Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:19 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 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 70 57 16 2311 1727 259 Max 71 58 17 2313 1742 263 Sum 2527 2077 583 83227 62487 9377 bravais-lattice index = 14 lattice parameter (alat) = 10.6030 a.u. unit-cell volume = 842.9024 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.603049 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 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: 83227 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 62487 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 452, 86) NL pseudopotentials 0.55 Mb ( 226, 160) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2312) G-vector shells 0.00 Mb ( 547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.37 Mb ( 452, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.42 Mb ( 160, 2, 86) 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 71.97886, renormalised to 72.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 45.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 12.3 secs total energy = -590.06303617 Ry Harris-Foulkes estimate = -590.87103609 Ry estimated scf accuracy < 1.11107119 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 3.9 total cpu time spent up to now is 18.8 secs total energy = -590.33651805 Ry Harris-Foulkes estimate = -590.75999209 Ry estimated scf accuracy < 0.83953505 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs total energy = -590.51512740 Ry Harris-Foulkes estimate = -590.51704446 Ry estimated scf accuracy < 0.00765772 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 6.5 total cpu time spent up to now is 32.3 secs total energy = -590.51727763 Ry Harris-Foulkes estimate = -590.51756371 Ry estimated scf accuracy < 0.00065524 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-07, avg # of iterations = 2.6 total cpu time spent up to now is 37.2 secs total energy = -590.51726020 Ry Harris-Foulkes estimate = -590.51732406 Ry estimated scf accuracy < 0.00011861 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.1 total cpu time spent up to now is 42.4 secs total energy = -590.51727942 Ry Harris-Foulkes estimate = -590.51727827 Ry estimated scf accuracy < 0.00000152 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 3.1 total cpu time spent up to now is 48.8 secs total energy = -590.51727987 Ry Harris-Foulkes estimate = -590.51727996 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 2.3 total cpu time spent up to now is 54.