.2565 7.5957 7.5957 7.6004 7.6004 7.6412 7.6412 9.7491 9.7491 9.7492 9.7492 10.1547 10.1547 12.3712 12.3712 12.3743 12.3743 12.6928 12.6928 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 0.9089 0.9089 0.8761 0.8761 0.2603 0.2603 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 ( 9477 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6415 -32.6415 -31.8206 -31.8206 -31.8206 -31.8206 -19.9529 -19.9529 -19.9237 -19.9237 -17.5362 -17.5362 -17.2979 -17.2979 -17.2763 -17.2763 -17.1023 -17.1023 -17.0233 -17.0233 -17.0151 -17.0151 -16.5264 -16.5264 -16.3838 -16.3838 -16.3596 -16.3596 -4.7536 -4.7536 -4.6742 -4.6742 -3.9709 -3.9709 -3.8670 -3.8670 -3.8635 -3.8635 -3.7672 -3.7672 -0.1146 -0.1146 0.2645 0.2645 0.2651 0.2651 0.4051 0.4051 0.5584 0.5584 0.7819 0.7819 0.8063 0.8063 0.9406 0.9406 0.9498 0.9498 1.4278 1.4278 1.5814 1.5814 1.5834 1.5834 1.8648 1.8648 1.9310 1.9310 1.9821 1.9821 2.1025 2.1025 2.1349 2.1349 2.1732 2.1732 7.6206 7.6206 7.6323 7.6323 7.6713 7.6713 9.7108 9.7108 9.7110 9.7110 11.2577 11.2577 12.3598 12.3598 13.0931 13.0931 13.1015 13.1015 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 0.6165 0.6165 0.4042 0.4042 0.0371 0.0371 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 ( 9492 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9836 -19.9836 -19.9069 -19.9069 -17.4812 -17.4812 -17.2659 -17.2659 -17.2384 -17.2384 -17.1643 -17.1643 -17.0695 -17.0695 -17.0634 -17.0634 -16.4981 -16.4981 -16.3575 -16.3575 -16.3480 -16.3480 -4.8638 -4.8638 -4.6577 -4.6577 -4.0831 -4.0831 -4.0445 -4.0445 -3.8247 -3.8247 -3.7900 -3.7900 -0.3201 -0.3201 0.3221 0.3221 0.3232 0.3232 0.6262 0.6262 0.7129 0.7129 0.7984 0.7984 0.8321 0.8321 0.8349 0.8349 0.8487 0.8487 1.6794 1.6794 1.6921 1.6921 1.7911 1.7911 1.8086 1.8086 1.9844 1.9844 2.0329 2.0329 2.2104 2.2104 2.2394 2.2394 2.2565 2.2565 7.5957 7.5957 7.6004 7.6004 7.6412 7.6412 9.7491 9.7491 9.7492 9.7492 10.1547 10.1547 12.3712 12.3712 12.3743 12.3743 12.6928 12.6928 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 0.9089 0.9089 0.8761 0.8761 0.2603 0.2603 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 ( 9497 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9801 -19.9801 -19.9074 -19.9074 -17.4768 -17.4768 -17.2528 -17.2528 -17.2233 -17.2233 -17.2016 -17.2016 -17.1077 -17.1077 -17.0310 -17.0310 -16.4979 -16.4979 -16.3608 -16.3608 -16.3412 -16.3412 -4.8492 -4.8492 -4.6530 -4.6530 -4.0767 -4.0767 -4.0079 -4.0079 -3.8146 -3.8146 -3.7874 -3.7874 -0.3013 -0.3013 0.2413 0.2413 0.3694 0.3694 0.6444 0.6444 0.7400 0.7400 0.7572 0.7572 0.8125 0.8125 0.8211 0.8211 0.8464 0.8464 1.6907 1.6907 1.7133 1.7133 1.7360 1.7360 1.7856 1.7856 1.9559 1.9559 1.9957 1.9957 2.1696 2.1696 2.1962 2.1962 2.2872 2.2872 7.5855 7.5855 7.6188 7.6188 7.6543 7.6543 9.6499 9.6499 9.7886 9.7886 10.3186 10.3186 12.3632 12.3632 12.5392 12.5392 12.7140 12.7140 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 0.9548 0.9548 0.6474 0.6474 0.1187 