Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:26 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 102 38 11 4154 938 143 Max 103 39 12 4160 959 147 Sum 3697 1393 397 149629 34015 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.8785 a.u. unit-cell volume = 345.7872 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.878460 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Be 4.00 9.01220 Be( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 149629 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 34015 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 242, 36) NL pseudopotentials 0.19 Mb ( 121, 104) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 4154) G-vector shells 0.01 Mb ( 825) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 242, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 104, 2, 36) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 27.99869, renormalised to 28.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 10.2 secs total energy = -207.39905540 Ry Harris-Foulkes estimate = -208.60787277 Ry estimated scf accuracy < 1.41859715 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 3.4 total cpu time spent up to now is 16.3 secs total energy = -207.37824694 Ry Harris-Foulkes estimate = -212.43849774 Ry estimated scf accuracy < 19.51952188 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 2.9 total cpu time spent up to now is 22.2 secs total energy = -208.39589254 Ry Harris-Foulkes estimate = -208.55076777 Ry estimated scf accuracy < 0.96417923 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 1.2 total cpu time spent up to now is 26.3 secs total energy = -208.47570547 Ry Harris-Foulkes estimate = -208.48309555 Ry estimated scf accuracy < 0.02075906 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 3.9 total cpu time spent up to now is 33.1 secs total energy = -208.48740427 Ry Harris-Foulkes estimate = -208.49212110 Ry estimated scf accuracy < 0.03870280 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-05, avg # of iterations = 1.2 total cpu time spent up to now is 37.2 secs total energy = -208.48931638 Ry Harris-Foulkes estimate = -208.48939196 Ry estimated scf accuracy < 0.00070923 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 3.4 total cpu time spent up to now is 42.6 secs total energy = -208.48944058 Ry Harris-Foulkes estimate = -208.48944353 Ry estimated scf accuracy < 0.00001731 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 3.5 total cpu time spent up to now is 48.7 secs total energy = -208.48944632 Ry Harris-Foulkes estimate = -208.48944670 Ry estimated scf accuracy < 0.00000671 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 52.7 secs total energy = -208.48944590 Ry Harris-Foulkes estimate = -208.48944647 Ry estimated scf accuracy < 0.00000322 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.7 total cpu time spent up to now is 57.0 secs total energy = -208.48944625 Ry Harris-Foulkes estimate = -208.48944626 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 3.9 total cpu time spent up to now is 63.6 secs total energy = -208.48944629 Ry Harris-Foulkes estimate = -208.48944630 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 67.7 secs total energy = -208.48944628 Ry Harris-Foulkes estimate = -208.48944629 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 72.