Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:27 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 72 60 16 2457 1847 271 Max 73 61 17 2460 1864 277 Sum 2623 2173 595 88515 66923 9841 bravais-lattice index = 14 lattice parameter (alat) = 10.8449 a.u. unit-cell volume = 901.9088 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 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)= 10.844908 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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. # 4 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 K 9.00 39.09830 K( 1.00) 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: 88515 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 66923 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 478, 86) NL pseudopotentials 0.73 Mb ( 239, 200) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2460) G-vector shells 0.00 Mb ( 563) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.51 Mb ( 478, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.52 Mb ( 200, 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 71.95378, renormalised to 72.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 66.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 12.9 secs total energy = -513.11732617 Ry Harris-Foulkes estimate = -513.86381197 Ry estimated scf accuracy < 1.01728728 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 6.4 total cpu time spent up to now is 21.4 secs total energy = -513.37386527 Ry Harris-Foulkes estimate = -513.80615741 Ry estimated scf accuracy < 0.87093013 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.4 total cpu time spent up to now is 27.3 secs total energy = -513.55700451 Ry Harris-Foulkes estimate = -513.55770535 Ry estimated scf accuracy < 0.00597357 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-06, avg # of iterations = 8.4 total cpu time spent up to now is 37.9 secs total energy = -513.55900636 Ry Harris-Foulkes estimate = -513.55919820 Ry estimated scf accuracy < 0.00037108 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-07, avg # of iterations = 2.3 total cpu time spent up to now is 43.7 secs total energy = -513.55905372 Ry Harris-Foulkes estimate = -513.55905718 Ry estimated scf accuracy < 0.00002621 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 2.2 total cpu time spent up to now is 49.0 secs total energy = -513.55905701 Ry Harris-Foulkes estimate = -513.55905626 Ry estimated scf accuracy < 0.00000263 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 2.9 total cpu time spent up to now is 55.3 secs total energy = -513.55905771 Ry Harris-Foulkes estimate = -513.55905800 Ry estimated scf accuracy < 0.00000048 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-10, avg # of iterations = 2.1 total cpu time spent up to now is 60.