0.1187 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 ( 9494 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9580 -19.9580 -19.9173 -19.9173 -17.5045 -17.5045 -17.2815 -17.2815 -17.2498 -17.2498 -17.1562 -17.1562 -17.0661 -17.0661 -17.0412 -17.0412 -16.5057 -16.5057 -16.3681 -16.3681 -16.3499 -16.3499 -4.7661 -4.7661 -4.6540 -4.6540 -3.9925 -3.9925 -3.8628 -3.8628 -3.8308 -3.8308 -3.7587 -3.7587 -0.1543 -0.1543 0.1508 0.1508 0.3195 0.3195 0.4922 0.4922 0.6330 0.6330 0.7650 0.7650 0.7993 0.7993 0.8359 0.8359 0.9281 0.9281 1.5319 1.5319 1.5920 1.5920 1.6750 1.6750 1.7841 1.7841 1.8779 1.8779 1.9304 1.9304 2.0672 2.0672 2.0982 2.0982 2.2364 2.2364 7.6046 7.6046 7.6488 7.6488 7.6842 7.6842 9.5731 9.5731 9.7657 9.7657 11.1826 11.1826 12.7519 12.7519 12.8194 12.8194 13.1254 13.1254 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 0.8387 0.8387 0.1676 0.1676 0.0148 0.0148 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 ( 9493 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9385 -19.9385 -19.9321 -19.9321 -17.5254 -17.5254 -17.2916 -17.2916 -17.2586 -17.2586 -17.1275 -17.1275 -17.0675 -17.0675 -17.0189 -17.0189 -16.5149 -16.5149 -16.3761 -16.3761 -16.3540 -16.3540 -4.7042 -4.7042 -4.6838 -4.6838 -3.9108 -3.9108 -3.8810 -3.8810 -3.7954 -3.7954 -3.7634 -3.7634 -0.0258 -0.0258 0.0700 0.0700 0.2632 0.2632 0.5152 0.5152 0.5985 0.5985 0.6447 0.6447 0.7874 0.7874 0.8953 0.8953 0.9439 0.9439 1.4925 1.4925 1.5866 1.5866 1.5944 1.5944 1.8048 1.8048 1.8150 1.8150 1.9215 1.9215 2.0593 2.0593 2.1030 2.1030 2.1501 2.1501 7.6297 7.6297 7.6482 7.6482 7.6873 7.6873 9.6033 9.6033 9.7169 9.7169 11.9464 11.9464 12.3159 12.3159 13.1467 13.1467 13.4227 13.4228 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 0.4509 0.4509 0.1746 0.1746 0.0118 0.0118 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 ( 9475 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6415 -32.6415 -31.8206 -31.8206 -31.8206 -31.8206 -19.9655 -19.9655 -19.9146 -19.9146 -17.5107 -17.5107 -17.2892 -17.2892 -17.2171 -17.2171 -17.1895 -17.1895 -17.0522 -17.0522 -17.0189 -17.0189 -16.5119 -16.5119 -16.3737 -16.3737 -16.3484 -16.3484 -4.7943 -4.7943 -4.6566 -4.6566 -4.0132 -4.0132 -3.9284 -3.9284 -3.8322 -3.8322 -3.7675 -3.7675 -0.1853 -0.1853 0.2264 0.2264 0.2654 0.2654 0.5801 0.5801 0.6626 0.6626 0.7615 0.7615 0.7839 0.7839 0.8027 0.8027 0.9450 0.9450 1.5705 1.5705 1.6581 1.6581 1.6818 1.6818 1.7833 1.7833 1.8869 1.8869 1.9756 1.9756 2.1308 2.1308 2.1665 2.1665 2.2062 2.2062 7.6155 7.6155 7.6254 7.6254 7.6652 7.6652 9.7002 9.7002 9.7046 9.7046 10.8400 10.8400 12.6694 12.6694 12.8762 12.8762 12.9103 12.9103 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 0.7002 0.7002 0.5301 0.5301 0.0569 0.0569 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 ( 9477 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6415 -32.6415 -31.8206 -31.8206 -31.8205 -31.8205 -19.9529 -19.9529 -19.9237 -19.9237 -17.5362 -17.5362 -17.2979 -17.2979 -17.2763 -17.2763 -17.1023 -17.1023 -17.0233 -17.0233 -17.0151 -17.0151 -16.5264 -16.5264 -16.3838 -16.3838 -16.3596 -16.3596 -4.7536 -4.7536 -4.6742 -4.6742 -3.9709 -3.9709 -3.8670 -3.8670 -3.8635 -3.8635 -3.7672 -3.7672 -0.1146 -0.1146 0.2645 0.2645 0.2651 0.2651 0.4051 0.4051 0.5584 0.5584 0.7819 0.7819 0.8063 0.8063 0.9406 0.9406 0.9498 0.9498 1.4278 1.4278 1.5814 1.5814 1.5834 1.5834 1.8648 1.8648 1.9310 1.9310 1.9821 1.9821 2.1025 2.1025 2.1349 2.1349 2.1732 2.1732 7.6206 7.6206 7.6323 7.6323 7.6713 7.6713 9.7108 9.7108 9.7110 9.7110 11.2577 11.2577 12.3598 12.3598 13.0931 13.0931 13.1015 13.1015 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 0.6166 0.6166 0.4042 0.4042 0.0371 0.0371 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 ( 9494 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9580 -19.9580 -19.9173 -19.9173 -17.5045 -17.5045 -17.2815 -17.2815 -17.2498 -17.2498 -17.1562 -17.1562 -17.0661 -17.0661 -17.0412 -17.0412 -16.5057 -16.5057 -16.3681 -16.3681 -16.3499 -16.3499 -4.7661 -4.7661 -4.6540 -4.6540 -3.9925 -3.9925 -3.8628 -3.8628 -3.8308 -3.8308 -3.7587 -3.7587 -0.1543 -0.1543 0.1508 0.1508 0.3195 0.3195 0.4922 0.4922 0.6330 0.6330 0.7650 0.7650 0.7993 0.7993 0.8359 0.8359 0.9281 0.9281 1.5319 1.5319 1.5920 1.5920 1.6750 1.6750 1.7841 1.7841 1.8779 1.8779 1.9304 1.9304 2.0672 2.0672 2.0982 2.0982 2.2364 2.2364 7.6046 7.6046 7.6488 7.6488 7.6842 7.6842 9.5731 9.5731 9.7657 9.7657 11.1826 11.1826 12.7519 12.7519 12.8194 12.8194 13.1254 13.1254 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 0.8387 0.8387 0.1676 0.1676 0.0148 0.0148 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 ( 9497 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9522 -19.9522 -19.9163 -19.9163 -17.4586 -17.4586 -17.2523 -17.2523 -17.2288 -17.2288 -17.2063 -17.2063 -17.1106 -17.1106 -17.1054 -17.1054 -16.4846 -16.4846 -16.3494 -16.3494 -16.3414 -16.3414 -4.7413 -4.7413 -4.6381 -4.6381 -3.9820 -3.9820 -3.8081 -3.8081 -3.7733 -3.7733 -3.7380 -3.7380 -0.1958 -0.1958 0.1511 0.1511 0.3200 0.3200 0.3722 0.3722 0.7338 0.7338 0.7415 0.7415 0.7988 0.7988 0.8115 0.8115 0.9173 0.9173 1.4306 1.4306 1.5988 1.5988 1.7144 1.7144 1.7262 1.7262 1.8544 1.8544 1.8850 1.8850 1.9654 1.9654 1.9979 1.9979 2.2780 2.2780 7.5871 7.5871 7.6814 7.6814 7.7151 7.7151 9.4067 9.4067 9.8039 9.8039 11.5876 11.5876 12.8328 12.8328 12.8613 12.8613 13.3168 13.3168 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 0.9494 0.9494 0.0180 0.0180 0.0015 0.0015 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 ( 9478 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9419 -19.9419 -19.9237 -19.9237 -17.4810 -17.4810 -17.2589 -17.2589 -17.2044 -17.2044 -17.1874 -17.1874 -17.1604 -17.1604 -17.0654 -17.0654 -16.4894 -16.4894 -16.3533 -16.3533 -16.3444 -16.3444 -4.7068 -4.7068 -4.6514 -4.6514 -3.9354 -3.9354 -3.8299 -3.8299 -3.7476 -3.7476 -3.7314 -3.7314 -0.1330 -0.1330 0.1151 0.1151 0.3130 0.3130 0.3490 