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -91.3405 -91.3405 -90.1620 -90.1620 -90.1253 -90.1253 -90.1253 -90.1253 -90.1253 -90.1253 -1.1803 -1.1803 5.5299 5.5299 5.7992 5.7992 5.7992 5.7992 5.8254 5.8254 7.1013 7.1013 7.1013 7.1013 9.5561 9.5561 9.5561 9.5561 9.5605 9.5605 12.4070 12.4070 12.4152 12.4152 12.4152 12.4153 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 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 ( 4264 PWs) bands (ev): -91.3405 -91.3405 -90.1607 -90.1607 -90.1266 -90.1266 -90.1253 -90.1253 -90.1253 -90.1253 -0.9713 -0.9713 4.9111 4.9111 5.8316 5.8469 5.8469 5.8501 5.8634 5.8634 7.0786 7.0924 7.0924 7.1153 8.9402 8.9402 9.4526 9.4560 9.4560 9.4644 11.9804 12.0052 12.0052 12.0235 12.5997 12.5997 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 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 0.3499 ( 4251 PWs) bands (ev): -91.3405 -91.3405 -90.1572 -90.1572 -90.1301 -90.1301 -90.1253 -90.1253 -90.1253 -90.1253 -0.3508 -0.3508 3.5389 3.5389 5.8005 5.8005 5.9074 5.9335 5.9473 5.9473 7.1535 7.1679 7.1679 7.2100 8.3628 8.3628 8.9990 8.9990 9.0066 9.0321 11.5806 11.6082 11.6291 11.6291 12.7246 12.7246 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 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 0.5249 ( 4257 PWs) bands (ev): -91.3405 -91.3405 -90.1535 -90.1535 -90.1338 -90.1338 -90.1253 -90.1253 -90.1253 -90.1253 0.6574 0.6574 2.0055 2.0055 5.7392 5.7392 5.9563 5.9681 5.9938 5.9938 7.4416 7.4464 7.4464 7.4822 8.1333 8.1333 8.3653 8.3653 8.3833 8.4106 11.4935 11.5019 11.5526 11.5526 12.8901 12.8901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4264 PWs) bands (ev): -91.3405 -91.3405 -90.1607 -90.1607 -90.1266 -90.1266 -90.1253 -90.1253 -90.1253 -90.1253 -0.9713 -0.9713 4.9111 4.9111 5.8316 5.8469 5.8469 5.8501 5.8634 5.8634 7.0786 7.0924 7.0924 7.1153 8.9402 8.9402 9.4526 9.4560 9.4560 9.4644 11.9804 12.0052 12.0052 12.0235 12.5997 12.5997 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 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 0.1650 0.1166 ( 4256 PWs) bands (ev): -91.3405 -91.3405 -90.1602 -90.1602 -90.1271 -90.1271 -90.1253 -90.1253 -90.1253 -90.1253 -0.9019 -0.9019 5.0442 5.0442 5.6718 5.6718 5.7291 5.7291 5.7460 5.7460 7.1132 7.1132 7.2262 7.2262 9.0226 9.0226 9.0650 9.0650 9.3017 9.3017 10.9386 10.9386 13.4333 13.4333 13.4558 13.4558 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 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 0.1650 0.2916 ( 4245 PWs) bands (ev): -91.3405 -91.3405 -90.1573 -90.1573 -90.1300 -90.1300 -90.1253 -90.1253 -90.1253 -90.1253 -0.4192 -0.4192 4.1513 4.1515 5.1835 5.1839 5.7161 5.7215 6.0112 6.0241 7.1553 7.1883 7.3481 7.3642 8.3421 8.3704 8.6647 8.6785 9.1070 9.1316 10.6238 10.6450 13.0023 13.0073 13.4107 13.4190 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 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4250 PWs) bands (ev): -91.3405 -91.3405 -90.1534 -90.1534 -90.1339 -90.1339 -90.1253 -90.1253 -90.1253 -90.1253 0.4595 0.4596 2.6692 2.6694 4.9376 4.9381 5.7884 5.7933 6.0390 6.0416 7.3907 7.4122 7.5616 7.5923 8.0786 8.1169 8.2378 8.2632 8.6797 