Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:16 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 33 20 6 774 363 61 Max 34 21 7 778 376 63 Sum 1213 745 223 27941 13323 2229 bravais-lattice index = 14 lattice parameter (alat) = 8.2713 a.u. unit-cell volume = 400.1368 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 8.271314 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 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Sb 5.00 121.76000 Sb( 1.00) Y 11.00 88.90590 Y( 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: 27941 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13323 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 98, 24) NL pseudopotentials 0.05 Mb ( 49, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 777) G-vector shells 0.00 Mb ( 259) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 98, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 15.99535, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 26.9 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.3 total cpu time spent up to now is 5.0 secs total energy = -103.58038578 Ry Harris-Foulkes estimate = -103.59659641 Ry estimated scf accuracy < 0.03493285 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6.3 secs total energy = -103.58729025 Ry Harris-Foulkes estimate = -103.59525144 Ry estimated scf accuracy < 0.01380905 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-05, avg # of iterations = 2.8 total cpu time spent up to now is 7.6 secs total energy = -103.59095568 Ry Harris-Foulkes estimate = -103.59096829 Ry estimated scf accuracy < 0.00060934 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-06, avg # of iterations = 3.2 total cpu time spent up to now is 9.0 secs total energy = -103.59104892 Ry Harris-Foulkes estimate = -103.59105046 Ry estimated scf accuracy < 0.00000364 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 4.1 total cpu time spent up to now is 10.6 secs total energy = -103.59105253 Ry Harris-Foulkes estimate = -103.59105266 Ry estimated scf accuracy < 0.00000040 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.1 total cpu time spent up to now is 11.9 secs total energy = -103.59105258 Ry Harris-Foulkes estimate = -103.59105270 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.1 total cpu time spent up to now is 13.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -34.4116 -34.4116 -15.3697 -15.3697 -13.9249 -13.9249 -13.9249 -13.9249 -1.3657 -1.3657 8.6476 8.6476 9.4577 9.4577 9.4577 9.4578 9.5290 9.5290 9.5292 9.5293 9.5809 9.5811 10.1324 10.1324 occupation numbers 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 0.1750 ( 1648 PWs) bands (ev): -34.4107 -34.4107 -15.3754 -15.3754 -13.9392 -13.9392 -13.9258 -13.9258 -1.1560 -1.1560 7.4600 7.4600 8.0797 8.0797 8.3107 8.3107 9.8462 9.8462 9.8560 9.8560 10.0771 10.0771 11.3264 11.3264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1636 PWs) bands (ev): -34.4086 -34.4086 -15.3885 -15.3885 -13.9705 -13.9705 -13.9277 -13.9277 -0.6037 -0.6037 5.6833 5.6833 7.0971 7.0971 7.3606 7.3606 10.3840 10.3840 10.4860 10.4860 10.4976 10.4976 13.1068 13.1068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1652 PWs) bands (ev): -34.4070 -34.4070 -15.3992 -15.3992 -13.9949 -13.9949 -13.9293 -13.9293 -0.0154 -0.0154 4.4421 4.4421 6.6075 6.6075 6.8701 6.8701 11.1176 11.1176 11.2284 11.2284 11.2355 11.2355 12.4422 12.4422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1648 PWs) bands (ev): -34.4107 -34.4107 -15.3754 -15.3754 -13.9392 -13.9392 -13.9258 -13.9258 -1.1560 -1.1560 7.4600 7.4600 8.0797 8.0797 8.3107 8.3107 9.8462 9.8462 9.8560 9.8560 10.0771 10.0771 11.3264 11.3264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1655 PWs) bands (ev): -34.4104 -34.4104 -15.3773 -15.3773 -13.9386 -13.9386 -13.9315 -13.9315 -1.0995 -1.0995 7.0640 7.0640 8.1785 8.1785 8.5038 8.5038 9.1523 9.1523 10.2662 10.2662 10.7000 10.7000 10.9130 10.9130 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 0.1145 0.1145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1649 PWs) bands (ev): -34.4087 -34.4087 -15.3879 -15.3879 -13.9627 -13.9627 -13.9348 -13.9348 -0.6997 -0.6997 5.9666 5.9666 7.2959 7.2959 7.7166 7.7166 9.4315 9.4315 10.6427 10.6427 11.0545 11.0545 11.9540 11.9540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1647 PWs) bands (ev): -34.4069 -34.4069 -15.3993 -15.3993 -13.9883 -13.9883 -13.9378 -13.9378 -0.1599 -0.1599 4.9097 4.9097 6.5918 6.5918 7.0563 7.0563 10.0941 10.0941 11.3402 11.3402 11.5267 11.5267 12.9260 12.9260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1642 PWs) bands (ev): -34.4063 -34.4063 -15.4029 -15.4029 -13.9961 -13.9961 -13.9386 -13.9386 0.0626 0.0626 4.5227 4.5227 6.4486 6.4486 6.7955 6.7955 11.0064 11.0064 11.2553 11.2553 11.3513 11.3513 12.7312 12.7313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1637 PWs) bands (ev): -34.4074 -34.4074 -15.3958 -15.3958 -13.9813 -13.9813 -13.9359 -13.9359 -0.3078 -0.3078 5.1905 5.1905 6.7480 6.7480 6.9983 6.9983 10.5252 10.5252 10.7624 10.7624 11.4154 11.4154 12.3499 12.3499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1632 PWs) bands (ev): -34.4093 -34.4093 -15.3836 -15.3836 -13.9558 -13.9558 -13.9304 -13.9304 -0.8447 -0.8447 6.4168 6.4168 7.3803 7.3803 7.6463 7.6463 9.9421 9.9421 10.5358 10.5358 10.8531 10.8531 11.0502 11.0502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1636 PWs) bands (ev): -34.4086 -34.4086 -15.3885 -15.3885 -13.9705 -13.9705 -13.9277 -13.9277 -0.6037 -0.6037 5.6833 5.6833 7.0971 7.0971 7.3606 7.3606 10.3840 10.3840 10.4860 10.4860 10.4976 10.4976 13.1067 13.1068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1649 PWs) bands (ev): -34.4087 -34.4087 -15.3879 -15.3879 -13.9627 -13.9627 -13.9348 -13.9348 -0.6997 -0.6997 5.9666 5.9666 7.2959 7.2959 7.7166 7.7166 9.4315 9.4315 10.6427 10.6427 11.0545 11.0545 11.9540 11.9540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1644 PWs) bands (ev): -34.4074 -34.4074 -15.3947 -15.3947 -13.9689 -13.9689 -13.9465 -13.9465 -0.5506 -0.5506 5.6408 5.6408 7.6447 7.6447 8.0312 8.0312 8.4824 8.4824 10.5999 10.5999 11.8456 11.8458 12.0032 12.0033 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 0.3855 0.3855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1648 PWs) bands (ev): -34.4060 -34.4060 -15.4036 -15.4036 -13.9853 -13.9853 -13.9530 -13.9530 -0.2503 -0.2503 5.3711 5.3711 6.8592 6.8592 7.4973 7.4973 9.0021 9.0021 11.2210 11.2210 11.8038 11.8038 12.1116 