Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31: 3 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 40 40 11 1023 1023 158 Max 42 42 12 1024 1024 162 Sum 1483 1483 421 36853 36853 5769 bravais-lattice index = 14 lattice parameter (alat) = 8.1457 a.u. unit-cell volume = 382.1830 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.145707 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 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: 36853 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 256, 50) NL pseudopotentials 0.27 Mb ( 128, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1024) G-vector shells 0.00 Mb ( 310) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 256, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 41.99843, renormalised to 42.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 10.1 secs total energy = -469.82260238 Ry Harris-Foulkes estimate = -470.16562207 Ry estimated scf accuracy < 0.43642205 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.5 total cpu time spent up to now is 16.5 secs total energy = -469.36906311 Ry Harris-Foulkes estimate = -470.75461427 Ry estimated scf accuracy < 6.47056742 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.8 total cpu time spent up to now is 23.1 secs total energy = -469.93223345 Ry Harris-Foulkes estimate = -470.18258718 Ry estimated scf accuracy < 0.99746796 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.0 total cpu time spent up to now is 27.9 secs total energy = -470.05787518 Ry Harris-Foulkes estimate = -470.06621117 Ry estimated scf accuracy < 0.02412381 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-05, avg # of iterations = 2.3 total cpu time spent up to now is 32.9 secs total energy = -470.06229169 Ry Harris-Foulkes estimate = -470.06283977 Ry estimated scf accuracy < 0.00184046 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-06, avg # of iterations = 2.8 total cpu time spent up to now is 38.2 secs total energy = -470.06260591 Ry Harris-Foulkes estimate = -470.06273516 Ry estimated scf accuracy < 0.00055649 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.0 total cpu time spent up to now is 42.5 secs total energy = -470.06266921 Ry Harris-Foulkes estimate = -470.06267023 Ry estimated scf accuracy < 0.00000234 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-09, avg # of iterations = 4.1 total cpu time spent up to now is 49.9 secs total energy = -470.06267298 Ry Harris-Foulkes estimate = -470.06267315 Ry estimated scf accuracy < 0.00000168 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 53.9 secs total energy = -470.06267275 Ry Harris-Foulkes estimate = -470.06267300 Ry estimated scf accuracy < 0.00000084 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.3 total cpu time spent up to now is 58.7 secs total energy = -470.06267288 Ry Harris-Foulkes estimate = -470.06267290 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.0 total cpu time spent up to now is 62.9 secs total energy = -470.06267288 Ry Harris-Foulkes estimate = -470.06267289 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-11, avg # of iterations = 2.8 total cpu time spent up to now is 67.