Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:17:52 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 60 60 17 1863 1863 275 Max 61 61 18 1867 1867 280 Sum 2185 2185 613 67097 67097 9985 bravais-lattice index = 14 lattice parameter (alat) = 8.7644 a.u. unit-cell volume = 476.0465 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.764385 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 67097 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 488, 22) NL pseudopotentials 0.28 Mb ( 244, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1864) G-vector shells 0.00 Mb ( 459) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 488, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.05 Mb ( 76, 2, 22) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 13.98559, renormalised to 14.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 30.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 3.9 total cpu time spent up to now is 10.1 secs total energy = -64.67414292 Ry Harris-Foulkes estimate = -64.67745446 Ry estimated scf accuracy < 0.01348890 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-05, avg # of iterations = 1.2 total cpu time spent up to now is 12.6 secs total energy = -64.67485025 Ry Harris-Foulkes estimate = -64.67502932 Ry estimated scf accuracy < 0.00086364 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-06, avg # of iterations = 3.5 total cpu time spent up to now is 15.8 secs total energy = -64.67497887 Ry Harris-Foulkes estimate = -64.67499467 Ry estimated scf accuracy < 0.00007763 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-07, avg # of iterations = 2.9 total cpu time spent up to now is 18.8 secs total energy = -64.67499049 Ry Harris-Foulkes estimate = -64.67499052 Ry estimated scf accuracy < 0.00000107 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-09, avg # of iterations = 3.2 total cpu time spent up to now is 22.2 secs total energy = -64.67499089 Ry Harris-Foulkes estimate = -64.67499090 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.8 total cpu time spent up to now is 25.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8393 PWs) bands (ev): -42.8946 -42.8946 -42.0299 -42.0299 -42.0214 -42.0214 -5.2461 -5.2461 3.5875 3.5875 4.2204 4.2204 4.2204 4.2204 6.2918 6.2918 6.9797 6.9797 6.9797 6.9797 6.9995 6.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 8381 PWs) bands (ev): -42.8945 -42.8945 -42.0295 -42.0295 -42.0218 -42.0218 -5.1417 -5.1417 2.7478 2.7478 3.6907 3.6907 4.0300 4.0300 6.5063 6.5063 7.2475 7.2475 7.2746 7.2746 8.0645 8.0645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8405 PWs) bands (ev): -42.8944 -42.8944 -42.0283 -42.0283 -42.0230 -42.0230 -4.8740 -4.8740 1.2592 1.2592 3.3759 3.3759 3.7358 3.7358 6.4175 6.4175 6.8070 6.8070 6.8146 6.8146 9.2185 9.2185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8438 PWs) bands (ev): -42.8942 -42.8942 -42.0266 -42.0266 -42.0247 -42.0247 -4.6111 -4.6111 0.3257 0.3257 3.2108 3.2108 3.5738 3.5738 6.2965 6.2965 6.3105 6.3105 6.3467 6.3467 9.8029 9.8029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8381 PWs) bands (ev): -42.8945 -42.8945 -42.0295 -42.0295 -42.0218 -42.0218 -5.1417 -5.1417 2.7478 2.7478 3.6907 3.6907 4.0300 4.0300 6.5063 6.5063 7.2475 7.2475 7.2746 7.2746 8.0645 8.0645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8396 PWs) bands (ev): -42.8945 -42.8945 -42.0294 -42.0294 -42.0219 -42.0219 -5.1062 -5.1062 2.9200 2.9200 3.3758 3.3758 3.5090 3.5090 6.9937 6.9937 7.0320 7.0320 7.6761 7.6762 7.8319 7.8322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8384 PWs) bands (ev): -42.8943 -42.8943 -42.0286 -42.0286 -42.0227 -42.0227 -4.8894 -4.8894 1.7265 1.7265 2.9033 2.9033 3.2887 3.2887 6.4028 6.4028 7.3816 7.3816 7.5878 7.5878 7.9821 7.9821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8401 PWs) bands (ev): -42.8942 -42.8942 -42.0271 -42.0271 -42.0242 -42.0242 -4.6115 -4.6115 0.6437 0.6437 2.7034 2.7034 2.9955 2.9955 6.0776 6.0776 7.2870 7.2870 7.3797 7.3797 8.9250 8.