12.1116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1648 PWs) bands (ev): -34.4053 -34.4053 -15.4078 -15.4078 -13.9925 -13.9925 -13.9568 -13.9568 -0.0005 -0.0005 5.2344 5.2344 6.0986 6.0986 7.0334 7.0334 9.8289 9.8289 11.5193 11.5193 11.6602 11.6602 12.5669 12.5669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1646 PWs) bands (ev): -34.4059 -34.4059 -15.4043 -15.4043 -13.9896 -13.9896 -13.9505 -13.9505 -0.0213 -0.0213 5.0376 5.0376 6.2224 6.2224 6.8325 6.8325 10.9290 10.9290 10.9511 10.9511 11.6190 11.6190 11.8657 11.8657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1637 PWs) bands (ev): -34.4074 -34.4074 -15.3958 -15.3958 -13.9813 -13.9813 -13.9359 -13.9359 -0.3078 -0.3078 5.1905 5.1905 6.7480 6.7480 6.9983 6.9983 10.5252 10.5252 10.7624 10.7624 11.4154 11.4154 12.3498 12.3498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1652 PWs) bands (ev): -34.4070 -34.4070 -15.3992 -15.3992 -13.9949 -13.9949 -13.9293 -13.9293 -0.0154 -0.0154 4.4421 4.4421 6.6075 6.6075 6.8701 6.8701 11.1176 11.1176 11.2284 11.2284 11.2355 11.2355 12.4422 12.4422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1647 PWs) bands (ev): -34.4069 -34.4069 -15.3993 -15.3993 -13.9883 -13.9883 -13.9378 -13.9378 -0.1599 -0.1599 4.9097 4.9097 6.5918 6.5918 7.0563 7.0563 10.0941 10.0941 11.3402 11.3402 11.5267 11.5267 12.9260 12.9260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1648 PWs) bands (ev): -34.4060 -34.4060 -15.4036 -15.4036 -13.9853 -13.9853 -13.9530 -13.9530 -0.2503 -0.2503 5.3711 5.3711 6.8592 6.8592 7.4973 7.4973 9.0021 9.0021 11.2210 11.2210 11.8038 11.8038 12.1116 12.1116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1644 PWs) bands (ev): -34.4049 -34.4049 -15.4088 -15.4088 -13.9927 -13.9927 -13.9588 -13.9588 -0.2377 -0.2377 5.4842 5.4842 7.5027 7.5027 7.9377 7.9377 8.0639 8.0639 10.9078 10.9078 11.6630 11.6630 12.0140 12.0144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1652 PWs) bands (ev): -34.4047 -34.4047 -15.4107 -15.4107 -13.9940 -13.9940 -13.9625 -13.9625 -0.1348 -0.1348 5.6083 5.6083 6.6223 6.6223 7.4769 7.4769 8.8180 8.8180 11.4924 11.4924 11.7604 11.7604 11.8727 11.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1648 PWs) bands (ev): -34.4053 -34.4053 -15.4078 -15.4078 -13.9925 -13.9925 -13.9568 -13.9568 -0.0005 -0.0005 5.2344 5.2344 6.0986 6.0986 7.0334 7.0334 9.8289 9.8289 11.5193 11.5193 11.6602 11.6602 12.5669 12.5670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1642 PWs) bands (ev): -34.4063 -34.4063 -15.4029 -15.4029 -13.9961 -13.9961 -13.9386 -13.9386 0.0626 0.0626 4.5227 4.5227 6.4486 6.4486 6.7955 6.7955 11.0064 11.0064 11.2553 11.2553 11.3513 11.3513 12.7312 12.7312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1649 PWs) bands (ev): -34.4087 -34.4087 -15.3879 -15.3879 -13.9627 -13.9627 -13.9348 -13.9348 -0.6997 -0.6997 5.9666 5.9666 7.2959 7.2959 7.7166 7.7166 9.4315 9.4315 10.6427 10.6427 11.0545 11.0545 11.9540 11.9540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1632 PWs) bands (ev): -34.4093 -34.4093 -15.3836 -15.3836 -13.9558 -13.9558 -13.9304 -13.9304 -0.8447 -0.8447 6.4168 6.4168 7.3803 7.3803 7.6463 7.6463 9.9421 9.9421 10.5358 10.5358 10.8531 10.8531 11.0502 11.0502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1647 