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4645 PWs) bands (ev): -64.2228 -64.2228 -34.0285 -34.0285 -32.8300 -32.8300 -32.8300 -32.8300 0.9735 0.9735 8.6293 8.6293 8.7265 8.7265 8.7265 8.7265 9.3761 9.3761 9.3761 9.3761 10.4222 10.4222 10.4222 10.4222 10.5742 10.5742 10.9237 10.9237 10.9237 10.9237 12.2091 12.2091 12.2091 12.2091 12.2102 12.2102 13.6636 13.6636 13.6636 13.6636 14.2615 14.2615 14.2948 14.2948 14.8049 14.8049 14.8049 14.8049 17.7232 17.7232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4645 PWs) bands (ev): -64.2224 -64.2224 -34.0285 -34.0285 -32.8302 -32.8302 -32.8300 -32.8300 1.1874 1.1874 8.3657 8.3657 8.6692 8.6692 8.7229 8.7229 9.4547 9.4547 9.4618 9.4618 10.3885 10.3885 10.3980 10.3980 10.5464 10.5464 10.7574 10.7574 10.7868 10.7868 11.3222 11.3222 12.2491 12.2491 12.2537 12.2537 13.4199 13.4199 13.4654 13.4654 13.6494 13.6494 14.8534 14.8534 15.1426 15.1426 15.8322 15.8322 17.1651 17.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4627 PWs) bands (ev): -64.2205 -64.2205 -34.0287 -34.0287 -32.8306 -32.8306 -32.8300 -32.8300 1.7748 1.7748 7.3743 7.3743 8.6765 8.6765 8.7359 8.7359 9.6342 9.6342 9.6571 9.6571 10.1768 10.1768 10.2829 10.2829 10.3449 10.3449 10.4067 10.4067 10.5193 10.5193 10.5467 10.5467 12.2133 12.2133 12.2218 12.2218 13.4232 13.4232 13.4517 13.4517 13.6335 13.6335 14.8995 14.8995 15.4073 15.4073 15.5891 15.5891 17.0007 17.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4612 PWs) bands (ev): -64.2189 -64.2189 -34.0288 -34.0288 -32.8308 -32.8308 -32.8300 -32.8300 2.4586 2.4586 6.2353 6.2353 8.7060 8.7060 8.7640 8.7640 9.8219 9.8219 9.8233 9.8233 9.9783 9.9783 10.1207 10.1207 10.1565 10.1565 10.1803 10.1803 10.3376 10.3376 10.4011 10.4011 12.1218 12.1218 12.1271 12.1271 13.6387 13.6387 13.6961 13.6961 13.6985 13.6985 14.1248 14.1248 15.7131 15.7131 15.8558 15.8558 16.2110 16.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4645 PWs) bands (ev): -64.2224 -64.2224 -34.0285 -34.0285 -32.8302 -32.8302 -32.8300 -32.8300 1.1874 1.1874 8.3657 8.3657 8.6692 8.6692 8.7229 8.7229 9.4547 9.4547 9.4618 9.4618 10.3885 10.3885 10.3980 10.3980 10.5464 10.5464 10.7574 10.7574 10.7868 10.7868 11.3222 11.3222 12.2491 12.2491 12.2537 12.2537 13.4199 13.4199 13.4654 13.4654 13.6494 13.6494 14.8534 14.8534 15.1426 15.1426 15.8322 15.8322 17.1651 17.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4637 PWs) bands (ev): -64.2217 -64.2217 -34.0285 -34.0285 -32.8302 -32.8302 -32.8301 -32.8301 1.2576 1.2576 8.1960 8.1960 8.7391 8.7391 8.8087 8.8087 9.4420 9.4420 9.4835 9.4835 10.3705 10.3705 10.3754 10.3754 10.4964 10.4964 10.6116 10.6116 10.9171 10.9171 11.7272 11.7272 11.7665 11.7665 12.1779 12.1779 12.7014 12.7014 13.6205 13.6205 13.9378 13.9378 14.6968 14.6968 14.9336 14.9336 16.5106 16.5106 17.1117 17.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3133 0.3133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4640 PWs) bands (ev): -64.2220 -64.2220 -34.0287 -34.0287 -32.8305 -32.8305 -32.8302 -32.8302 1.7188 1.7188 7.6029 7.6029 8.6833 8.6833 8.8446 8.8446 9.5627 9.5627 9.6044 9.6044 10.0643 10.0643 10.2913 10.2913 10.3695 10.3695 10.5016 10.5016 10.6915 10.6915 10.8347 10.8347 11.6536 11.6536 12.1704 12.1704 12.7948 12.7948 13.5486 13.5486 13.9502 13.9502 14.6227 14.6227 14.8188 14.8188 16.2638 16.2638 16.9888 16.