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8396 PWs) bands (ev): -42.8942 -42.8942 -42.0259 -42.0259 -42.0254 -42.0254 -4.5111 -4.5111 0.3353 0.3353 2.4800 2.4800 3.1072 3.1072 6.1218 6.1218 6.8840 6.8840 7.3865 7.3865 10.2405 10.2405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0276 -42.0276 -42.0237 -42.0237 -4.7020 -4.7020 0.9382 0.9382 2.4386 2.4386 3.5375 3.5375 6.3889 6.3889 6.8729 6.8729 7.6278 7.6278 8.8024 8.8024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8370 PWs) bands (ev): -42.8944 -42.8944 -42.0289 -42.0289 -42.0224 -42.0224 -4.9807 -4.9807 2.0340 2.0340 2.8452 2.8452 3.9568 3.9568 6.6225 6.6225 7.3646 7.3646 7.5264 7.5264 7.9757 7.9757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8405 PWs) bands (ev): -42.8944 -42.8944 -42.0283 -42.0283 -42.0230 -42.0230 -4.8740 -4.8740 1.2592 1.2592 3.3759 3.3759 3.7358 3.7358 6.4175 6.4175 6.8070 6.8070 6.8146 6.8146 9.2185 9.2185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8384 PWs) bands (ev): -42.8943 -42.8943 -42.0286 -42.0286 -42.0227 -42.0227 -4.8894 -4.8894 1.7265 1.7265 2.9033 2.9033 3.2887 3.2887 6.4028 6.4028 7.3816 7.3816 7.5878 7.5878 7.9821 7.9821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8380 PWs) bands (ev): -42.8943 -42.8943 -42.0282 -42.0282 -42.0231 -42.0231 -4.7397 -4.7397 1.7299 1.7299 2.3577 2.3577 2.5756 2.5756 5.5743 5.5743 7.0087 7.0087 9.0434 9.0435 9.2817 9.2817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8416 PWs) bands (ev): -42.8942 -42.8942 -42.0274 -42.0274 -42.0239 -42.0239 -4.5076 -4.5076 1.0087 1.0087 1.9818 1.9818 2.3040 2.3040 5.4249 5.4249 7.4455 7.4455 9.0446 9.0446 9.2742 9.2742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8417 PWs) bands (ev): -42.8941 -42.8941 -42.0262 -42.0262 -42.0251 -42.0251 -4.3736 -4.3736 0.6715 0.6715 1.4954 1.4954 2.4327 2.4327 5.6858 5.6858 8.5062 8.5062 8.7538 8.7538 9.1812 9.1812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8420 PWs) bands (ev): -42.8942 -42.8942 -42.0265 -42.0265 -42.0249 -42.0249 -4.4733 -4.4733 0.8109 0.8109 1.4844 1.4844 2.9209 2.9209 6.0343 6.0343 7.8820 7.8820 8.7867 8.7867 9.1346 9.1346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0276 -42.0276 -42.0237 -42.0237 -4.7020 -4.7020 0.9382 0.9382 2.4386 2.4386 3.5375 3.5375 6.3889 6.3889 6.8729 6.8729 7.6278 7.6278 8.8024 8.8024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8438 PWs) bands (ev): -42.8942 -42.8942 -42.0266 -42.0266 -42.0247 -42.0247 -4.6111 -4.6111 0.3257 0.3257 3.2108 3.2108 3.5738 3.5738 6.2965 6.2965 6.3105 6.3105 6.3467 6.3467 9.8029 9.8029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8401 PWs) bands (ev): -42.8942 -42.8942 -42.0271 -42.0271 -42.0242 -42.0242 -4.6115 -4.6115 0.6437 0.6437 2.7034 2.7034 2.9955 2.9955 6.0776 6.0776 7.2870 7.2870 7.3797 7.3797 8.9250 8.