8.7070 11.0462 11.0610 12.3059 12.3108 13.3415 13.3435 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4273 PWs) bands (ev): -91.3405 -91.3405 -90.1518 -90.1518 -90.1356 -90.1356 -90.1253 -90.1253 -90.1253 -90.1253 1.2384 1.2393 1.7084 1.7093 4.7302 4.7310 5.9192 5.9217 6.1285 6.1357 7.5041 7.5053 7.6060 7.6176 7.9823 8.0097 8.2944 8.2961 8.4135 8.4393 11.6958 11.6992 11.7406 11.7486 13.1990 13.2006 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4257 PWs) bands (ev): -91.3405 -91.3405 -90.1547 -90.1547 -90.1326 -90.1326 -90.1253 -90.1253 -90.1253 -90.1253 0.1252 0.1253 3.1766 3.1770 4.6433 4.6440 6.0304 6.0461 6.3859 6.3935 7.1061 7.1335 7.4391 7.4393 7.9475 7.9746 8.5755 8.5976 9.0398 9.0424 11.1372 11.1658 12.1482 12.1513 13.0521 13.0532 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 0.3575 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4273 PWs) bands (ev): -91.3405 -91.3405 -90.1586 -90.1586 -90.1287 -90.1287 -90.1253 -90.1253 -90.1253 -90.1253 -0.6252 -0.6252 4.4637 4.4668 4.9704 4.9738 5.9969 6.0169 6.2595 6.2683 6.9719 7.0048 7.2924 7.3078 8.3619 8.3722 8.8725 8.8907 9.7376 9.7458 10.8740 10.9135 12.3047 12.3091 12.9778 12.9788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4251 PWs) bands (ev): -91.3405 -91.3405 -90.1572 -90.1572 -90.1301 -90.1301 -90.1253 -90.1253 -90.1253 -90.1253 -0.3508 -0.3508 3.5389 3.5389 5.8005 5.8005 5.9074 5.9335 5.9473 5.9473 7.1535 7.1679 7.1679 7.2100 8.3628 8.3628 8.9990 8.9990 9.0066 9.0321 11.5806 11.6082 11.6291 11.6291 12.7246 12.7246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4245 PWs) bands (ev): -91.3405 -91.3405 -90.1573 -90.1573 -90.1300 -90.1300 -90.1253 -90.1253 -90.1253 -90.1253 -0.4192 -0.4192 4.1513 4.1515 5.1835 5.1839 5.7161 5.7215 6.0112 6.0241 7.1553 7.1883 7.3481 7.3642 8.3421 8.3704 8.6647 8.6785 9.1070 9.1316 10.6238 10.6450 13.0023 13.0073 13.4107 13.4190 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 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4236 PWs) bands (ev): -91.3405 -91.3405 -90.1551 -90.1551 -90.1322 -90.1322 -90.1253 -90.1253 -90.1253 -90.1253 -0.0793 -0.0793 4.3106 4.3106 4.8280 4.8280 5.5575 5.5575 5.5778 5.5778 6.8389 6.8389 7.5165 7.5165 8.3482 8.3482 8.4234 8.4234 8.4792 8.4792 10.2741 10.2741 14.3219 14.3219 15.2428 15.2432 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4246 PWs) bands (ev): -91.3405 -91.3405 -90.1513 -90.1513 -90.1360 -90.1360 -90.1253 -90.1253 -90.1253 -90.1253 0.6550 0.6551 3.4767 3.4800 4.1262 4.1318 5.3930 5.3950 5.5521 5.5533 7.0571 7.0654 7.6851 7.7055 8.1193 8.1220 8.2224 8.2466 8.5418 8.5823 10.2696 10.2708 13.7173 13.7226 14.4761 14.4820 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 0.8689 0.2522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4249 PWs) bands (ev): -91.3405 -91.3405 -90.1484 -90.1484 -90.1389 -90.1389 -90.1253 -90.1253 -90.1253 -90.1253 1.7169 1.7185 2.2364 2.2371 3.4750 3.4765 5.4680 5.4701 5.6821 5.6826 7.6835 7.6970 7.7308 7.7340 8.0655 8.0731 8.1385 8.1855 8.6265 8.6592 10.7229 10.7279 12.7622 12.7763 13.5614 13.5666 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 0.0130 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4251 PWs) bands (ev): -91.3405 -91.3405 -90.1508 -90.1508 -90.1365 -90.1365 -90.1253 -90.1253 -90.1253 -90.1253 0.9884 0.9889 3.0513 3.0549 3.2608 3.2643 5.8940 5.9006 5.9611 5.9662 7.3515 7.3599 7.7441 7.7796 8.0041 8.0459 8.5104 8.5205 8.5392 8.5697 11.7898 11.8129 11.8138 11.8188 12.9453 12.9472 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 0.9852 0.9695 0.8893 0.4602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4257 PWs) bands (ev): -91.3405 -91.3405 -90.1547 -90.1547 -90.1326 -90.1326 -90.1253 -90.1253 -90.1253 -90.1253 0.1252 0.1253 3.1766 3.1770 4.6433 4.6440 6.0304 6.0461 6.3859 6.3935 7.1061 7.1335 7.4391 7.4393 7.9475 7.9746 8.5755 8.5976 9.0398 9.0424 11.1372 11.1658 12.1482 12.1513 13.0521 13.0532 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 0.3575 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4257 PWs) bands (ev): -91.3405 -91.3405 -90.1535 -90.1535 -90.1338 -90.1338 -90.1253 -90.1253 -90.1253 -90.1253 0.6574 0.6574 2.0055 2.0055 5.7392 5.7392 5.9563 5.9681 5.9938 5.9938 7.4416 7.4464 7.4464 7.4822 8.1333 8.1333 8.3653 8.3653 8.3833 8.4106 11.4935 11.5019 11.5526 11.5526 12.8901 12.8901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4250 PWs) bands (ev): -91.3405 -91.3405 -90.1534 -90.1534 -90.1339 -90.1339 -90.1253 -90.1253 -90.1253 -90.1253 0.4595 0.4596 2.6692 2.6694 4.9376 4.9381 5.7884 5.7933 6.0390 6.0416 7.3907 7.4122 7.5616 7.5923 8.0786 8.1169 8.2378 8.2632 8.6797 8.7070 11.0462 11.0610 12.3059 12.3108 13.3415 13.3435 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4246 PWs) bands (ev): -91.3405 -91.3405 -90.1513 -90.1513 -90.1360 -90.1360 -90.1253 -90.1253 -90.1253 -90.1253 0.6550 0.6551 3.4767 3.4800 4.1262 4.1318 5.3930 5.3950 5.5521 5.5533 7.0571 7.0654 7.6851 7.7055 8.1193 8.1220 8.2224 8.2466 8.5418 8.5823 10.2696 10.2708 13.7173 13.7226 14.4761 14.4820 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 0.8689 0.2522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4264 PWs) bands (ev): -91.3405 -91.3405 -90.1478 -90.1478 -90.1395 -90.1395 -90.1253 -90.1253 -90.1253 -90.1253 1.2258 1.2258 2.9092 2.9092 4.4188 4.4188 5.4156 5.4156 5.4374 5.4374 5.8589 5.8589 7.7645 7.7645 8.0441 8.0441 8.1058 8.1058 8.7697 8.7697 10.0685 10.0685 15.0695 15.0695 15.7668 15.7695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4240 PWs) bands (ev): -91.3405 -91.3405 -90.1448 -90.1448 -90.1425 -90.1425 -90.1253 -90.1253 -90.1253 -90.1253 1.9821 1.9822 2.3407 2.3429 3.5999 3.6045 5.0605 5.0612 5.4771 5.4773 6.9335 6.9410 7.8282 7.8617 7.9514 7.9693 8.0659 8.0676 8.8479 8.8694 10.0583 10.0690 14.1513 14.1579 14.6714 14.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4249 PWs) bands (ev): -91.3405 -91.3405 -90.1484 -90.1484 -90.1389 -90.1389 -90.1253 -90.1253 -90.1253 -90.1253 1.7169 1.7185 2.2364 2.2371 3.4750 3.4765 5.4680 5.4701 5.6821 5.6826 7.6835 7.6970 7.7308 7.7340 8.0655 8.0731 8.1385 8.1855 8.6265 8.6592 10.7229 10.7279 12.7622 12.7763 13.5614 13.5666 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 0.0130 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4273 PWs) bands (ev): -91.3405 -91.3405 -90.1518 -90.1518 -90.1356 -90.1356 -90.1253 -90.1253 -90.1253 -90.1253 1.2384 1.2393 1.7084 1.7093 4.7302 4.7310 5.9192 5.9217 6.1285 6.1357 7.5041 7.5053 7.6060 7.6176 7.9823 