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1545 0.1545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4623 PWs) bands (ev): -64.2201 -64.2201 -34.0288 -34.0288 -32.8308 -32.8308 -32.8302 -32.8302 2.3934 2.3934 6.6632 6.6632 8.4458 8.4458 8.8496 8.8496 9.6685 9.6685 9.7625 9.7625 9.9080 9.9080 10.1476 10.1476 10.2576 10.2576 10.2729 10.2729 10.3896 10.3896 10.5252 10.5252 11.8057 11.8057 11.8882 11.8882 13.1756 13.1756 13.6542 13.6542 13.8287 13.8287 14.3222 14.3222 14.7075 14.7075 15.5381 15.5381 17.0972 17.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4601 PWs) bands (ev): -64.2177 -64.2177 -34.0288 -34.0288 -32.8308 -32.8308 -32.8301 -32.8301 2.6856 2.6856 6.2581 6.2581 8.3627 8.3627 8.7878 8.7878 9.6564 9.6564 9.8959 9.8959 9.9646 9.9646 10.0738 10.0738 10.1762 10.1762 10.2207 10.2207 10.3201 10.3201 10.4329 10.4329 11.6544 11.6544 12.0336 12.0336 13.4830 13.4830 13.6460 13.6460 13.6837 13.6837 14.3846 14.3846 14.8735 14.8735 14.9799 14.9799 17.2329 17.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4617 PWs) bands (ev): -64.2195 -64.2195 -34.0288 -34.0288 -32.8307 -32.8307 -32.8301 -32.8301 2.1668 2.1668 7.0259 7.0259 8.4889 8.4889 8.6993 8.6993 9.6041 9.6041 9.8008 9.8008 9.9877 9.9877 10.1474 10.1474 10.2004 10.2004 10.3477 10.3477 10.4231 10.4231 10.6492 10.6492 11.4631 11.4631 12.3915 12.3915 13.3042 13.3042 13.6205 13.6205 13.8964 13.8964 14.4978 14.4978 14.9447 14.9447 15.3674 15.3674 17.2705 17.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9055 0.9055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4623 PWs) bands (ev): -64.2201 -64.2201 -34.0286 -34.0286 -32.8304 -32.8304 -32.8300 -32.8300 1.5264 1.5264 7.9046 7.9046 8.6383 8.6383 8.7504 8.7504 9.5035 9.5035 9.6029 9.6029 10.3044 10.3044 10.3324 10.3324 10.4071 10.4071 10.4981 10.4981 10.5651 10.5651 11.1816 11.1816 11.3190 11.3190 12.7932 12.7932 12.9298 12.9298 13.5445 13.5445 13.9239 13.9239 14.6884 14.6884 15.4103 15.4103 15.8355 15.8355 16.9728 16.9728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5595 0.5595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4627 PWs) bands (ev): -64.2205 -64.2205 -34.0287 -34.0287 -32.8306 -32.8306 -32.8300 -32.8300 1.7748 1.7748 7.3743 7.3743 8.6765 8.6765 8.7359 8.7359 9.6342 9.6342 9.6571 9.6571 10.1768 10.1768 10.2829 10.2829 10.3449 10.3449 10.4067 10.4067 10.5193 10.5193 10.5467 10.5467 12.2133 12.2133 12.2218 12.2218 13.4232 13.4232 13.4517 13.4517 13.6335 13.6335 14.8995 14.8995 15.4073 15.4073 15.5891 15.5891 17.0007 17.0007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4640 PWs) bands (ev): -64.2220 -64.2220 -34.0287 -34.0287 -32.8305 -32.8305 -32.8302 -32.8302 1.7188 1.7188 7.6029 7.6029 8.6833 8.6833 8.8446 8.8446 9.5627 9.5627 9.6044 9.6044 10.0643 10.0643 10.2913 10.2913 10.3695 10.3695 10.5016 10.5016 10.6915 10.6915 10.8347 10.8347 11.6536 11.6536 12.1704 12.1704 12.7948 12.7948 13.5486 13.5486 13.9502 13.9502 14.6227 14.6227 14.8188 14.8188 16.2638 16.2638 16.9888 16.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1545 0.1545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4628 PWs) bands (ev): -64.2207 -64.2207 -34.0288 -34.0288 -32.8306 -32.8306 -32.8303 -32.8303 2.0230 2.0230 7.2508 7.2508 8.9309 8.9309 9.0423 9.0423 9.5370 9.5370 9.5959 9.5959 9.7194 9.7194 10.2486 10.2486 10.3206 10.3206 10.5709 10.5709 10.8954 10.8954 11.0570 11.0570 11.1013 11.1013 11.7156 11.7156 12.1072 12.1072 13.4982 13.4982 14.1104 14.1104 14.3363 14.3363 14.4065 14.4065 15.2306 15.2306 16.8424 16.8424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 4620 PWs) bands (ev): -64.2196 -64.2196 -34.0289 -34.0289 -32.8308 -32.8308 -32.8304 -32.8304 2.5621 2.5621 6.8117 6.8117 8.5252 8.5252 9.0700 9.0700 9.4572 9.4572 9.6923 9.6923 9.7144 9.7144 10.1588 10.1588 10.2345 10.2345 10.4387 10.4387 10.5606 10.5606 10.6389 10.6389 11.2700 11.2700 11.4522 11.4522 12.4225 12.4225 13.5282 13.5282 13.9070 13.9070 14.0931 14.0931 14.1906 14.1906 15.1563 15.1563 17.1117 17.