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -47.7181 -47.7181 -47.7174 -47.7174 -46.1602 -46.1602 -20.1966 -20.1966 -19.7492 -19.7492 -19.7428 -19.7428 -19.5705 -19.5705 -19.5705 -19.5705 -19.5646 -19.5646 -19.5646 -19.5646 -19.3228 -19.3228 -19.3068 -19.3068 -19.3068 -19.3068 -18.8344 -18.8344 -18.8344 -18.8344 -18.1112 -18.1112 -17.9467 -17.9467 -17.9467 -17.9467 -3.7637 -3.7637 -2.2551 -2.2551 -2.2551 -2.2551 -2.2399 -2.2399 -1.7864 -1.7864 -1.7864 -1.7864 -1.7637 -1.7637 -0.5085 -0.5085 -0.5085 -0.5085 0.1239 0.1239 0.1239 0.1239 0.1538 0.1538 0.2662 0.2662 0.3295 0.3295 0.3295 0.3295 0.9452 0.9452 0.9782 0.9782 0.9782 0.9782 6.8397 6.8397 11.0448 11.0448 13.2719 13.2719 13.2749 13.2749 13.2749 13.2749 13.8470 13.8471 13.8606 13.8607 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 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 ( 7790 PWs) bands (ev): -47.7181 -47.7181 -47.7175 -47.7175 -46.1602 -46.1602 -20.2057 -20.2057 -19.7563 -19.7563 -19.7389 -19.7389 -19.5881 -19.5881 -19.5778 -19.5778 -19.5669 -19.5669 -19.5557 -19.5557 -19.2848 -19.2848 -19.2783 -19.2783 -19.2692 -19.2692 -18.8838 -18.8838 -18.8789 -18.8789 -18.1060 -18.1060 -17.9512 -17.9512 -17.9301 -17.9301 -3.6430 -3.6430 -2.3071 -2.3071 -2.1737 -2.1737 -2.1623 -2.1623 -1.7455 -1.7455 -1.7037 -1.7037 -1.6851 -1.6851 -0.5562 -0.5562 -0.5553 -0.5553 0.0260 0.0260 0.0328 0.0328 0.0474 0.0474 0.1707 0.1707 0.2710 0.2710 0.3049 0.3049 0.8788 0.8788 0.9067 0.9067 0.9310 0.9310 7.2953 7.2953 10.8453 10.8453 12.6009 12.6009 13.0283 13.0283 13.0311 13.0311 13.7341 13.7341 13.7386 13.7386 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 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 ( 7813 PWs) bands (ev): -47.7179 -47.7179 -47.7177 -47.7177 -46.1602 -46.1602 -20.2203 -20.2203 -19.7659 -19.7659 -19.7352 -19.7352 -19.6071 -19.6071 -19.5854 -19.5854 -19.5726 -19.5726 -19.5421 -19.5421 -19.2417 -19.2417 -19.1970 -19.1970 -19.1892 -19.1892 -18.9857 -18.9857 -18.9708 -18.9708 -18.1094 -18.1094 -17.9503 -17.9503 -17.9049 -17.9049 -3.4134 -3.4134 -2.4212 -2.4212 -2.0193 -2.0193 -2.0062 -2.0062 -1.6440 -1.6440 -1.5479 -1.5479 -1.5257 -1.5257 -0.6453 -0.6453 -0.6412 -0.6412 -0.4178 -0.4178 -0.1964 -0.1964 -0.1902 -0.1902 0.2354 0.2354 0.2640 0.2640 0.2921 0.2921 0.7674 0.7674 0.7949 0.7949 0.8529 0.8529 8.4107 8.4107 9.7950 9.7950 12.6394 12.6394 12.8891 12.8891 12.8914 12.8914 13.4202 13.4202 13.4248 13.4248 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 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 ( 7790 PWs) bands (ev): -47.7181 -47.7181 -47.7175 -47.7175 -46.1602 -46.1602 -20.2057 -20.2057 -19.7563 -19.7563 -19.7389 -19.7389 -19.5881 -19.5881 -19.5778 -19.5778 -19.5669 -19.5669 -19.5557 -19.5557 -19.2848 -19.2848 -19.2783 -19.2783 -19.2692 -19.2692 -18.8838 -18.8838 -18.8789 -18.8789 -18.1060 -18.1060 -17.9512 -17.9512 -17.9301 -17.9301 -3.6430 -3.6430 -2.3071 -2.3071 -2.1737 -2.1737 -2.1623 -2.1623 -1.7455 -1.7455 -1.7037 -1.7037 -1.6851 -1.6851 -0.5562 -0.5562 -0.5553 -0.5553 0.0260 0.0260 0.0328 0.0328 0.0474 0.0474 0.1707 0.1707 0.2710 0.2710 0.3049 0.3049 0.8788 0.8788 0.9067 0.9067 0.9310 0.9310 7.2953 7.2953 10.8453 10.8453 12.6009 12.6009 13.0283 13.0283 13.0311 13.0311 13.7341 13.7342 13.7386 13.7387 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 