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8416 PWs) bands (ev): -42.8942 -42.8942 -42.0274 -42.0274 -42.0239 -42.0239 -4.5076 -4.5076 1.0087 1.0087 1.9818 1.9818 2.3040 2.3040 5.4249 5.4249 7.4455 7.4455 9.0446 9.0446 9.2742 9.2742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8388 PWs) bands (ev): -42.8941 -42.8941 -42.0273 -42.0273 -42.0240 -42.0240 -4.3650 -4.3650 0.7939 0.7939 1.8305 1.8305 2.0580 2.0580 4.8098 4.8098 7.0192 7.0192 10.4188 10.4188 10.7064 10.7064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8396 PWs) bands (ev): -42.8941 -42.8941 -42.0269 -42.0269 -42.0244 -42.0244 -4.3013 -4.3013 0.7353 0.7353 1.4925 1.4925 2.0239 2.0239 5.1075 5.1075 7.4387 7.4387 10.1506 10.1506 10.5579 10.5579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8417 PWs) bands (ev): -42.8941 -42.8941 -42.0262 -42.0262 -42.0251 -42.0251 -4.3736 -4.3736 0.6715 0.6715 1.4954 1.4954 2.4327 2.4327 5.6858 5.6858 8.5062 8.5062 8.7538 8.7538 9.1812 9.1812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8396 PWs) bands (ev): -42.8942 -42.8942 -42.0259 -42.0259 -42.0254 -42.0254 -4.5111 -4.5111 0.3353 0.3353 2.4800 2.4800 3.1072 3.1072 6.1218 6.1218 6.8840 6.8840 7.3865 7.3865 10.2405 10.2405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8384 PWs) bands (ev): -42.8943 -42.8943 -42.0286 -42.0286 -42.0227 -42.0227 -4.8894 -4.8894 1.7265 1.7265 2.9033 2.9033 3.2887 3.2887 6.4028 6.4028 7.3816 7.3816 7.5878 7.5878 7.9821 7.9821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8370 PWs) bands (ev): -42.8944 -42.8944 -42.0289 -42.0289 -42.0224 -42.0224 -4.9807 -4.9807 2.0340 2.0340 2.8452 2.8452 3.9568 3.9568 6.6225 6.6225 7.3646 7.3646 7.5264 7.5264 7.9757 7.9757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8409 PWs) bands (ev): -42.8942 -42.8942 -42.0277 -42.0277 -42.0236 -42.0236 -4.6600 -4.6600 1.2105 1.2105 2.0779 2.0779 2.9365 2.9365 6.2847 6.2847 7.3621 7.3621 7.7327 7.7327 9.2989 9.2989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8411 PWs) bands (ev): -42.8941 -42.8941 -42.0264 -42.0264 -42.0249 -42.0249 -4.4429 -4.4429 0.6534 0.6534 1.7996 1.7996 2.5074 2.5074 6.5243 6.5243 6.9705 6.9705 8.9127 8.9127 9.2222 9.2222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8401 PWs) bands (ev): -42.8942 -42.8942 -42.0271 -42.0271 -42.0242 -42.0242 -4.6115 -4.6115 0.6437 0.6437 2.7034 2.7034 2.9955 2.9955 6.0776 6.0776 7.2870 7.2870 7.3797 7.3797 8.9250 8.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8418 PWs) bands (ev): -42.8943 -42.8943 -42.0276 -42.0276 -42.0237 -42.0237 -4.7020 -4.7020 0.9382 0.9382 2.4386 2.4386 3.5375 3.5375 6.3889 6.3889 6.8729 6.8729 7.6278 7.6278 8.8024 8.8024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8409 PWs) bands (ev): -42.8942 -42.8942 -42.0277 -42.0277 -42.0236 -42.0236 -4.6600 -4.6600 1.2105 1.2105 2.0779 2.0779 2.9365 2.9365 6.2847 6.2847 7.3621 7.3621 7.7327 7.7327 9.2989 9.2989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8416 PWs) bands (ev): -42.8942 -42.8942 -42.0274 -42.0274 -42.0239 -42.0239 -4.5076 -4.5076 1.0087 1.0087 1.9818 1.9818 2.3040 2.3040 5.4249 5.4249 7.4455 7.4455 9.0446 9.0446 9.2742 9.2742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8415 PWs) bands (ev): -42.8941 -42.8941 -42.0268 -42.0268 -42.0246 -42.0246 -4.3478 -4.3478 0.8443 0.8443 1.6027 1.6027 1.8749 1.8749 5.6928 5.6928 7.7526 7.7526 8.6378 8.6378 10.7970 10.7970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8394 PWs) bands (ev): -42.8941 -42.8941 -42.0259 -42.0259 -42.0255 -42.0255 -4.3171 -4.3171 0.9395 0.9395 1.1809 1.1809 1.9559 1.9559 6.3469 6.3469 7.8067 7.8067 8.9359 8.9359 9.5467 9.5467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8411 PWs) bands (ev): -42.8941 -42.8941 -42.0264 -42.0264 -42.0249 -42.0249 -4.4429 -4.4429 0.6534 0.6534 1.7996 1.7996 2.5074 2.5074 6.5243 6.5243 6.9705 6.9705 8.9127 8.9127 9.2222 9.2222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8396 PWs) bands (ev): -42.8942 -42.8942 -42.0259 -42.0259 -42.0254 -42.0254 -4.5111 -4.5111 0.3353 0.3353 2.4800 2.4800 3.1072 3.1072 6.1218 6.1218 6.8840 6.8840 7.3865 7.3865 10.2405 