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8139 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4612 PWs) bands (ev): -64.2187 -64.2187 -34.0290 -34.0290 -32.8309 -32.8309 -32.8304 -32.8304 2.9389 2.9389 6.7029 6.7029 7.6846 7.6846 8.9769 8.9769 9.4050 9.4050 9.8233 9.8233 9.9028 9.9028 10.1454 10.1454 10.2138 10.2138 10.2874 10.2874 10.3546 10.3546 10.4645 10.4645 11.2697 11.2697 11.6182 11.6182 12.7918 12.7918 13.6744 13.6744 13.7531 13.7531 14.0267 14.0267 14.0510 14.0510 15.3413 15.3413 18.5236 18.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4612 PWs) bands (ev): -64.2188 -64.2188 -34.0289 -34.0289 -32.8308 -32.8308 -32.8303 -32.8303 2.7066 2.7066 6.9606 6.9606 7.6194 7.6194 8.8045 8.8045 9.4910 9.4910 9.9156 9.9156 9.9591 9.9591 10.0702 10.0702 10.1755 10.1755 10.2701 10.2701 10.3731 10.3731 10.5650 10.5650 11.1943 11.1943 12.0396 12.0396 13.3508 13.3508 13.4740 13.4740 13.7750 13.7750 13.9710 13.9710 14.6282 14.6282 15.1918 15.1918 18.5079 18.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0383 0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4617 PWs) bands (ev): -64.2195 -64.2195 -34.0288 -34.0288 -32.8307 -32.8307 -32.8301 -32.8301 2.1668 2.1668 7.0259 7.0259 8.4889 8.4889 8.6993 8.6993 9.6041 9.6041 9.8008 9.8008 9.9877 9.9877 10.1474 10.1474 10.2004 10.2004 10.3477 10.3477 10.4231 10.4231 10.6492 10.6492 11.4631 11.4631 12.3915 12.3915 13.3042 13.3042 13.6205 13.6205 13.8964 13.8964 14.4978 14.4978 14.9447 14.9447 15.3674 15.3674 17.2705 17.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9055 0.9055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4612 PWs) bands (ev): -64.2189 -64.2189 -34.0288 -34.0288 -32.8308 -32.8308 -32.8300 -32.8300 2.4586 2.4586 6.2353 6.2353 8.7060 8.7060 8.7640 8.7640 9.8219 9.8219 9.8233 9.8233 9.9783 9.9783 10.1207 10.1207 10.1565 10.1565 10.1803 10.1803 10.3376 10.3376 10.4011 10.4011 12.1218 12.1218 12.1271 12.1271 13.6387 13.6387 13.6961 13.6961 13.6985 13.6985 14.1248 14.1248 15.7131 15.7131 15.8558 15.8558 16.2110 16.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4623 PWs) bands (ev): -64.2201 -64.2201 -34.0288 -34.0288 -32.8308 -32.8308 -32.8302 -32.8302 2.3934 2.3934 6.6632 6.6632 8.4458 8.4458 8.8496 8.8496 9.6685 9.6685 9.7625 9.7625 9.9080 9.9080 10.1476 10.1476 10.2576 10.2576 10.2729 10.2729 10.3896 10.3896 10.5252 10.5252 11.8057 11.8057 11.8882 11.8882 13.1756 13.1756 13.6542 13.6542 13.8287 13.8287 14.3222 14.3222 14.7075 14.7075 15.5381 15.5381 17.0972 17.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4620 PWs) bands (ev): -64.2196 -64.2196 -34.0289 -34.0289 -32.8308 -32.8308 -32.8304 -32.8304 2.5621 2.5621 6.8117 6.8117 8.5252 8.5252 9.0700 9.0700 9.4572 9.4572 9.6923 9.6923 9.7144 9.7144 10.1588 10.1588 10.2345 10.2345 10.4387 10.4387 10.5606 10.5606 10.6389 10.6389 11.2700 11.2700 11.4522 11.4522 12.4225 12.4225 13.5282 13.5282 13.9070 13.9070 14.0931 14.0931 14.1906 14.1906 15.1563 15.1563 17.1117 17.