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 ( 7831 PWs) bands (ev): -47.7181 -47.7181 -47.7175 -47.7175 -46.1603 -46.1603 -20.2019 -20.2019 -19.7602 -19.7602 -19.7372 -19.7372 -19.5992 -19.5992 -19.5775 -19.5775 -19.5627 -19.5627 -19.5581 -19.5581 -19.2925 -19.2925 -19.2894 -19.2894 -19.2362 -19.2362 -18.9378 -18.9378 -18.8321 -18.8321 -18.1047 -18.1047 -17.9463 -17.9463 -17.9376 -17.9376 -3.6094 -3.6094 -2.2127 -2.2127 -2.1966 -2.1966 -2.1832 -2.1832 -1.8168 -1.8168 -1.6329 -1.6329 -1.6164 -1.6164 -0.6439 -0.6439 -0.5093 -0.5093 0.0023 0.0023 0.0424 0.0424 0.0537 0.0537 0.0833 0.0833 0.2455 0.2455 0.2831 0.2831 0.8272 0.8272 0.8504 0.8504 0.9658 0.9658 7.4409 7.4409 10.9636 10.9636 12.4889 12.4889 12.4911 12.4911 12.6029 12.6029 13.9249 13.9249 14.3346 14.3346 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 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 ( 7819 PWs) bands (ev): -47.7179 -47.7179 -47.7176 -47.7176 -46.1603 -46.1603 -20.2046 -20.2046 -19.7686 -19.7686 -19.7346 -19.7346 -19.6162 -19.6162 -19.5826 -19.5826 -19.5696 -19.5696 -19.5448 -19.5448 -19.2636 -19.2636 -19.2484 -19.2484 -19.2147 -19.2147 -18.9737 -18.9737 -18.8792 -18.8792 -18.1040 -18.1040 -17.9515 -17.9515 -17.9215 -17.9215 -3.4255 -3.4255 -2.2878 -2.2878 -2.0806 -2.0806 -2.0217 -2.0217 -1.7715 -1.7715 -1.4911 -1.4911 -1.4616 -1.4616 -0.7920 -0.7920 -0.5620 -0.5620 -0.3436 -0.3436 -0.1645 -0.1645 0.0096 0.0096 0.1259 0.1259 0.1434 0.1434 0.2583 0.2583 0.7145 0.7145 0.7418 0.7418 0.9085 0.9085 8.3229 8.3229 10.4040 10.4040 11.8179 11.8179 12.2871 12.2871 12.3875 12.3875 14.2624 14.2624 14.3429 14.3429 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 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 ( 7822 PWs) bands (ev): -47.7178 -47.7178 -47.7177 -47.7177 -46.1603 -46.1603 -20.2098 -20.2098 -19.7692 -19.7692 -19.7370 -19.7370 -19.6153 -19.6153 -19.5863 -19.5863 -19.5755 -19.5755 -19.5365 -19.5365 -19.2707 -19.2707 -19.2097 -19.2097 -19.1820 -19.1820 -18.9802 -18.9802 -18.9383 -18.9383 -18.1046 -18.1046 -17.9519 -17.9519 -17.9124 -17.9124 -3.3354 -3.3354 -2.3447 -2.3447 -2.0068 -2.0068 -1.9699 -1.9699 -1.6130 -1.6130 -1.5446 -1.5446 -1.4435 -1.4435 -0.8104 -0.8104 -0.6892 -0.6892 -0.3253 -0.3253 -0.1858 -0.1858 -0.1547 -0.1547 0.0921 0.0921 0.1302 0.1302 0.2681 0.2681 0.6953 0.6953 0.7592 0.7592 0.8169 0.8169 9.1347 9.1347 9.5878 9.5878 11.4537 11.4537 12.4466 12.4466 12.7238 12.7238 13.9324 13.9324 13.9436 13.9436 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 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 ( 7792 PWs) bands (ev): -47.7180 -47.7180 -47.7176 -47.7176 -46.1602 -46.1602 -20.2100 -20.2100 -19.7636 -19.7636 -19.7371 -19.7371 -19.6059 -19.6059 -19.5806 -19.5806 -19.5723 -19.5723 -19.5464 -19.5464 -19.2873 -19.2873 -19.2310 -19.2310 -19.2005 -19.2005 -18.9776 -18.9776 -18.8887 -18.8887 -18.1026 -18.1026 -17.9544 -17.9544 -17.9175 -17.9175 -3.4879 -3.4879 -2.3167 -2.3167 -2.1361 -2.1361 -2.0363 -2.0363 -1.7095 -1.7095 -1.6014 -1.6014 -1.5538 -1.5538 -0.6661 -0.6661 -0.6071 -0.6071 -0.2726 -0.2726 -0.0037 -0.0037 0.0320 0.0320 0.1137 0.1137 0.1508 0.1508 0.2721 0.2721 0.7914 0.7914 0.8173 0.8173 0.8759 0.8759 7.9623 7.9623 10.5585 10.5585 11.7173 11.7173 12.9111 12.9111 13.2519 13.2519 13.3241 13.3241 13.6281 13.6281 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 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 ( 7813 PWs) bands (ev): -47.7179 -47.7179 -47.7177 -47.7177 -46.1602 -46.1602 -20.2203 -20.2203 -19.7659 -19.7659 -19.7352 -19.7352 -19.6071 -19.6071 -19.5854 -19.5854 -19.5726 -19.5726 -19.5421 -19.5421 -19.2417 -19.2417 -19.1970 -19.1970 -19.1892 -19.1892 -18.9857 -18.9857 -18.9708 -18.9708 -18.1094 -18.1094 -17.9503 -17.9503 -17.9049 -17.9049 -3.4134 -3.4134 -2.4212 -2.4212 -2.0193 -2.0193 -2.0062 -2.0062 -1.6440 -1.6440 -1.5479 -1.5479 -1.5257 -1.5257 -0.6453 -0.6453 -0.6412 -0.6412 -0.4178 -0.4178 -0.1964 -0.1964 -0.1902 -0.1902 0.2354 0.2354 0.2640 0.2640 0.2921 0.2921 0.7674 0.7674 0.7949 0.7949 0.8529 0.8529 8.4107 8.4107 9.7950 9.7950 12.6394 12.6394 12.8891 12.8891 12.8914 12.8914 13.4202 13.4202 13.4248 13.4248 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 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 ( 7819 PWs) bands (ev): -47.7179 -47.7179 -47.7176 -47.7176 -46.1603 -46.1603 -20.2046 -20.2046 -19.7686 -19.7686 -19.7346 -19.7346 -19.6162 -19.6162 -19.5826 -19.5826 -19.5696 -19.5696 -19.5448 -19.5448 -19.2636 -19.2636 -19.2484 -19.2484 -19.2147 -19.2147 -18.9737 -18.9737 -18.8792 -18.8792 -18.1040 -18.1040 -17.9515 -17.9515 -17.9215 -17.9215 -3.4255 -3.4255 -2.2878 -2.2878 -2.0806 -2.0806 -2.0217 -2.0217 -1.7715 -1.7715 -1.4911 -1.4911 -1.4616 -1.4616 -0.7920 -0.7920 -0.5620 -0.5620 -0.3436 -0.3436 -0.1645 -0.1645 0.0096 0.0096 0.1259 0.1259 0.1434 0.1434 0.2583 0.2583 0.7145 0.7145 0.7418 0.7418 0.9085 0.9085 8.3229 8.3229 10.4040 10.4040 11.8179 11.8179 12.2871 12.2871 12.3875 12.3875 14.2624 14.2624 14.3429 14.3429 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 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 ( 7824 PWs) bands (ev): -47.7179 -47.7179 -47.7176 -47.7176 -46.1603 -46.1603 -20.1834 -20.1834 -19.7784 -19.7784 -19.7262 -19.7262 -19.6369 -19.6369 -19.5827 -19.5827 -19.5615 -19.5615 -19.5433 -19.5433 -19.2982 -19.2982 -19.2647 -19.2647 -19.2586 -19.2586 -18.9231 -18.9231 -18.8284 -18.8284 -18.1069 -18.1069 -17.9454 -17.9454 -17.9416 -17.9416 -3.3611 -3.3611 -2.0912 -2.0912 -2.0778 -2.0778 -2.0114 -2.0114 -1.8761 -1.8761 -1.3162 -1.3162 -1.2975 -1.2975 -1.0166 -1.0166 -0.5096 -0.5096 -0.4176 -0.4176 -0.2007 -0.2007 -0.1752 -0.1752 -0.0168 -0.0168 0.2248 0.2248 0.2607 0.2607 0.5924 0.5924 0.6137 0.6137 0.9598 0.9598 8.8767 8.8767 10.8211 10.8211 10.8759 10.8759 11.9395 11.9395 11.9429 11.9429 14.1961 14.1961 15.5391 