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8363 PWs) bands (ev): -45.0629 -45.0629 -23.9152 -23.9152 -23.8692 -23.8692 -18.6335 -18.6335 -18.0680 -18.0680 -18.0487 -18.0487 -18.0487 -18.0487 -17.6438 -17.6438 -17.6438 -17.6438 -16.9899 -16.9899 -16.8302 -16.8302 -16.8302 -16.8302 -7.7137 -7.7137 -7.5668 -7.5668 -7.4598 -7.4598 -7.4598 -7.4598 -7.3042 -7.3042 -7.3042 -7.3042 -2.4545 -2.4545 -0.8236 -0.8236 -0.8236 -0.8236 -0.8125 -0.8125 -0.0218 -0.0218 -0.0218 -0.0218 -0.0133 -0.0133 0.6586 0.6586 0.6586 0.6586 1.2468 1.2468 1.2468 1.2468 1.2763 1.2763 1.4397 1.4397 1.5058 1.5058 1.5058 1.5058 1.9344 1.9344 1.9668 1.9668 1.9668 1.9668 9.1536 9.1536 11.9417 11.9417 11.9417 11.9418 12.4299 12.4299 12.4326 12.4326 12.4326 12.4326 14.0507 14.0514 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 ( 8321 PWs) bands (ev): -45.0629 -45.0629 -23.9095 -23.9095 -23.8723 -23.8723 -18.6471 -18.6471 -18.0423 -18.0423 -18.0262 -18.0262 -18.0188 -18.0188 -17.6948 -17.6948 -17.6907 -17.6907 -16.9859 -16.9859 -16.8353 -16.8353 -16.8149 -16.8149 -7.6818 -7.6818 -7.5636 -7.5636 -7.4346 -7.4346 -7.4151 -7.4151 -7.3079 -7.3079 -7.2917 -7.2917 -2.3415 -2.3415 -0.9175 -0.9175 -0.7587 -0.7587 -0.7500 -0.7500 -0.0682 -0.0682 0.0077 0.0077 0.0175 0.0175 0.6122 0.6122 0.6133 0.6133 1.1603 1.1603 1.1760 1.1760 1.2415 1.2415 1.2953 1.2953 1.4389 1.4389 1.4770 1.4770 1.8663 1.8663 1.8943 1.8943 1.9184 1.9184 9.6321 9.6321 12.1913 12.1913 12.1917 12.1917 12.4076 12.4076 12.7166 12.7166 12.7180 12.7180 14.0854 14.1462 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 ( 8348 PWs) bands (ev): -45.0629 -45.0629 -23.8959 -23.8959 -23.8818 -23.8818 -18.6686 -18.6686 -18.0096 -18.0096 -17.9470 -17.9470 -17.9402 -17.9402 -17.8081 -17.8081 -17.7948 -17.7948 -16.9914 -16.9914 -16.8359 -16.8359 -16.7920 -16.7920 -7.6185 -7.6185 -7.5732 -7.5732 -7.3789 -7.3789 -7.3287 -7.3287 -7.3274 -7.3274 -7.2814 -7.2814 -2.1239 -2.1239 -1.0981 -1.0981 -0.6332 -0.6332 -0.6223 -0.6223 -0.1225 -0.1225 0.0605 0.0605 0.0789 0.0789 0.5198 0.5198 0.5245 0.5245 0.8399 0.8399 0.9987 0.9987 1.0099 1.0099 1.3674 1.3674 1.3997 1.3997 1.4362 1.4362 1.7577 1.7577 1.7871 1.7871 1.8347 1.8347 10.7705 10.7705 11.9283 11.9283 12.7693 12.7693 12.7701 12.7701 13.2508 13.2508 13.2512 13.2512 14.0263 14.0276 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 ( 8321 PWs) bands (ev): -45.0629 -45.0629 -23.9095 -23.9095 -23.8723 -23.8723 -18.6471 -18.6471 -18.0423 -18.0423 -18.0262 -18.0262 -18.0188 -18.0188 -17.6948 -17.6948 -17.6907 -17.6907 -16.9859 -16.9859 -16.8353 -16.8353 -16.8149 -16.8149 -7.6818 -7.6818 -7.5636 -7.5636 -7.4346 -7.4346 -7.4151 -7.4151 -7.3079 -7.3079 -7.2917 -7.2917 -2.3415 -2.3415 -0.9175 -0.9175 -0.7587 -0.7587 -0.7500 -0.7500 -0.0682 -0.0682 0.0077 0.0077 0.0175 0.0175 0.6122 0.6122 0.6133 0.6133 1.1603 1.1603 1.1760 1.1760 1.2415 1.2415 1.2953 1.2953 1.4389 1.4389 1.4770 1.4770 1.8663 1.8663 1.8943 1.8943 1.9184 1.9184 9.6321 9.6321 12.1913 12.1913 12.1917 12.1917 12.4076 12.4076 12.7166 12.7166 12.7180 12.7180 14.0854 14.1444 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 ( 8340 PWs) bands (ev): -45.0629 -45.0629 -23.9082 -23.9082 -23.8728 -23.8728 -18.6417 -18.6417 -18.0670 -18.0670 -18.0538 -18.0538 -17.9617 -17.9617 -17.7596 -17.7596 -17.6417 -17.6417 -16.9845 -16.9845 -16.8299 -16.8299 -16.8227 -16.8227 -7.6736 -7.6736 -7.5607 -7.5607 -7.4316 -7.4316 -7.3968 -7.3968 -7.3029 -7.3029 -7.2907 -7.2907 -2.3107 -2.3107 -0.8104 -0.8104 -0.8021 -0.8021 -0.7900 -0.7900 -0.1408 -0.1408 0.0461 0.0461 0.0555 0.0555 0.5281 0.5281 0.6576 0.6576 1.1820 1.1820 1.1923 1.1923 1.2143 1.2143 1.2197 1.2197 1.4074 1.4074 1.4447 1.4447 1.8151 1.8151 1.8388 1.8388 1.9518 1.9518 9.7855 9.7855 12.2260 12.2260 12.2439 12.2439 12.5465 12.5465 12.7980 12.7980 12.7984 12.7984 13.8753 13.8753 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 ( 8372 PWs) bands (ev): -45.0629 -45.0629 -23.8986 -23.8986 -23.8787 -23.8787 -18.6460 -18.6460 -18.0445 -18.0445 -18.0303 -18.0303 -17.9423 -17.9423 -17.8097 -17.8097 -17.6887 -17.6887 -16.9849 -16.9849 -16.8362 -16.8362 -16.8073 -16.8073 -7.6263 -7.6263 -7.5611 -7.5611 -7.3901 -7.3901 -7.3265 -7.3265 -7.3106 -7.3106 -7.2780 -7.2780 -2.1384 -2.1384 -0.9533 -0.9533 -0.7193 -0.7193 -0.6421 -0.6421 -0.2012 -0.2012 0.0739 0.0739 0.1164 0.1164 0.3915 0.3915 0.6062 0.6062 0.9242 0.9242 1.0266 1.0266 1.1430 1.1430 1.2676 1.2676 1.3288 1.3288 1.3893 1.3893 1.7040 1.7040 1.7313 1.7313 1.8935 1.8935 10.6897 10.6897 12.3457 12.3457 12.6346 12.6346 12.7283 12.7283 13.1099 13.1099 13.2834 13.2834 13.7061 13.7061 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 ( 8372 PWs) bands (ev): -45.0629 -45.0629 -23.8894 -23.8894 -23.8865 -23.8865 -18.6537 -18.6537 -18.0389 -18.0389 -17.9763 -17.9763 -17.9494 -17.9494 -17.7977 -17.7977 -17.7624 -17.7624 -16.9860 -16.9860 -16.8369 -16.8369 -16.7991 -16.7991 -7.5902 -7.5902 -7.5789 -7.5789 -7.3493 -7.3493 -7.3355 -7.3355 -7.2954 -7.2954 -7.2806 -7.2806 -2.0527 -2.0527 -1.0360 -1.0360 -0.6499 -0.6499 -0.6088 -0.6088 -0.1215 -0.1215 -0.0155 -0.0155 0.1110 0.1110 0.3991 0.3991 0.4927 0.4927 0.9179 0.9179 1.0054 1.0054 1.0334 1.0334 1.2635 1.2635 1.2918 1.2918 1.3907 1.3907 1.6886 1.6886 1.7477 1.7477 1.8016 1.8016 11.4784 11.4784 11.8682 11.8683 12.7481 12.7481 13.1169 13.1169 13.1436 13.1436 13.3927 13.3927 13.9106 13.9106 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 ( 8334 PWs) bands (ev): -45.0629 -45.0629 -23.9017 -23.9017 -23.8770 -23.8770 -18.6538 -18.6538 -18.0624 -18.0624 -17.9905 -17.9905 -17.9397 -17.9397 -17.8044 -17.8044 -17.7026 -17.7026 -16.9835 -16.9835 -16.8387 -16.8387 -16.8038 -16.8038 -7.6416 -7.6416 -7.5629 -7.5629 -7.3998 -7.3998 -7.3583 -7.3583 -7.3111 -7.3111 -7.2820 -7.2820 -2.1963 -2.1963 -0.9644 -0.9644 -0.7642 -0.7642 -0.6387 -0.6387 -0.1186 -0.1186 0.0380 0.0380 0.0528 0.0528 0.5089 0.5089 0.5714 0.5714 0.9696 0.9696 1.1236 1.1236 1.1627 1.1627 1.2710 1.2710 1.3352 1.3352 1.4322 1.4322 1.7792 1.7792 1.8058 1.8058 1.8622 1.8622 10.3261 10.3261 12.3662 12.3662 12.6069 12.6069 12.6157 12.6157 12.7807 12.7807 13.1648 13.1649 13.9166 13.9167 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 ( 8348 PWs) bands (ev): -45.0629 -45.0629 -23.8959 -23.8959 -23.8818 -23.8818 -18.6686 -18.6686 -18.0096 -18.0096 -17.9470 -17.9470 -17.9402 -17.9402 -17.8081 -17.8081 -17.7948 -17.7948 -16.9914 -16.9914 -16.8359 -16.8359 -16.7920 -16.7920 -7.6185 -7.6185 -7.5732 -7.5732 -7.3789 -7.3789 -7.3287 -7.3287 -7.3274 -7.3274 -7.2814 -7.2814 -2.1239 -2.1239 -1.0981 -1.0981 -0.6332 -0.6332 -0.6223 -0.6223 -0.1225 -0.1225 0.0605 0.0605 0.0789 0.0789 0.5198 0.5198 0.5245 0.5245 0.8399 0.8399 0.9987 0.9987 1.0099 1.0099 1.3674 1.3674 1.3997 1.3997 1.4362 1.4362 1.7577 1.7577 1.7871 1.7871 1.8347 1.8347 10.7705 10.7705 11.9283 11.9283 12.7693 12.7693 12.7701 12.7701 13.2508 13.2508 13.2512 13.2512 14.0262 14.0275 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 ( 8372 PWs) bands (ev): -45.0629 -45.0629 -23.8986 -23.8986 -23.8787 -23.8787 -18.6460 -18.6460 -18.0445 -18.0445 -18.0303 -18.0303 -17.9423 -17.9423 -17.8097 -17.8097 -17.6887 -17.6887 -16.9849 -16.9849 -16.8362 -16.8362 -16.8073 -16.8073 -7.6263 -7.6263 -7.5611 -7.5611 -7.3901 -7.3901 -7.3265 -7.3265 -7.3106 -7.3106 -7.2780 -7.2780 -2.1384 -2.1384 -0.9533 -0.9533 -0.7193 -0.7193 -0.6421 -0.6421 -0.2012 -0.2012 0.0739 0.0739 0.1164 0.1164 0.3915 0.3915 0.6062 0.6062 0.9242 0.9242 1.0266 1.0266 1.1430 1.1430 1.2676 1.2676 1.3288 1.3288 1.3893 1.3893 1.7040 1.7040 1.7313 1.7313 1.8935 1.8935 10.6897 10.6897 12.3457 12.3457 12.6346 12.6346 12.7283 12.7283 13.1099 13.1099 13.2834 13.2834 13.7062 13.7062 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 ( 8360 PWs) bands (ev): -45.0629 -45.0629 -23.8967 -23.8967 -23.8787 -23.8787 -18.6129 -18.6129 -18.0755 -18.0755 -18.0619 -18.0619 -18.0193 -18.0193 -17.7542 -17.7542 -17.6382 -17.6382 -16.9866 -16.9866 -16.8293 -16.8293 -16.8259 -16.8259 -7.6140 -7.6140 -7.5515 -7.5515 -7.3859 -7.3859 -7.2995 -7.2995 -7.2841 -7.2841 -7.2687 -7.2687 -2.0807 -2.0807 -0.7664 -0.7664 -0.7509 -0.7509 -0.6559 -0.6559 -0.3427 -0.3427 0.1537 0.1537 0.1990 0.1990 0.2016 0.2016 0.6569 0.6569 0.8370 0.8370 1.0744 1.0744 