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8139 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4620 PWs) bands (ev): -64.2194 -64.2194 -34.0290 -34.0290 -32.8309 -32.8309 -32.8305 -32.8305 2.8760 2.8760 6.4768 6.4768 9.1452 9.1452 9.2005 9.2005 9.2530 9.2530 9.3616 9.3616 9.7367 9.7367 10.1066 10.1066 10.1411 10.1411 10.5682 10.5682 10.5827 10.5827 10.7212 10.7212 10.9119 10.9119 11.2173 11.2173 12.0508 12.0508 13.3896 13.3896 13.8470 13.8470 13.8915 13.8915 14.1055 14.1055 14.4648 14.4648 16.7585 16.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9320 0.9320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4626 PWs) bands (ev): -64.2200 -64.2200 -34.0291 -34.0291 -32.8310 -32.8310 -32.8305 -32.8305 3.0555 3.0555 6.4937 6.4937 8.2970 8.2970 9.2031 9.2031 9.2163 9.2163 9.7199 9.7199 9.7825 9.7825 10.0873 10.0873 10.1507 10.1507 10.3961 10.3961 10.4511 10.4511 10.5652 10.5652 11.1512 11.1512 11.1873 11.1873 12.3037 12.3037 13.5216 13.5216 13.7552 13.7552 13.7996 13.7996 14.0055 14.0055 14.9286 14.9286 17.0685 17.0685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4612 PWs) bands (ev): -64.2187 -64.2187 -34.0290 -34.0290 -32.8309 -32.8309 -32.8304 -32.8304 2.9389 2.9389 6.7029 6.7029 7.6846 7.6846 8.9769 8.9769 9.4050 9.4050 9.8233 9.8233 9.9028 9.9028 10.1454 10.1454 10.2138 10.2138 10.2874 10.2874 10.3546 10.3546 10.4645 10.4645 11.2697 11.2697 11.6182 11.6182 12.7918 12.7918 13.6744 13.6744 13.7531 13.7531 14.0267 14.0267 14.0510 14.0510 15.3413 15.3413 18.5236 18.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4601 PWs) bands (ev): -64.2177 -64.2177 -34.0288 -34.0288 -32.8308 -32.8308 -32.8301 -32.8301 2.6856 2.6856 6.2581 6.2581 8.3627 8.3627 8.7878 8.7878 9.6564 9.6564 9.8959 9.8959 9.9646 9.9646 10.0738 10.0738 10.1762 10.1762 10.2207 10.2207 10.3201 10.3201 10.4329 10.4329 11.6544 11.6544 12.0336 12.0336 13.4830 13.4830 13.6460 13.6460 13.6837 13.6837 14.3846 14.3846 14.8735 14.8735 14.9799 14.9799 17.2329 17.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4640 PWs) bands (ev): -64.2220 -64.2220 -34.0287 -34.0287 -32.8305 -32.8305 -32.8302 -32.8302 1.7188 1.7188 7.6029 7.6029 8.6833 8.6833 8.8446 8.8446 9.5627 9.5627 9.6044 9.6044 10.0643 10.0643 10.2913 10.2913 10.3695 10.3695 10.5016 10.5016 10.6915 10.6915 10.8347 10.8347 11.6536 11.6536 12.1704 12.1704 12.7948 12.7948 13.5486 13.5486 13.9502 13.9502 14.6227 14.6227 14.8188 14.8188 16.2638 16.2638 16.9888 16.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1545 0.1545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 4623 PWs) bands (ev): -64.2201 -64.2201 -34.0286 -34.0286 -32.8304 -32.8304 -32.8300 -32.8300 1.5264 1.5264 7.9046 7.9046 8.6383 8.6383 8.7504 8.7504 9.5035 9.5035 9.6029 9.6029 10.3044 10.3044 10.3324 10.3324 10.4071 10.4071 10.4981 10.4981 10.5651 10.5651 11.1816 11.1816 11.3190 11.3190 12.7932 12.7932 12.9298 12.9298 13.5445 13.5445 13.9239 13.9239 14.6884 14.6884 15.4103 15.4103 15.8355 15.8355 16.9728 16.9728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5595 0.5595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4627 PWs) bands (ev): -64.2205 -64.2205 -34.0288 -34.0288 -32.8307 -32.8307 -32.8303 -32.8303 2.2309 2.2309 7.1458 7.1458 8.4660 8.4660 8.7961 8.7961 9.5564 9.5564 9.7346 9.7346 9.8583 9.8583 10.1695 10.1695 10.2891 10.2891 10.3402 10.3402 10.5303 10.5303 10.7819 10.7819 11.1903 11.1903 12.0437 12.0437 12.8675 12.8675 13.5916 13.5916 14.0157 14.0157 14.2338 14.2338 14.3538 14.3538 16.2139 16.2139 17.1842 17.