10.2405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8411 PWs) bands (ev): -42.8941 -42.8941 -42.0264 -42.0264 -42.0249 -42.0249 -4.4429 -4.4429 0.6534 0.6534 1.7996 1.7996 2.5074 2.5074 6.5243 6.5243 6.9705 6.9705 8.9127 8.9127 9.2222 9.2222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8415 PWs) bands (ev): -42.8941 -42.8941 -42.0268 -42.0268 -42.0246 -42.0246 -4.3478 -4.3478 0.8443 0.8443 1.6027 1.6027 1.8749 1.8749 5.6928 5.6928 7.7526 7.7526 8.6378 8.6378 10.7970 10.7970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8396 PWs) bands (ev): -42.8941 -42.8941 -42.0269 -42.0269 -42.0244 -42.0244 -4.3013 -4.3013 0.7353 0.7353 1.4925 1.4925 2.0239 2.0239 5.1075 5.1075 7.4387 7.4387 10.1506 10.1506 10.5579 10.5579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8417 PWs) bands (ev): -42.8941 -42.8941 -42.0262 -42.0262 -42.0251 -42.0251 -4.3736 -4.3736 0.6715 0.6715 1.4954 1.4954 2.4327 2.4327 5.6858 5.6858 8.5062 8.5062 8.7538 8.7538 9.1812 9.1812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8411 PWs) bands (ev): -42.8941 -42.8941 -42.0264 -42.0264 -42.0249 -42.0249 -4.4429 -4.4429 0.6534 0.6534 1.7996 1.7996 2.5074 2.5074 6.5243 6.5243 6.9705 6.9705 8.9127 8.9127 9.2222 9.2222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8420 PWs) bands (ev): -42.8942 -42.8942 -42.0265 -42.0265 -42.0249 -42.0249 -4.4733 -4.4733 0.8109 0.8109 1.4844 1.4844 2.9209 2.9209 6.0343 6.0343 7.8820 7.8820 8.7867 8.7867 9.1346 9.1346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8394 PWs) bands (ev): -42.8941 -42.8941 -42.0259 -42.0259 -42.0255 -42.0255 -4.3171 -4.3171 0.9395 0.9395 1.1809 1.1809 1.9559 1.9559 6.3469 6.3469 7.8067 7.8067 8.9359 8.9359 9.5467 9.5467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5258 ev ! total energy = -64.67499090 Ry Harris-Foulkes estimate = -64.67499090 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.47996579 Ry hartree contribution = 11.72359436 Ry xc contribution = -23.25227168 Ry ewald contribution = -29.66634778 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file Li3Sb.save init_run : 1.65s CPU 1.74s WALL ( 1 calls) electrons : 21.85s CPU 22.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.50s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.28s CPU 18.65s WALL ( 7 calls) sum_band : 3.32s CPU 3.34s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.04s CPU 0.03s WALL ( 7 calls) newd : 0.22s CPU 0.25s WALL ( 7 calls) mix_rho : 0.01s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 660 calls) cegterg : 17.16s CPU 17.40s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.37s WALL ( 308 calls) addusdens : 0.19s CPU 0.20s WALL ( 7 calls) Called by *egterg: h_psi : 14.44s CPU 14.70s WALL ( 1286 calls) s_psi : 0.31s CPU 0.31s WALL ( 1286 calls) g_psi : 0.01s CPU 0.03s WALL ( 934 calls) cdiaghg : 2.70s CPU 2.49s WALL ( 1198 calls) cegterg:over : 0.28s CPU 0.32s WALL ( 934 calls) cegterg:upda : 0.32s CPU 0.36s WALL ( 934 calls) cegterg:last : 0.06s CPU 0.12s WALL ( 308 calls) cdiaghg:chol : 0.19s CPU 0.17s WALL ( 1198 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1198 calls) cdiaghg:para : 0.18s CPU 0.18s WALL ( 2396 calls) Called by h_psi: h_psi:vloc : 13.76s CPU 13.89s WALL ( 1286 calls) h_psi:vnl : 0.65s CPU 0.78s WALL ( 1286 calls) add_vuspsi : 0.30s CPU 0.37s WALL ( 1286 calls) General routines calbec : 0.48s CPU 0.52s WALL ( 1594 calls) fft : 0.07s CPU 0.07s WALL ( 135 calls) fftw : 15.42s CPU 15.54s WALL ( 89424 calls) Parallel routines fft_scatter : 4.87s CPU 5.06s WALL ( 89559 calls) PWSCF : 26.11s CPU 28.79s WALL This run was terminated on: 20:18:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=