1.0884 1.0884 1.1149 1.1149 1.3248 1.3248 1.3605 1.3605 1.5836 1.5836 1.6074 1.6074 1.9412 1.9412 11.2107 11.2107 12.3295 12.3295 12.7181 12.7182 12.8752 12.8752 13.1807 13.1807 13.6841 13.6841 13.6907 13.6907 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 ( 8358 PWs) bands (ev): -45.0629 -45.0629 -23.8919 -23.8919 -23.8826 -23.8826 -18.6186 -18.6186 -18.0618 -18.0618 -18.0392 -18.0392 -18.0317 -18.0317 -17.7366 -17.7366 -17.6863 -17.6863 -16.9847 -16.9847 -16.8321 -16.8321 -16.8193 -16.8193 -7.5938 -7.5938 -7.5593 -7.5593 -7.3629 -7.3629 -7.3100 -7.3100 -7.2732 -7.2732 -7.2658 -7.2658 -2.0255 -2.0255 -0.8536 -0.8536 -0.6963 -0.6963 -0.6200 -0.6200 -0.2958 -0.2958 0.0888 0.0888 0.1658 0.1658 0.1990 0.1990 0.5820 0.5820 0.9213 0.9213 1.0521 1.0521 1.0635 1.0635 1.1366 1.1366 1.2221 1.2221 1.3495 1.3495 1.5786 1.5786 1.6176 1.6176 1.8871 1.8871 11.9461 11.9461 12.1487 12.1487 12.5981 12.5981 12.9620 12.9621 13.0156 13.0156 13.8014 13.8014 13.8797 13.8797 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 ( 8372 PWs) bands (ev): -45.0629 -45.0629 -23.8894 -23.8894 -23.8865 -23.8865 -18.6537 -18.6537 -18.0389 -18.0389 -17.9763 -17.9763 -17.9494 -17.9494 -17.7977 -17.7977 -17.7624 -17.7624 -16.9860 -16.9860 -16.8369 -16.8369 -16.7991 -16.7991 -7.5902 -7.5902 -7.5789 -7.5789 -7.3493 -7.3493 -7.3355 -7.3355 -7.2954 -7.2954 -7.2806 -7.2806 -2.0527 -2.0527 -1.0360 -1.0360 -0.6499 -0.6499 -0.6088 -0.6088 -0.1215 -0.1215 -0.0155 -0.0155 0.1110 0.1110 0.3991 0.3991 0.4927 0.4927 0.9179 0.9179 1.0054 1.0054 1.0334 1.0334 1.2635 1.2635 1.2918 1.2918 1.3907 1.3907 1.6886 1.6886 1.7477 1.7477 1.8016 1.8016 11.4784 11.4784 11.8682 11.8682 12.7481 12.7481 13.1169 13.1169 13.1436 13.1436 13.3927 13.3927 13.9106 13.9108 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 ( 8372 PWs) bands (ev): -45.0629 -45.0629 -23.8986 -23.8986 -23.8787 -23.8787 -18.6460 -18.6460 -18.0445 -18.0445 -18.0303 -18.0303 -17.9423 -17.9423 -17.8097 -17.8097 -17.6887 -17.6887 -16.9849 -16.9849 -16.8362 -16.8362 -16.8073 -16.8073 -7.6263 -7.6263 -7.5611 -7.5611 -7.3901 -7.3901 -7.3265 -7.3265 -7.3106 -7.3106 -7.2780 -7.2780 -2.1384 -2.1384 -0.9533 -0.9533 -0.7193 -0.7193 -0.6421 -0.6421 -0.2012 -0.2012 0.0739 0.0739 0.1164 0.1164 0.3915 0.3915 0.6062 0.6062 0.9242 0.9242 1.0266 1.0266 1.1430 1.1430 1.2676 1.2676 1.3288 1.3288 1.3893 1.3893 1.7040 1.7040 1.7313 1.7313 1.8935 1.8935 10.6897 10.6897 12.3457 12.3457 12.6346 12.6346 12.7283 12.7283 13.1099 13.1099 13.2834 13.2834 13.7061 13.7062 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 ( 8334 PWs) bands (ev): -45.0629 -45.0629 -23.9017 -23.9017 -23.8770 -23.8770 -18.6538 -18.6538 -18.0624 -18.0624 -17.9905 -17.9905 -17.9397 -17.9397 -17.8044 -17.8044 -17.7026 -17.7026 -16.9835 -16.9835 -16.8387 -16.8387 -16.8038 -16.8038 -7.6416 -7.6416 -7.5629 -7.5629 -7.3998 -7.3998 -7.3583 -7.3583 -7.3111 -7.3111 -7.2820 -7.2820 -2.1963 -2.1963 -0.9644 -0.9644 -0.7642 -0.7642 -0.6387 -0.6387 -0.1186 -0.1186 0.0380 0.0380 0.0528 0.0528 0.5089 0.5089 0.5714 0.5714 0.9696 0.9696 1.1236 1.1236 1.1627 1.1627 1.2710 1.2710 1.3352 1.3352 1.4322 1.4322 1.7792 1.7792 1.8058 1.8058 1.8622 1.8622 10.3261 10.3261 12.3662 12.3662 12.6069 12.6069 12.6157 12.6157 12.7807 12.7807 13.1648 13.1649 13.9164 13.9166 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 ( 8343 PWs) bands (ev): -45.0629 -45.0629 -23.8913 -23.8913 -23.8837 -23.8837 -18.6326 -18.6326 -18.0658 -18.0658 -18.0310 -18.0310 -17.9680 -17.9680 -17.7762 -17.7762 -17.7033 -17.7033 -16.9828 -16.9828 -16.8342 -16.8342 -16.8124 -16.8124 -7.5926 -7.5926 -7.5658 -7.5658 -7.3564 -7.3564 -7.3204 -7.3204 -7.2835 -7.2835 -7.2715 -7.2715 -2.0354 -2.0354 -0.9062 -0.9062 -0.7085 -0.7085 -0.6206 -0.6206 -0.2001 -0.2001 -0.0265 -0.0265 0.1867 0.1867 0.2834 0.2834 0.5308 0.5308 0.9775 0.9775 1.0335 1.0335 1.0680 1.0680 1.2095 1.2095 1.2302 1.2302 1.3122 1.3122 1.5907 1.5907 1.7250 1.7250 1.8310 1.8310 11.5962 11.5962 12.4018 12.4018 12.6181 12.6181 12.9151 12.9151 13.0685 13.0685 13.4971 13.4971 13.7867 13.7868 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 ( 8372 PWs) bands (ev): -45.0629 -45.0629 -23.8894 -23.8894 -23.8865 -23.8865 -18.6537 -18.6537 -18.0389 -18.0389 -17.9763 -17.9763 -17.9494 -17.9494 -17.7977 -17.7977 -17.7624 -17.7624 -16.9860 -16.9860 -16.8369 -16.8369 -16.7991 -16.7991 -7.5902 -7.5902 -7.5789 -7.5789 -7.3493 -7.3493 -7.3355 -7.3355 -7.2954 -7.2954 -7.2806 -7.2806 -2.0527 -2.0527 -1.0360 -1.0360 -0.6499 -0.6499 -0.6088 -0.6088 -0.1215 -0.1215 -0.0155 -0.0155 0.1110 0.1110 0.3991 0.3991 0.4927 0.4927 0.9179 0.9179 1.0054 1.0054 1.0334 1.0334 1.2635 1.2635 1.2918 1.2918 1.3907 1.3907 1.6886 1.6886 1.7477 1.7477 1.8016 1.8016 11.4784 11.4784 11.8682 11.8682 12.7481 12.7481 13.1169 13.1170 13.1436 13.1436 13.3927 13.3928 13.9107 13.9108 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 ( 8343 PWs) bands (ev): -45.0629 -45.0629 -23.8913 -23.8913 -23.8837 -23.8837 -18.6326 -18.6326 -18.0658 -18.0658 -18.0310 -18.0310 -17.9680 -17.9680 -17.7762 -17.7762 -17.7033 -17.7033 -16.9828 -16.9828 -16.8342 -16.8342 -16.8124 -16.8124 -7.5926 -7.5926 -7.5658 -7.5658 -7.3564 -7.3564 -7.3204 -7.3204 -7.2835 -7.2835 -7.2715 -7.2715 -2.0354 -2.0354 -0.9062 -0.9062 -0.7085 -0.7085 -0.6206 -0.6206 -0.2001 -0.2001 -0.0265 -0.0265 0.1867 0.1867 0.2834 0.2834 0.5308 0.5308 0.9775 0.9775 1.0335 1.0335 1.0680 1.0680 1.2095 1.2095 1.2302 1.2302 1.3122 1.3122 1.5907 1.5907 1.7250 1.7250 1.8310 1.8310 11.5962 11.5962 12.4018 12.4018 12.6181 12.6181 