15.5464 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 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 ( 7808 PWs) bands (ev): -47.7178 -47.7178 -47.7177 -47.7177 -46.1602 -46.1602 -20.1871 -20.1871 -19.7768 -19.7768 -19.7314 -19.7314 -19.6310 -19.6310 -19.5840 -19.5840 -19.5701 -19.5701 -19.5341 -19.5341 -19.3191 -19.3191 -19.2421 -19.2421 -19.2337 -19.2337 -18.9055 -18.9055 -18.8780 -18.8780 -18.1047 -18.1047 -17.9482 -17.9482 -17.9344 -17.9344 -3.3023 -3.3023 -2.1569 -2.1569 -2.0193 -2.0193 -1.9637 -1.9637 -1.7974 -1.7974 -1.3682 -1.3682 -1.2885 -1.2885 -1.0354 -1.0354 -0.6088 -0.6088 -0.3286 -0.3286 -0.2180 -0.2180 -0.1436 -0.1436 -0.0450 -0.0450 0.0897 0.0897 0.2527 0.2527 0.5857 0.5857 0.6278 0.6278 0.9034 0.9034 9.6432 9.6432 10.2096 10.2096 10.3758 10.3758 12.0056 12.0056 12.1272 12.1272 14.7295 14.7295 14.7996 14.7996 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 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 ( 7822 PWs) bands (ev): -47.7178 -47.7178 -47.7177 -47.7177 -46.1603 -46.1603 -20.2098 -20.2098 -19.7692 -19.7692 -19.7370 -19.7370 -19.6153 -19.6153 -19.5863 -19.5863 -19.5755 -19.5755 -19.5365 -19.5365 -19.2707 -19.2707 -19.2097 -19.2097 -19.1820 -19.1820 -18.9802 -18.9802 -18.9383 -18.9383 -18.1046 -18.1046 -17.9519 -17.9519 -17.9124 -17.9124 -3.3354 -3.3354 -2.3447 -2.3447 -2.0068 -2.0068 -1.9699 -1.9699 -1.6130 -1.6130 -1.5446 -1.5446 -1.4435 -1.4435 -0.8104 -0.8104 -0.6892 -0.6892 -0.3253 -0.3253 -0.1858 -0.1858 -0.1547 -0.1547 0.0921 0.0921 0.1302 0.1302 0.2681 0.2681 0.6953 0.6953 0.7592 0.7592 0.8169 0.8169 9.1347 9.1347 9.5878 9.5878 11.4537 11.4537 12.4466 12.4466 12.7238 12.7238 13.9324 13.9324 13.9436 13.9436 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 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 ( 7819 PWs) bands (ev): -47.7179 -47.7179 -47.7176 -47.7176 -46.1603 -46.1603 -20.2046 -20.2046 -19.7686 -19.7686 -19.7346 -19.7346 -19.6162 -19.6162 -19.5826 -19.5826 -19.5696 -19.5696 -19.5448 -19.5448 -19.2636 -19.2636 -19.2484 -19.2484 -19.2147 -19.2147 -18.9737 -18.9737 -18.8792 -18.8792 -18.1040 -18.1040 -17.9515 -17.9515 -17.9215 -17.9215 -3.4255 -3.4255 -2.2878 -2.2878 -2.0806 -2.0806 -2.0217 -2.0217 -1.7715 -1.7715 -1.4911 -1.4911 -1.4616 -1.4616 -0.7920 -0.7920 -0.5620 -0.5620 -0.3436 -0.3436 -0.1645 -0.1645 0.0096 0.0096 0.1259 0.1259 0.1434 0.1434 0.2583 0.2583 0.7145 0.7145 0.7418 0.7418 0.9085 0.9085 8.3229 8.3229 10.4040 10.4040 11.8179 11.8179 12.2871 12.2871 12.3875 12.3875 14.2624 14.2624 14.3429 14.3429 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 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 ( 7792 PWs) bands (ev): -47.7180 -47.7180 -47.7176 -47.7176 -46.1602 -46.1602 -20.2100 -20.2100 -19.7636 -19.7636 -19.7371 -19.7371 -19.6059 -19.6059 -19.5806 -19.5806 -19.5723 -19.5723 -19.5464 -19.5464 -19.2873 -19.2873 -19.2310 -19.2310 -19.2005 -19.2005 -18.9776 -18.9776 -18.8887 -18.8887 -18.1026 -18.1026 -17.9544 -17.9544 -17.9175 -17.9175 -3.4879 -3.4879 -2.3167 -2.3167 -2.1361 -2.1361 -2.0363 -2.0363 -1.7095 -1.7095 -1.6014 -1.6014 -1.5538 -1.5538 -0.6661 -0.6661 -0.6071 -0.6071 -0.2726 -0.2726 -0.0037 -0.0037 0.0320 0.0320 0.1137 0.1137 0.1508 0.1508 0.2721 0.2721 0.7914 0.7914 0.8173 0.8173 0.8759 0.8759 7.9623 7.9623 10.5585 10.5585 11.7173 11.7173 12.9111 12.9111 13.2519 13.2519 13.3241 13.3241 13.6281 13.6281 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 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 ( 7783 PWs) bands (ev): -47.7178 -47.7178 -47.7177 -47.7177 -46.1602 -46.1602 -20.1958 -20.1958 -19.7727 -19.7727 -19.7355 -19.7355 -19.6228 -19.6228 -19.5845 -19.5845 -19.5753 -19.5753 -19.5350 -19.5350 -19.2834 -19.2834 -19.2729 -19.2729 -19.1833 -19.1833 -18.9509 -18.9509 -18.8878 -18.8878 -18.1024 -18.1024 -17.9500 -17.9500 -17.9268 -17.9268 -3.3139 -3.3139 -2.2142 -2.2142 -2.0412 -2.0412 -1.9689 -1.9689 -1.7082 -1.7082 -1.5184 -1.5184 -1.3083 -1.3083 -0.9335 -0.9335 -0.6588 -0.6588 -0.2741 -0.2741 -0.1849 -0.1849 -0.1389 -0.1389 0.0719 0.0719 0.1018 0.1018 0.1507 0.1507 0.6004 0.6004 0.7354 0.7354 0.8448 0.8448 9.2537 9.2537 10.1804 10.1804 11.0063 11.0063 11.3687 11.3687 13.0966 13.0966 13.7866 13.7866 15.0589 15.2132 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 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 ( 7822 PWs) bands (ev): -47.7178 -47.7178 -47.7177 -47.7177 -46.1603 -46.1603 -20.2098 -20.2098 -19.7692 -19.7692 -19.7370 -19.7370 -19.6153 -19.6153 -19.5863 -19.5863 -19.5755 -19.5755 -19.5365 -19.5365 -19.2707 -19.2707 -19.2097 -19.2097 -19.1820 -19.1820 -18.9802 -18.9802 -18.9383 -18.9383 -18.1046 -18.1046 -17.9519 -17.9519 -17.9124 -17.9124 -3.3354 -3.3354 -2.3447 -2.3447 -2.0068 -2.0068 -1.9699 -1.9699 -1.6130 -1.6130 -1.5446 -1.5446 -1.4435 -1.4435 -0.8104 -0.8104 -0.6892 -0.6892 -0.3253 -0.3253 -0.1858 -0.1858 -0.1547 -0.1547 0.0921 0.0921 0.1302 0.1302 0.2681 0.2681 0.6953 0.6953 0.7592 0.7592 0.8169 0.8169 9.1347 9.1347 9.5878 9.5878 11.4537 11.4537 12.4466 12.4466 12.7238 12.7238 13.9324 13.9324 13.9436 13.9436 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 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 ( 7783 PWs) bands (ev): -47.7178 -47.7178 -47.7177 -47.7177 -46.1602 -46.1602 -20.1958 -20.1958 -19.7727 -19.7727 -19.7355 -19.7355 -19.6228 -19.6228 -19.5845 -19.5845 -19.5753 -19.5753 -19.5350 -19.5350 -19.2834 -19.2834 -19.2729 -19.2729 -19.1833 -19.1833 -18.9509 -18.9509 -18.8878 -18.8878 -18.1024 -18.1024 -17.9500 -17.9500 -17.9268 -17.9268 -3.3139 -3.3139 -2.2142 -2.2142 -2.0412 -2.0412 -1.9689 -1.9689 -1.7082 -1.7082 -1.5184 -1.5184 -1.3083 -1.3083 -0.9335 -0.9335 -0.6588 -0.6588 -0.2741 -0.2741 -0.1849 -0.1849 -0.1389 -0.1389 0.0719 0.0719 0.1018 0.1018 0.1507 0.1507 0.6004 0.6004 0.7354 0.7354 0.8448 0.8448 9.2537 9.2537 10.1804 10.1804 11.0063 11.0063 