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4616 PWs) bands (ev): -64.2192 -64.2192 -34.0289 -34.0289 -32.8308 -32.8308 -32.8303 -32.8303 2.7808 2.7808 6.7018 6.7018 7.9028 7.9028 8.8267 8.8267 9.4988 9.4988 9.8474 9.8474 9.9126 9.9126 10.1137 10.1137 10.1957 10.1957 10.2665 10.2665 10.3871 10.3871 10.5093 10.5093 11.3233 11.3233 11.6640 11.6640 13.2166 13.2166 13.5428 13.5428 13.7155 13.7155 14.0585 14.0585 14.2266 14.2266 16.0273 16.0273 17.3507 17.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4623 PWs) bands (ev): -64.2201 -64.2201 -34.0288 -34.0288 -32.8308 -32.8308 -32.8302 -32.8302 2.3934 2.3934 6.6632 6.6632 8.4458 8.4458 8.8496 8.8496 9.6685 9.6685 9.7625 9.7625 9.9080 9.9080 10.1476 10.1476 10.2576 10.2576 10.2729 10.2729 10.3896 10.3896 10.5252 10.5252 11.8057 11.8057 11.8882 11.8882 13.1756 13.1756 13.6542 13.6542 13.8287 13.8287 14.3222 14.3222 14.7075 14.7075 15.5381 15.5381 17.0972 17.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4617 PWs) bands (ev): -64.2195 -64.2195 -34.0288 -34.0288 -32.8307 -32.8307 -32.8301 -32.8301 2.1668 2.1668 7.0259 7.0259 8.4889 8.4889 8.6993 8.6993 9.6041 9.6041 9.8008 9.8008 9.9877 9.9877 10.1474 10.1474 10.2004 10.2004 10.3477 10.3477 10.4231 10.4231 10.6492 10.6492 11.4631 11.4631 12.3915 12.3915 13.3042 13.3042 13.6205 13.6205 13.8964 13.8964 14.4978 14.4978 14.9447 14.9447 15.3674 15.3674 17.2705 17.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9055 0.9055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4627 PWs) bands (ev): -64.2205 -64.2205 -34.0288 -34.0288 -32.8307 -32.8307 -32.8303 -32.8303 2.2309 2.2309 7.1458 7.1458 8.4660 8.4660 8.7961 8.7961 9.5564 9.5564 9.7346 9.7346 9.8583 9.8583 10.1695 10.1695 10.2891 10.2891 10.3402 10.3402 10.5303 10.5303 10.7819 10.7819 11.1903 11.1903 12.0437 12.0437 12.8675 12.8675 13.5916 13.5916 14.0157 14.0157 14.2338 14.2338 14.3538 14.3538 16.2139 16.2139 17.1842 17.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4620 PWs) bands (ev): -64.2196 -64.2196 -34.0289 -34.0289 -32.8308 -32.8308 -32.8304 -32.8304 2.5621 2.5621 6.8117 6.8117 8.5252 8.5252 9.0700 9.0700 9.4572 9.4572 9.6923 9.6923 9.7144 9.7144 10.1588 10.1588 10.2345 10.2345 10.4387 10.4387 10.5606 10.5606 10.6389 10.6389 11.2700 11.2700 11.4522 11.4522 12.4225 12.4225 13.5282 13.5282 13.9070 13.9070 14.0931 14.0931 14.1906 14.1906 15.1563 15.1563 17.1117 17.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8139 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4596 PWs) bands (ev): -64.2170 -64.2170 -34.0290 -34.0290 -32.8308 -32.8308 -32.8304 -32.8304 2.9540 2.9540 6.6894 6.6894 8.1197 8.1197 8.8505 8.8505 9.3992 9.3992 9.7768 9.7768 9.8013 9.8013 10.1390 10.1390 10.1691 10.1691 10.2913 10.2913 10.4877 10.4877 10.5459 10.5459 11.1288 11.1288 11.2557 11.2557 12.6951 12.6951 13.5547 13.5547 13.6840 13.6840 13.8786 13.8786 14.0675 14.0675 15.6553 15.6553 17.2828 17.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9725 0.9725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4619 PWs) bands (ev): -64.2194 -64.2194 -34.0290 -34.0290 -32.8309 -32.8309 -32.8305 -32.8305 3.0570 3.0570 7.0545 7.0545 7.3316 7.3316 8.7727 8.7727 9.3852 9.3852 9.8408 9.8408 9.8792 9.8792 10.1343 10.1343 10.1981 10.1981 10.2469 10.2469 10.4083 10.4083 10.4481 10.4481 11.1730 11.1730 11.3086 11.3086 13.0817 13.0817 13.4808 13.4808 13.7195 13.7195 13.8329 13.8329 13.9597 13.9597 16.3200 16.3200 18.5611 18.