12.9151 12.9151 13.0685 13.0685 13.4971 13.4971 13.7867 13.7868 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 ( 8358 PWs) bands (ev): -45.0629 -45.0629 -23.8919 -23.8919 -23.8826 -23.8826 -18.6186 -18.6186 -18.0618 -18.0618 -18.0392 -18.0392 -18.0317 -18.0317 -17.7366 -17.7366 -17.6863 -17.6863 -16.9847 -16.9847 -16.8321 -16.8321 -16.8193 -16.8193 -7.5938 -7.5938 -7.5593 -7.5593 -7.3629 -7.3629 -7.3100 -7.3100 -7.2732 -7.2732 -7.2658 -7.2658 -2.0255 -2.0255 -0.8536 -0.8536 -0.6963 -0.6963 -0.6200 -0.6200 -0.2958 -0.2958 0.0888 0.0888 0.1658 0.1658 0.1990 0.1990 0.5820 0.5820 0.9213 0.9213 1.0521 1.0521 1.0635 1.0635 1.1366 1.1366 1.2221 1.2221 1.3495 1.3495 1.5786 1.5786 1.6176 1.6176 1.8871 1.8871 11.9461 11.9461 12.1487 12.1487 12.5981 12.5981 12.9620 12.9621 13.0156 13.0156 13.8014 13.8014 13.8797 13.8797 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 6.7655 ev ! total energy = -513.55905781 Ry Harris-Foulkes estimate = -513.55905781 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.95644050 Ry hartree contribution = 158.96556067 Ry xc contribution = -98.41989137 Ry ewald contribution = -333.14828661 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2NaAlF6.save init_run : 2.23s CPU 2.33s WALL ( 1 calls) electrons : 55.32s CPU 55.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 1.90s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 47.56s CPU 48.06s WALL ( 8 calls) sum_band : 6.98s CPU 7.03s 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 : 0.74s CPU 0.78s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 323 calls) cegterg : 45.91s CPU 46.39s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.66s WALL ( 152 calls) addusdens : 0.56s CPU 0.56s WALL ( 8 calls) Called by *egterg: h_psi : 29.46s CPU 29.65s WALL ( 822 calls) s_psi : 1.95s CPU 1.85s WALL ( 822 calls) g_psi : 0.06s CPU 0.06s WALL ( 651 calls) cdiaghg : 11.09s CPU 11.05s WALL ( 803 calls) cegterg:over : 1.79s CPU 1.84s WALL ( 651 calls) cegterg:upda : 1.39s CPU 1.61s WALL ( 651 calls) cegterg:last : 0.47s CPU 0.50s WALL ( 152 calls) cdiaghg:chol : 0.67s CPU 0.65s WALL ( 803 calls) cdiaghg:inve : 0.46s CPU 0.46s WALL ( 803 calls) cdiaghg:para : 0.80s CPU 0.86s WALL ( 1606 calls) Called by h_psi: h_psi:vloc : 25.64s CPU 25.91s WALL ( 822 calls) h_psi:vnl : 3.71s CPU 3.63s WALL ( 822 calls) add_vuspsi : 1.77s CPU 1.83s WALL ( 822 calls) General routines calbec : 2.60s CPU 2.42s WALL ( 974 calls) fft : 0.09s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 28.51s CPU 28.90s WALL ( 170916 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 8.78s CPU 9.15s WALL ( 171247 calls) PWSCF : 1m 1.94s CPU 1m 7.58s WALL This run was terminated on: 19:25:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=