8.0097 8.2944 8.2961 8.4135 8.4393 11.6958 11.6992 11.7406 11.7486 13.1990 13.2006 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4245 PWs) bands (ev): -91.3405 -91.3405 -90.1573 -90.1573 -90.1300 -90.1300 -90.1253 -90.1253 -90.1253 -90.1253 -0.4192 -0.4192 4.1513 4.1515 5.1835 5.1839 5.7161 5.7215 6.0112 6.0241 7.1553 7.1883 7.3481 7.3642 8.3421 8.3704 8.6647 8.6785 9.1070 9.1316 10.6238 10.6450 13.0023 13.0073 13.4107 13.4190 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 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4273 PWs) bands (ev): -91.3405 -91.3405 -90.1586 -90.1586 -90.1287 -90.1287 -90.1253 -90.1253 -90.1253 -90.1253 -0.6252 -0.6252 4.4637 4.4668 4.9704 4.9738 5.9969 6.0169 6.2595 6.2683 6.9719 7.0048 7.2924 7.3078 8.3619 8.3722 8.8725 8.8907 9.7376 9.7458 10.8740 10.9135 12.3047 12.3091 12.9778 12.9788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4247 PWs) bands (ev): -91.3405 -91.3405 -90.1540 -90.1540 -90.1333 -90.1333 -90.1253 -90.1253 -90.1253 -90.1253 0.1920 0.1921 3.7936 3.7974 4.1468 4.1515 5.4363 5.4378 6.2810 6.2878 7.3459 7.3585 7.4465 7.4759 7.9878 8.0144 8.5211 8.5513 8.7468 8.7718 10.5607 10.5817 12.8679 12.8753 13.8076 13.8254 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 0.9680 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4263 PWs) bands (ev): -91.3405 -91.3405 -90.1502 -90.1502 -90.1371 -90.1371 -90.1253 -90.1253 -90.1253 -90.1253 1.1787 1.1793 2.5065 2.5071 3.9635 3.9651 4.9209 4.9260 6.5196 6.5330 7.4617 7.5127 7.7501 7.7826 7.9546 7.9766 8.3355 8.3691 8.5456 8.5575 10.9235 10.9409 12.5391 12.5594 13.2225 13.2550 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 0.8340 0.6767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4250 PWs) bands (ev): -91.3405 -91.3405 -90.1534 -90.1534 -90.1339 -90.1339 -90.1253 -90.1253 -90.1253 -90.1253 0.4595 0.4596 2.6692 2.6694 4.9376 4.9381 5.7884 5.7933 6.0390 6.0416 7.3907 7.4122 7.5616 7.5923 8.0786 8.1169 8.2378 8.2632 8.6797 8.7070 11.0462 11.0610 12.3059 12.3108 13.3415 13.3435 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4257 PWs) bands (ev): -91.3405 -91.3405 -90.1547 -90.1547 -90.1326 -90.1326 -90.1253 -90.1253 -90.1253 -90.1253 0.1252 0.1253 3.1766 3.1770 4.6432 4.6440 6.0304 6.0461 6.3859 6.3935 7.1061 7.1335 7.4391 7.4393 7.9475 7.9746 8.5755 8.5976 9.0398 9.0424 11.1372 11.1658 12.1482 12.1513 13.0521 13.0532 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 0.3574 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4247 PWs) bands (ev): -91.3405 -91.3405 -90.1540 -90.1540 -90.1333 -90.1333 -90.1253 -90.1253 -90.1253 -90.1253 0.1920 0.1921 3.7936 3.7974 4.1468 4.1515 5.4363 5.4378 6.2810 6.2878 7.3459 7.3585 7.4465 7.4759 7.9878 8.0144 8.5211 8.5513 8.7468 8.7718 10.5607 10.5817 12.8679 12.8753 13.8076 13.8254 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 0.9680 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4246 PWs) bands (ev): -91.3405 -91.3405 -90.1513 -90.1513 -90.1360 -90.1360 -90.1253 -90.1253 -90.1253 -90.1253 0.6550 0.6551 3.4767 3.4800 4.1262 4.1318 5.3930 5.3950 5.5521 5.5533 7.0571 7.0654 7.6851 7.7055 8.1193 8.1220 8.2224 8.2466 8.5418 8.5823 10.2696 10.2708 13.7173 13.7226 14.4761 14.4820 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 