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0834 0.0834 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4616 PWs) bands (ev): -64.2192 -64.2192 -34.0289 -34.0289 -32.8308 -32.8308 -32.8303 -32.8303 2.7808 2.7808 6.7018 6.7018 7.9028 7.9028 8.8267 8.8267 9.4988 9.4988 9.8474 9.8474 9.9126 9.9126 10.1137 10.1137 10.1957 10.1957 10.2665 10.2665 10.3871 10.3871 10.5093 10.5093 11.3233 11.3233 11.6640 11.6640 13.2166 13.2166 13.5428 13.5428 13.7155 13.7155 14.0585 14.0585 14.2266 14.2266 16.0273 16.0273 17.3507 17.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4601 PWs) bands (ev): -64.2177 -64.2177 -34.0288 -34.0288 -32.8308 -32.8308 -32.8301 -32.8301 2.6856 2.6856 6.2581 6.2581 8.3627 8.3627 8.7878 8.7878 9.6564 9.6564 9.8959 9.8959 9.9646 9.9646 10.0738 10.0738 10.1762 10.1762 10.2207 10.2207 10.3201 10.3201 10.4329 10.4329 11.6544 11.6544 12.0336 12.0336 13.4830 13.4830 13.6460 13.6460 13.6837 13.6837 14.3846 14.3846 14.8735 14.8735 14.9799 14.9799 17.2329 17.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4616 PWs) bands (ev): -64.2192 -64.2192 -34.0289 -34.0289 -32.8308 -32.8308 -32.8303 -32.8303 2.7808 2.7808 6.7018 6.7018 7.9028 7.9028 8.8267 8.8267 9.4988 9.4988 9.8474 9.8474 9.9126 9.9126 10.1137 10.1137 10.1957 10.1957 10.2665 10.2665 10.3871 10.3871 10.5093 10.5093 11.3233 11.3233 11.6640 11.6640 13.2166 13.2166 13.5428 13.5428 13.7155 13.7155 14.0585 14.0585 14.2266 14.2266 16.0273 16.0273 17.3507 17.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4596 PWs) bands (ev): -64.2170 -64.2170 -34.0290 -34.0290 -32.8308 -32.8308 -32.8304 -32.8304 2.9540 2.9540 6.6893 6.6893 8.1197 8.1197 8.8505 8.8505 9.3992 9.3992 9.7768 9.7768 9.8013 9.8013 10.1390 10.1390 10.1691 10.1691 10.2913 10.2913 10.4877 10.4877 10.5459 10.5459 11.1288 11.1288 11.2557 11.2557 12.6951 12.6951 13.5547 13.5547 13.6840 13.6840 13.8786 13.8786 14.0675 14.0675 15.6553 15.6553 17.2828 17.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9725 0.9725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4626 PWs) bands (ev): -64.2200 -64.2200 -34.0291 -34.0291 -32.8310 -32.8310 -32.8305 -32.8305 3.0555 3.0555 6.4937 6.4937 8.2970 8.2970 9.2031 9.2031 9.2163 9.2163 9.7199 9.7199 9.7825 9.7825 10.0873 10.0873 10.1507 10.1507 10.3961 10.3961 10.4511 10.4511 10.5652 10.5652 11.1512 11.1512 11.1873 11.1873 12.3037 12.3037 13.5216 13.5216 13.7552 13.7552 13.7996 13.7996 14.0055 14.0055 14.9286 14.9286 17.0685 17.0685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4612 PWs) bands (ev): -64.2187 -64.2187 -34.0290 -34.0290 -32.8309 -32.8309 -32.8304 -32.8304 2.9389 2.9389 6.7029 6.7029 7.6846 7.6846 8.9769 8.9769 9.4050 9.4050 9.8233 9.8233 9.9028 9.9028 10.1454 10.1454 10.2138 10.2138 10.2874 10.2874 10.3546 10.3546 10.4645 10.4645 11.2697 11.2697 11.6182 11.6182 12.7918 12.7918 13.6744 13.6744 13.7531 13.7531 14.0267 14.0267 14.0510 14.0510 15.3413 15.3413 18.5236 18.