PWs) bands (ev): -34.4070 -34.4070 -15.3976 -15.3976 -13.9785 -13.9785 -13.9443 -13.9443 -0.3427 -0.3427 5.3926 5.3926 6.8561 6.8561 7.1504 7.1504 9.7580 9.7580 11.1091 11.1091 11.6451 11.6451 11.8345 11.8345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1646 PWs) bands (ev): -34.4057 -34.4057 -15.4054 -15.4054 -13.9912 -13.9912 -13.9517 -13.9517 -0.0140 -0.0140 5.0361 5.0361 6.3196 6.3196 6.8302 6.8302 10.3941 10.3941 11.1712 11.1712 11.5817 11.5818 12.3951 12.3952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1647 PWs) bands (ev): -34.4069 -34.4069 -15.3993 -15.3993 -13.9883 -13.9883 -13.9378 -13.9378 -0.1599 -0.1599 4.9097 4.9097 6.5918 6.5918 7.0563 7.0563 10.0941 10.0941 11.3402 11.3402 11.5267 11.5267 12.9260 12.9260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1637 PWs) bands (ev): -34.4074 -34.4074 -15.3958 -15.3958 -13.9813 -13.9813 -13.9359 -13.9359 -0.3078 -0.3078 5.1905 5.1905 6.7480 6.7480 6.9983 6.9983 10.5252 10.5252 10.7624 10.7624 11.4154 11.4154 12.3499 12.3499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1647 PWs) bands (ev): -34.4070 -34.4070 -15.3976 -15.3976 -13.9785 -13.9785 -13.9443 -13.9443 -0.3427 -0.3427 5.3926 5.3926 6.8561 6.8561 7.1504 7.1504 9.7580 9.7580 11.1091 11.1091 11.6451 11.6451 11.8345 11.8345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1648 PWs) bands (ev): -34.4060 -34.4060 -15.4036 -15.4036 -13.9853 -13.9853 -13.9530 -13.9530 -0.2503 -0.2503 5.3711 5.3711 6.8592 6.8592 7.4973 7.4973 9.0021 9.0021 11.2210 11.2210 11.8038 11.8038 12.1116 12.1116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1647 PWs) bands (ev): -34.4050 -34.4050 -15.4090 -15.4090 -13.9904 -13.9904 -13.9621 -13.9621 -0.0995 -0.0995 5.5210 5.5210 6.5842 6.5842 6.8913 6.8913 9.5481 9.5481 11.2226 11.2226 11.6228 11.6228 12.0398 12.0398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1648 PWs) bands (ev): -34.4049 -34.4049 -15.4097 -15.4097 -13.9895 -13.9895 -13.9651 -13.9651 0.0078 0.0078 5.6366 5.6366 5.9656 5.9656 6.6930 6.6930 10.2578 10.2578 11.1424 11.1424 11.5978 11.5978 12.0255 12.0256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1646 PWs) bands (ev): -34.4057 -34.4057 -15.4054 -15.4054 -13.9912 -13.9912 -13.9517 -13.9517 -0.0140 -0.0140 5.0361 5.0361 6.3196 6.3196 6.8302 6.8302 10.3941 10.3941 11.1712 11.1712 11.5818 11.5818 12.3952 12.3952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1642 PWs) bands (ev): -34.4063 -34.4063 -15.4029 -15.4029 -13.9961 -13.9961 -13.9386 -13.9386 0.0626 0.0626 4.5227 4.5227 6.4486 6.4486 6.7955 6.7955 11.0064 11.0064 11.2553 11.2553 11.3513 11.3513 12.7312 12.7312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1646 PWs) bands (ev): -34.4057 -34.4057 -15.4054 -15.4054 -13.9912 -13.9912 -13.9517 -13.9517 -0.0140 -0.0140 5.0361 5.0361 6.3196 6.3196 6.8302 6.8302 10.3941 10.3941 11.1712 11.1712 11.5818 11.5818 12.3952 12.3953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1647 PWs) bands (ev): -34.4050 -34.4050 -15.4090 -15.4090 -13.9904 -13.9904 -13.9621 -13.9621 -0.0995 -0.0995 5.5210 5.5210 6.5842 6.5842 6.8913 6.8913 9.5481 9.5481 11.2226 11.2226 11.6228 11.6228 12.0398 12.0398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1652 PWs) bands (ev): -34.4047 -34.4047 -15.4107 -15.4107 -13.9940 -13.9940 -13.9625 -13.9625 -0.1348 -0.1348 5.6083 5.6083 6.6223 6.6223 7.4769 7.4769 8.8180 8.8180 11.4924 11.4924 11.7604 11.7604 11.8727 11.