11.3687 11.3687 13.0966 13.0966 13.7866 13.7866 15.0589 15.2132 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 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 ( 7808 PWs) bands (ev): -47.7178 -47.7178 -47.7177 -47.7177 -46.1602 -46.1602 -20.1871 -20.1871 -19.7768 -19.7768 -19.7314 -19.7314 -19.6310 -19.6310 -19.5840 -19.5840 -19.5701 -19.5701 -19.5341 -19.5341 -19.3191 -19.3191 -19.2421 -19.2421 -19.2337 -19.2337 -18.9055 -18.9055 -18.8780 -18.8780 -18.1047 -18.1047 -17.9482 -17.9482 -17.9344 -17.9344 -3.3023 -3.3023 -2.1569 -2.1569 -2.0193 -2.0193 -1.9637 -1.9637 -1.7974 -1.7974 -1.3682 -1.3682 -1.2885 -1.2885 -1.0354 -1.0354 -0.6088 -0.6088 -0.3286 -0.3286 -0.2180 -0.2180 -0.1436 -0.1436 -0.0450 -0.0450 0.0897 0.0897 0.2527 0.2527 0.5857 0.5857 0.6278 0.6278 0.9034 0.9034 9.6432 9.6432 10.2096 10.2096 10.3758 10.3758 12.0056 12.0056 12.1272 12.1272 14.7295 14.7295 14.7996 14.7996 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 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 3.7013 ev ! total energy = -590.51727990 Ry Harris-Foulkes estimate = -590.51727990 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.25537959 Ry hartree contribution = 215.26578493 Ry xc contribution = -105.63291543 Ry ewald contribution = -338.89476981 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na3AlF6.save init_run : 3.76s CPU 3.86s WALL ( 1 calls) electrons : 48.02s CPU 48.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.55s CPU 1.61s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 41.43s CPU 41.98s WALL ( 8 calls) sum_band : 6.14s CPU 6.22s 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 : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.36s CPU 0.39s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 323 calls) cegterg : 40.53s CPU 40.97s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.34s WALL ( 152 calls) addusdens : 0.28s CPU 0.29s WALL ( 8 calls) Called by *egterg: h_psi : 27.38s CPU 27.81s WALL ( 711 calls) s_psi : 1.37s CPU 1.40s WALL ( 711 calls) g_psi : 0.04s CPU 0.06s WALL ( 540 calls) cdiaghg : 8.33s CPU 8.47s WALL ( 692 calls) cegterg:over : 1.56s CPU 1.56s WALL ( 540 calls) cegterg:upda : 1.28s CPU 1.27s WALL ( 540 calls) cegterg:last : 0.48s CPU 0.47s WALL ( 152 calls) cdiaghg:chol : 0.47s CPU 0.50s WALL ( 692 calls) cdiaghg:inve : 0.32s CPU 0.34s WALL ( 692 calls) cdiaghg:para : 0.56s CPU 0.64s WALL ( 1384 calls) Called by h_psi: h_psi:vloc : 24.83s CPU 25.17s WALL ( 711 calls) h_psi:vnl : 2.46s CPU 2.54s WALL ( 711 calls) add_vuspsi : 1.14s CPU 1.20s WALL ( 711 calls) General routines calbec : 1.79s CPU 1.81s WALL ( 863 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 27.74s CPU 28.19s WALL ( 167720 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 8.93s CPU 8.91s WALL ( 168051 calls) PWSCF : 55.30s CPU 57.18s WALL This run was terminated on: 19:25:17 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=