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4616 PWs) bands (ev): -64.2192 -64.2192 -34.0289 -34.0289 -32.8308 -32.8308 -32.8303 -32.8303 2.7808 2.7808 6.7018 6.7018 7.9028 7.9028 8.8267 8.8267 9.4988 9.4988 9.8474 9.8474 9.9126 9.9126 10.1137 10.1137 10.1957 10.1957 10.2665 10.2665 10.3871 10.3871 10.5093 10.5093 11.3233 11.3233 11.6640 11.6640 13.2166 13.2166 13.5428 13.5428 13.7155 13.7155 14.0585 14.0585 14.2266 14.2266 16.0273 16.0273 17.3507 17.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4612 PWs) bands (ev): -64.2188 -64.2188 -34.0289 -34.0289 -32.8308 -32.8308 -32.8303 -32.8303 2.7066 2.7066 6.9606 6.9606 7.6194 7.6194 8.8045 8.8045 9.4910 9.4910 9.9156 9.9156 9.9591 9.9591 10.0702 10.0702 10.1755 10.1755 10.2701 10.2701 10.3731 10.3731 10.5650 10.5650 11.1943 11.1943 12.0396 12.0396 13.3508 13.3508 13.4740 13.4740 13.7750 13.7750 13.9710 13.9710 14.6282 14.6282 15.1918 15.1918 18.5079 18.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0383 0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4619 PWs) bands (ev): -64.2194 -64.2194 -34.0290 -34.0290 -32.8309 -32.8309 -32.8305 -32.8305 3.0570 3.0570 7.0545 7.0545 7.3316 7.3316 8.7727 8.7727 9.3852 9.3852 9.8408 9.8408 9.8792 9.8792 10.1343 10.1343 10.1981 10.1981 10.2469 10.2469 10.4083 10.4083 10.4481 10.4481 11.1730 11.1730 11.3086 11.3086 13.0817 13.0817 13.4808 13.4808 13.7195 13.7195 13.8329 13.8329 13.9597 13.9597 16.3200 16.3200 18.5611 18.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0834 0.0834 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9271 ev ! total energy = -470.06267289 Ry Harris-Foulkes estimate = -470.06267289 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -190.02743883 Ry hartree contribution = 138.56140909 Ry xc contribution = -124.43843105 Ry ewald contribution = -294.15788632 Ry smearing contrib. (-TS) = -0.00032578 Ry convergence has been achieved in 12 iterations Writing output data file MnCu2Sb.save init_run : 1.88s CPU 2.12s WALL ( 1 calls) electrons : 61.54s CPU 63.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.78s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 52.03s CPU 53.79s WALL ( 12 calls) sum_band : 8.73s CPU 8.83s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.74s CPU 0.76s WALL ( 13 calls) mix_rho : 0.03s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.17s WALL ( 1100 calls) cegterg : 49.42s CPU 50.04s WALL ( 528 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.67s WALL ( 528 calls) addusdens : 0.31s CPU 0.31s WALL ( 12 calls) Called by *egterg: h_psi : 35.27s CPU 35.72s WALL ( 1977 calls) s_psi : 1.56s CPU 1.56s WALL ( 1977 calls) g_psi : 0.09s CPU 0.07s WALL ( 1405 calls) cdiaghg : 9.79s CPU 9.97s WALL ( 1933 calls) cegterg:over : 1.31s CPU 1.36s WALL ( 1405 calls) cegterg:upda : 1.12s CPU 1.12s WALL ( 1405 calls) cegterg:last : 0.42s CPU 0.41s WALL ( 528 calls) cdiaghg:chol : 0.56s CPU 0.59s WALL ( 1933 calls) cdiaghg:inve : 0.29s CPU 0.35s WALL ( 1933 calls) cdiaghg:para : 0.53s CPU 0.58s WALL ( 3866 calls) Called by h_psi: h_psi:vloc : 30.94s CPU 31.43s WALL ( 1977 calls) h_psi:vnl : 4.22s CPU 4.20s WALL ( 1977 calls) add_vuspsi : 2.17s CPU 2.14s WALL ( 1977 calls) General routines calbec : 2.61s CPU 2.66s WALL ( 2505 calls) fft : 0.06s CPU 0.05s WALL ( 243 calls) fftw : 34.75s CPU 35.25s WALL ( 337012 calls) Parallel routines fft_scatter : 11.97s CPU 12.29s WALL ( 337255 calls) PWSCF : 1m 7.56s CPU 1m12.87s WALL This run was terminated on: 17:32:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=