0.3490 0.6753 0.6753 0.7295 0.7295 0.7931 0.7931 0.8233 0.8233 0.8934 0.8934 1.5012 1.5012 1.5900 1.5900 1.6785 1.6785 1.7368 1.7368 1.7615 1.7615 1.8747 1.8747 1.9604 1.9604 1.9936 1.9936 2.2332 2.2332 7.6054 7.6054 7.6804 7.6804 7.7150 7.7150 9.4272 9.4272 9.7736 9.7736 12.1423 12.1423 12.7558 12.7558 13.0975 13.0975 13.1487 13.1487 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 0.8303 0.8303 0.0194 0.0194 0.0015 0.0015 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 ( 9493 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9385 -19.9385 -19.9321 -19.9321 -17.5254 -17.5254 -17.2916 -17.2916 -17.2586 -17.2586 -17.1275 -17.1275 -17.0675 -17.0675 -17.0189 -17.0189 -16.5149 -16.5149 -16.3761 -16.3761 -16.3540 -16.3540 -4.7042 -4.7042 -4.6838 -4.6838 -3.9108 -3.9108 -3.8810 -3.8810 -3.7954 -3.7954 -3.7634 -3.7634 -0.0258 -0.0258 0.0700 0.0700 0.2632 0.2632 0.5152 0.5152 0.5985 0.5985 0.6447 0.6447 0.7874 0.7874 0.8953 0.8953 0.9439 0.9439 1.4925 1.4925 1.5866 1.5866 1.5944 1.5944 1.8048 1.8048 1.8150 1.8150 1.9215 1.9215 2.0593 2.0593 2.1030 2.1030 2.1501 2.1501 7.6297 7.6297 7.6482 7.6482 7.6873 7.6873 9.6033 9.6033 9.7169 9.7169 11.9464 11.9464 12.3159 12.3159 13.1467 13.1467 13.4227 13.4227 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 0.4510 0.4510 0.1746 0.1746 0.0118 0.0118 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 ( 9494 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9580 -19.9580 -19.9173 -19.9173 -17.5045 -17.5045 -17.2815 -17.2815 -17.2498 -17.2498 -17.1562 -17.1562 -17.0661 -17.0661 -17.0412 -17.0412 -16.5057 -16.5057 -16.3681 -16.3681 -16.3499 -16.3499 -4.7661 -4.7661 -4.6540 -4.6540 -3.9925 -3.9925 -3.8628 -3.8628 -3.8308 -3.8308 -3.7587 -3.7587 -0.1543 -0.1543 0.1508 0.1508 0.3195 0.3195 0.4922 0.4922 0.6330 0.6330 0.7650 0.7650 0.7993 0.7993 0.8359 0.8359 0.9281 0.9281 1.5319 1.5319 1.5920 1.5920 1.6750 1.6750 1.7841 1.7841 1.8779 1.8779 1.9304 1.9304 2.0672 2.0672 2.0982 2.0982 2.2364 2.2364 7.6046 7.6046 7.6488 7.6488 7.6842 7.6842 9.5731 9.5731 9.7657 9.7657 11.1826 11.1826 12.7519 12.7519 12.8194 12.8194 13.1254 13.1254 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 0.8387 0.8387 0.1676 0.1676 0.0148 0.0148 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 ( 9475 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6415 -32.6415 -31.8206 -31.8206 -31.8206 -31.8206 -19.9655 -19.9655 -19.9146 -19.9146 -17.5107 -17.5107 -17.2892 -17.2892 -17.2171 -17.2171 -17.1895 -17.1895 -17.0522 -17.0522 -17.0189 -17.0189 -16.5119 -16.5119 -16.3737 -16.3737 -16.3484 -16.3484 -4.7943 -4.7943 -4.6566 -4.6566 -4.0132 -4.0132 -3.9284 -3.9284 -3.8322 -3.8322 -3.7675 -3.7675 -0.1853 -0.1853 0.2264 0.2264 0.2654 0.2654 0.5801 0.5801 0.6626 0.6626 0.7615 0.7615 0.7839 0.7839 0.8028 0.8028 0.9450 0.9450 1.5705 1.5705 1.6581 1.6581 1.6818 1.6818 1.7833 1.7833 1.8869 1.8869 1.9756 1.9756 2.1308 2.1308 2.1665 2.1665 2.2062 2.2062 7.6155 7.6155 7.6254 7.6254 