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1648 PWs) bands (ev): -34.4053 -34.4053 -15.4078 -15.4078 -13.9925 -13.9925 -13.9568 -13.9568 -0.0005 -0.0005 5.2344 5.2344 6.0986 6.0986 7.0334 7.0334 9.8289 9.8289 11.5193 11.5193 11.6602 11.6602 12.5669 12.5670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1646 PWs) bands (ev): -34.4057 -34.4057 -15.4054 -15.4054 -13.9912 -13.9912 -13.9517 -13.9517 -0.0140 -0.0140 5.0361 5.0361 6.3196 6.3196 6.8302 6.8302 10.3941 10.3941 11.1712 11.1712 11.5818 11.5818 12.3951 12.3952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1646 PWs) bands (ev): -34.4059 -34.4059 -15.4043 -15.4043 -13.9896 -13.9896 -13.9505 -13.9505 -0.0213 -0.0213 5.0376 5.0376 6.2224 6.2224 6.8325 6.8325 10.9290 10.9290 10.9511 10.9511 11.6190 11.6190 11.8657 11.8657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1648 PWs) bands (ev): -34.4049 -34.4049 -15.4097 -15.4097 -13.9895 -13.9895 -13.9651 -13.9651 0.0078 0.0078 5.6366 5.6366 5.9656 5.9656 6.6930 6.6930 10.2578 10.2578 11.1424 11.1424 11.5978 11.5978 12.0255 12.0257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4760 ev ! total energy = -103.59105261 Ry Harris-Foulkes estimate = -103.59105261 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.69926107 Ry hartree contribution = 15.80501039 Ry xc contribution = -30.22363375 Ry ewald contribution = -67.47313240 Ry smearing contrib. (-TS) = -0.00003578 Ry convergence has been achieved in 7 iterations Writing output data file YSb.save init_run : 0.56s CPU 0.64s WALL ( 1 calls) electrons : 9.88s CPU 10.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.41s CPU 0.45s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.84s CPU 8.13s WALL ( 8 calls) sum_band : 1.74s CPU 1.78s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.28s CPU 0.29s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 748 calls) cegterg : 7.49s CPU 7.67s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.70s WALL ( 352 calls) addusdens : 0.15s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 4.54s CPU 4.60s WALL ( 1399 calls) s_psi : 0.24s CPU 0.21s WALL ( 1399 calls) g_psi : 0.01s CPU 0.01s WALL ( 1003 calls) cdiaghg : 2.57s CPU 2.71s WALL ( 1311 calls) cegterg:over : 0.17s CPU 0.17s WALL ( 1003 calls) cegterg:upda : 0.12s CPU 0.14s WALL ( 1003 calls) cegterg:last : 0.07s CPU 0.06s WALL ( 352 calls) cdiaghg:chol : 0.10s CPU 0.15s WALL ( 1311 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1311 calls) cdiaghg:para : 0.17s CPU 0.20s WALL ( 2622 calls) Called by h_psi: h_psi:vloc : 4.08s CPU 4.11s WALL ( 1399 calls) h_psi:vnl : 0.46s CPU 0.48s WALL ( 1399 calls) add_vuspsi : 0.25s CPU 0.28s WALL ( 1399 calls) General routines calbec : 0.27s CPU 0.26s WALL ( 1751 calls) fft : 0.04s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.49s CPU 4.52s WALL ( 107792 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.30s CPU 2.27s WALL ( 108098 calls) PWSCF : 12.98s CPU 15.42s WALL This run was terminated on: 21:12:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=