0.8689 0.2522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4252 PWs) bands (ev): -91.3405 -91.3405 -90.1474 -90.1474 -90.1399 -90.1399 -90.1253 -90.1253 -90.1253 -90.1253 1.4840 1.4845 3.0021 3.0066 3.6642 3.6709 4.1357 4.1380 6.3439 6.3498 7.2388 7.2474 7.8323 7.8640 7.9210 7.9464 8.1213 8.2010 8.7685 8.8003 10.1290 10.1484 13.4906 13.5083 14.0256 14.0331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4241 PWs) bands (ev): -91.3405 -91.3405 -90.1463 -90.1463 -90.1410 -90.1410 -90.1253 -90.1253 -90.1253 -90.1253 2.1347 2.1376 2.6210 2.6256 2.9052 2.9110 4.1710 4.1747 6.6653 6.6756 7.5897 7.6379 7.7079 7.7287 7.9298 7.9632 8.2360 8.3080 8.9028 8.9274 10.3472 10.3677 12.8621 12.8841 13.1772 13.2047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4263 PWs) bands (ev): -91.3405 -91.3405 -90.1502 -90.1502 -90.1371 -90.1371 -90.1253 -90.1253 -90.1253 -90.1253 1.1787 1.1793 2.5065 2.5071 3.9635 3.9651 4.9209 4.9260 6.5196 6.5330 7.4617 7.5127 7.7501 7.7826 7.9546 7.9766 8.3355 8.3691 8.5456 8.5575 10.9235 10.9409 12.5391 12.5594 13.2225 13.2550 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 0.8340 0.6766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4273 PWs) bands (ev): -91.3405 -91.3405 -90.1518 -90.1518 -90.1356 -90.1356 -90.1253 -90.1253 -90.1253 -90.1253 1.2384 1.2393 1.7084 1.7093 4.7302 4.7310 5.9192 5.9217 6.1285 6.1357 7.5041 7.5053 7.6060 7.6176 7.9823 8.0097 8.2944 8.2961 8.4135 8.4393 11.6958 11.6992 11.7406 11.7486 13.1990 13.2006 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4263 PWs) bands (ev): -91.3405 -91.3405 -90.1502 -90.1502 -90.1371 -90.1371 -90.1253 -90.1253 -90.1253 -90.1253 1.1787 1.1793 2.5065 2.5071 3.9635 3.9651 4.9209 4.9260 6.5196 6.5330 7.4617 7.5127 7.7501 7.7826 7.9546 7.9766 8.3355 8.3691 8.5456 8.5575 10.9235 10.9409 12.5391 12.5594 13.2225 13.2550 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 0.8340 0.6766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4252 PWs) bands (ev): -91.3405 -91.3405 -90.1474 -90.1474 -90.1399 -90.1399 -90.1253 -90.1253 -90.1253 -90.1253 1.4840 1.4845 3.0021 3.0066 3.6642 3.6709 4.1357 4.1380 6.3439 6.3498 7.2388 7.2474 7.8323 7.8640 7.9210 7.9464 8.1213 8.2010 8.7685 8.8003 10.1290 10.1484 13.4906 13.5083 14.0256 14.0331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4240 PWs) bands (ev): -91.3405 -91.3405 -90.1448 -90.1448 -90.1425 -90.1425 -90.1253 -90.1253 -90.1253 -90.1253 1.9821 1.9822 2.3407 2.3429 3.5999 3.6045 5.0605 5.0612 5.4771 5.4773 6.9335 6.9410 7.8282 7.8617 7.9514 7.9693 8.0659 8.0676 8.8479 8.8694 10.0583 10.0690 14.1513 14.1579 14.6714 14.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4249 PWs) bands (ev): -91.3405 -91.3405 -90.1484 -90.1484 -90.1389 -90.1389 -90.1253 -90.1253 -90.1253 -90.1253 1.7169 1.7185 2.2364 2.2371 3.4750 3.4765 5.4680 5.4701 5.6821 5.6826 7.6835 7.6970 7.7308 7.7340 8.0655 8.0731 8.1385 8.1855 8.6265 8.6592 10.7229 10.7279 12.7622 12.7763 13.5614 13.5666 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 0.0130 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4263 PWs) bands (ev): -91.3405 -91.3405 -90.1502 -90.1502 -90.1371 -90.1371 -90.1253 -90.1253 -90.1253 -90.1253 1.1787 1.1793 2.5065 2.5071 