7.6652 7.6652 9.7002 9.7002 9.7046 9.7046 10.8400 10.8400 12.6694 12.6694 12.8762 12.8762 12.9103 12.9103 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 0.7002 0.7002 0.5300 0.5300 0.0569 0.0569 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 ( 9494 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9414 -19.9414 -19.9261 -19.9261 -17.5013 -17.5013 -17.2673 -17.2673 -17.2157 -17.2157 -17.1930 -17.1930 -17.1187 -17.1187 -17.0355 -17.0355 -16.4997 -16.4997 -16.3639 -16.3639 -16.3455 -16.3455 -4.7069 -4.7069 -4.6618 -4.6618 -3.9232 -3.9232 -3.8505 -3.8505 -3.7709 -3.7709 -3.7428 -3.7428 -0.0700 -0.0700 0.0623 0.0623 0.2985 0.2985 0.4376 0.4376 0.6012 0.6012 0.7509 0.7509 0.7909 0.7909 0.8076 0.8076 0.9117 0.9117 1.5607 1.5607 1.6018 1.6018 1.6574 1.6574 1.7377 1.7377 1.7567 1.7567 1.8618 1.8618 1.9696 1.9696 2.0916 2.0916 2.1862 2.1862 7.6231 7.6231 7.6581 7.6581 7.7068 7.7068 9.4967 9.4967 9.7467 9.7467 12.0181 12.0181 12.8887 12.8887 12.9217 12.9217 13.1921 13.1921 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 0.5725 0.5725 0.0924 0.0924 0.0028 0.0028 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 ( 9493 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9385 -19.9385 -19.9321 -19.9321 -17.5254 -17.5254 -17.2916 -17.2916 -17.2586 -17.2586 -17.1275 -17.1275 -17.0675 -17.0675 -17.0189 -17.0189 -16.5149 -16.5149 -16.3761 -16.3761 -16.3540 -16.3540 -4.7042 -4.7042 -4.6838 -4.6838 -3.9108 -3.9108 -3.8810 -3.8810 -3.7954 -3.7954 -3.7634 -3.7634 -0.0258 -0.0258 0.0700 0.0700 0.2632 0.2632 0.5152 0.5152 0.5985 0.5985 0.6447 0.6447 0.7874 0.7874 0.8953 0.8953 0.9439 0.9439 1.4925 1.4925 1.5866 1.5866 1.5944 1.5944 1.8048 1.8048 1.8150 1.8150 1.9215 1.9215 2.0593 2.0593 2.1030 2.1030 2.1501 2.1501 7.6297 7.6297 7.6482 7.6482 7.6873 7.6873 9.6033 9.6033 9.7169 9.7169 11.9464 11.9464 12.3159 12.3159 13.1467 13.1467 13.4227 13.4227 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 0.4510 0.4510 0.1746 0.1746 0.0118 0.0118 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 ( 9494 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9414 -19.9414 -19.9261 -19.9261 -17.5013 -17.5013 -17.2673 -17.2673 -17.2157 -17.2157 -17.1930 -17.1930 -17.1187 -17.1187 -17.0355 -17.0355 -16.4997 -16.4997 -16.3639 -16.3639 -16.3455 -16.3455 -4.7069 -4.7069 -4.6618 -4.6618 -3.9232 -3.9232 -3.8505 -3.8505 -3.7709 -3.7709 -3.7428 -3.7428 -0.0700 -0.0700 0.0623 0.0623 0.2985 0.2985 0.4376 0.4376 0.6012 0.6012 0.7509 0.7509 0.7909 0.7909 0.8076 0.8076 0.9117 0.9117 1.5607 1.5607 1.6018 1.6018 1.6574 1.6574 1.7377 1.7377 1.7567 1.7567 1.8618 1.8618 1.9696 1.9696 2.0916 2.0916 2.1862 2.1862 7.6231 7.6231 7.6581 7.6581 7.7068 7.7068 9.4967 9.4967 9.7467 9.7467 12.0181 12.0181 12.8887 12.8887 12.9217 12.9217 13.1921 13.1921 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 0.5725 0.5725 0.0924 0.0924 0.0028 0.0028 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 ( 9478 PWs) bands (ev): -58.1922 -58.1922 -44.6316 -44.6316 -32.6416 -32.6416 -31.8206 -31.8206 -31.8206 -31.8206 -19.9419 -19.9419 -19.9237 -19.9237 -17.4810 -17.4810 -17.2589 -17.2589 -17.2044 -17.2044 -17.1874 -17.1874 -17.1604 -17.1604 -17.0654 -17.0654 -16.4894 -16.4894 -16.3533 -16.3533 -16.3444 -16.3444 -4.7068 -4.7068 -4.6514 -4.6514 -3.9354 -3.9354 -3.8299 -3.8299 -3.7476 -3.7476 -3.7314 -3.7314 -0.1330 -0.1330 0.1151 0.1151 0.3130 0.3130 0.3490 0.3490 0.6752 0.6752 0.7295 0.7295 0.7931 0.7931 0.8233 0.8233 0.8934 0.8934 1.5012 1.5012 1.5900 1.5900 1.6785 1.6785 1.7368 1.7368 1.7615 1.7615 1.8747 1.8747 1.9604 1.9604 1.9936 1.9936 2.2332 2.2332 7.6054 7.6054 7.6804 7.6804 7.7150 7.7150 9.4272 9.4272 9.7736 9.7736 12.1423 12.1423 12.7558 12.7558 13.0975 13.0975 13.1487 13.1487 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 0.8303 0.8303 0.0194 0.0194 0.0015 0.0015 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 7.6270 ev ! total energy = -654.59945640 Ry Harris-Foulkes estimate = -654.59945640 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -352.34568110 Ry hartree contribution = 216.41453974 Ry xc contribution = -131.85121981 Ry ewald contribution = -386.81495680 Ry smearing contrib. (-TS) = -0.00213843 Ry convergence has been achieved in 10 iterations Writing output data file Rb2NaVF6.save init_run : 3.18s CPU 3.40s WALL ( 1 calls) electrons : 80.96s CPU 84.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.34s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 66.09s CPU 66.98s WALL ( 10 calls) sum_band : 12.40s CPU 13.70s WALL ( 10 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.19s CPU 0.20s WALL ( 11 calls) newd : 2.20s CPU 3.67s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 399 calls) cegterg : 63.82s CPU 64.38s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.83s WALL ( 190 calls) addusdens : 1.67s CPU 2.89s WALL ( 10 calls) Called by *egterg: h_psi : 42.12s CPU 42.45s WALL ( 885 calls) s_psi : 2.60s CPU 2.61s WALL ( 885 calls) g_psi : 0.12s CPU 0.09s WALL ( 676 calls) cdiaghg : 12.69s CPU 12.86s WALL ( 866 calls) cegterg:over : 2.72s CPU 2.71s WALL ( 676 calls) cegterg:upda : 2.27s CPU 2.35s WALL ( 676 calls) cegterg:last : 0.82s CPU 0.84s WALL ( 190 calls) cdiaghg:chol : 0.74s CPU 0.77s WALL ( 866 calls) cdiaghg:inve : 0.56s CPU 0.55s WALL ( 866 calls) cdiaghg:para : 1.07s CPU 1.00s WALL ( 1732 calls) Called by h_psi: h_psi:vloc : 36.79s CPU 37.09s WALL ( 885 calls) h_psi:vnl : 5.14s CPU 5.18s WALL ( 885 calls) add_vuspsi : 2.48s CPU 2.53s WALL ( 885 calls) General routines calbec : 3.64s CPU 3.65s WALL ( 1075 calls) fft : 0.47s CPU 0.46s WALL ( 325 calls) ffts : 0.04s CPU 0.03s WALL ( 84 calls) fftw : 39.78s CPU 39.91s WALL ( 225080 calls) interpolate : 0.14s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 13.43s CPU 13.50s WALL ( 225489 calls) PWSCF : 1m29.21s CPU 1m34.97s WALL This run was terminated on: 18: 3:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=