3.9635 3.9651 4.9209 4.9260 6.5196 6.5330 7.4617 7.5127 7.7501 7.7826 7.9546 7.9766 8.3355 8.3691 8.5456 8.5575 10.9235 10.9409 12.5391 12.5594 13.2225 13.2550 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 0.8340 0.6766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4251 PWs) bands (ev): -91.3405 -91.3405 -90.1508 -90.1508 -90.1365 -90.1365 -90.1253 -90.1253 -90.1253 -90.1253 0.9884 0.9889 3.0513 3.0549 3.2608 3.2643 5.8940 5.9006 5.9611 5.9662 7.3515 7.3599 7.7441 7.7796 8.0041 8.0459 8.5104 8.5205 8.5392 8.5697 11.7898 11.8129 11.8138 11.8188 12.9453 12.9472 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 0.9852 0.9694 0.8893 0.4601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4241 PWs) bands (ev): -91.3405 -91.3405 -90.1463 -90.1463 -90.1410 -90.1410 -90.1253 -90.1253 -90.1253 -90.1253 2.1347 2.1376 2.6210 2.6256 2.9052 2.9110 4.1710 4.1747 6.6653 6.6756 7.5897 7.6379 7.7079 7.7287 7.9298 7.9632 8.2360 8.3080 8.9028 8.9274 10.3472 10.3677 12.8621 12.8841 13.1772 13.2047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5675 ev ! total energy = -208.48944628 Ry Harris-Foulkes estimate = -208.48944629 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.49417003 Ry hartree contribution = 39.18726649 Ry xc contribution = -59.55657887 Ry ewald contribution = -102.62557948 Ry smearing contrib. (-TS) = -0.00038439 Ry convergence has been achieved in 13 iterations Writing output data file Be5Fe.save init_run : 6.29s CPU 3.41s WALL ( 1 calls) electrons : 128.87s CPU 67.50s WALL ( 1 calls) Called by init_run: wfcinit : 5.13s CPU 2.68s WALL ( 1 calls) potinit : 0.10s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 104.49s CPU 54.29s WALL ( 13 calls) sum_band : 20.97s CPU 11.14s WALL ( 13 calls) v_of_rho : 0.33s CPU 0.17s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.30s CPU 0.16s WALL ( 14 calls) newd : 2.83s CPU 1.79s WALL ( 14 calls) mix_rho : 0.18s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.18s WALL ( 1188 calls) cegterg : 101.69s CPU 52.85s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.82s CPU 1.44s WALL ( 572 calls) addusdens : 1.80s CPU 1.18s WALL ( 13 calls) Called by *egterg: h_psi : 76.20s CPU 39.94s WALL ( 2010 calls) s_psi : 2.51s CPU 1.23s WALL ( 2010 calls) g_psi : 0.12s CPU 0.05s WALL ( 1394 calls) cdiaghg : 20.66s CPU 10.59s WALL ( 1966 calls) cegterg:over : 2.10s CPU 1.06s WALL ( 1394 calls) cegterg:upda : 1.94s CPU 0.97s WALL ( 1394 calls) cegterg:last : 0.67s CPU 0.35s WALL ( 572 calls) cdiaghg:chol : 1.18s CPU 0.62s WALL ( 1966 calls) cdiaghg:inve : 0.49s CPU 0.22s WALL ( 1966 calls) cdiaghg:para : 1.15s CPU 0.61s WALL ( 3932 calls) Called by h_psi: h_psi:vloc : 69.77s CPU 36.58s WALL ( 2010 calls) h_psi:vnl : 6.32s CPU 3.30s WALL ( 2010 calls) add_vuspsi : 3.26s CPU 1.70s WALL ( 2010 calls) General routines calbec : 4.08s CPU 2.12s WALL ( 2582 calls) fft : 0.72s CPU 0.41s WALL ( 418 calls) ffts : 0.07s CPU 0.04s WALL ( 108 calls) fftw : 76.32s CPU 39.99s WALL ( 255508 calls) interpolate : 0.24s CPU 0.13s WALL ( 108 calls) Parallel routines fft_scatter : 31.24s CPU 16.44s WALL ( 256034 calls) PWSCF : 2m18.18s CPU 1m15.02s WALL This run was terminated on: 14:55:41 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=