Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:33:24 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 58 44 12 1777 1150 177 Max 59 45 13 1780 1165 180 Sum 2107 1585 451 64023 41703 6423 bravais-lattice index = 14 lattice parameter (alat) = 8.4958 a.u. unit-cell volume = 433.6088 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 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)= 8.495802 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Al 3.00 26.98150 Al( 1.00) Au 11.00 196.96660 Au( 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: 64023 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 41703 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 306, 48) NL pseudopotentials 0.32 Mb ( 153, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1778) G-vector shells 0.00 Mb ( 432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 306, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 39.99700, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 47.5 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 10.8 secs total energy = -379.60703836 Ry Harris-Foulkes estimate = -380.21635167 Ry estimated scf accuracy < 0.78349728 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 4.2 total cpu time spent up to now is 18.1 secs total energy = -378.84274822 Ry Harris-Foulkes estimate = -381.12240844 Ry estimated scf accuracy < 10.29426080 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 4.8 total cpu time spent up to now is 25.9 secs total energy = -379.85971035 Ry Harris-Foulkes estimate = -380.19504821 Ry estimated scf accuracy < 1.55907535 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -380.02278548 Ry Harris-Foulkes estimate = -380.03170212 Ry estimated scf accuracy < 0.03742744 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37.6 secs total energy = -380.03529261 Ry Harris-Foulkes estimate = -380.03972450 Ry estimated scf accuracy < 0.02062601 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 42.0 secs total energy = -380.03608241 Ry Harris-Foulkes estimate = -380.03649280 Ry estimated scf accuracy < 0.00216057 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 2.6 total cpu time spent up to now is 47.3 secs total energy = -380.03617942 Ry Harris-Foulkes estimate = -380.03632584 Ry estimated scf accuracy < 0.00071630 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 2.7 total cpu time spent up to now is 52.2 secs total energy = -380.03618212 Ry Harris-Foulkes estimate = -380.03623647 Ry estimated scf accuracy < 0.00020933 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-07, avg # of iterations = 3.4 total cpu time spent up to now is 58.6 secs total energy = -380.03623843 Ry Harris-Foulkes estimate = -380.03623946 Ry estimated scf accuracy < 0.00000482 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.6 total cpu time spent up to now is 64.9 secs total energy = -380.03623908 Ry Harris-Foulkes estimate = -380.03624008 Ry estimated scf accuracy < 0.00000229 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.0 secs total energy = -380.03623940 Ry Harris-Foulkes estimate = -380.03623939 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 4.0 total cpu time spent up to now is 77.5 secs total energy = -380.03623942 Ry Harris-Foulkes estimate = -380.03623945 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 1.8 total cpu time spent up to now is 82.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -64.2321 -64.2321 -34.0216 -34.0216 -32.8200 -32.8200 -32.8200 -32.8200 3.9712 3.9712 7.4538 7.4538 7.4538 7.4538 7.6772 7.6772 7.6772 7.6772 8.2390 8.2390 9.8278 9.8278 9.8278 9.8278 10.5472 10.5472 11.0919 11.0919 11.0919 11.0919 12.5297 12.5297 12.9834 12.9834 12.9834 12.9834 14.1437 14.1437 14.1437 14.1437 16.9728 16.9728 17.3605 17.3605 17.8595 17.8595 17.8753 17.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0720 0.0720 0.0720 0.0720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 5186 PWs) bands (ev): -64.2300 -64.2300 -34.0216 -34.0216 -32.8201 -32.8201 -32.8199 -32.8199 4.2278 4.2278 7.4552 7.4552 7.5076 7.5076 7.7701 7.7701 7.7715 7.7715 8.2964 8.2964 9.7790 9.7790 9.7908 9.7908 10.4833 10.4833 10.7151 10.7151 10.8461 10.8461 12.0891 12.0891 12.9639 12.9639 13.1578 13.1578 14.0892 14.0892 14.1089 14.1089 16.3078 16.3078 16.6877 16.6877 17.8169 17.8169 18.0175 18.0175 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 0.8093 0.8093 0.5010 0.5010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 5243 PWs) bands (ev): -64.2355 -64.2355 -34.0216 -34.0216 -32.8204 -32.8204 -32.8200 -32.8200 4.9578 4.9578 7.4714 7.4714 7.6644 7.6644 7.9897 7.9897 8.0054 8.0054 8.4953 8.4953 9.5928 9.5928 9.6910 9.6910 9.9093 9.9093 10.2499 10.2499 10.3564 10.3564 10.7745 10.7745 13.2531 13.2531 13.3622 13.3622 14.0097 14.0097 14.0489 14.0489 14.9982 14.9982 16.3667 16.3667 17.6013 17.6013 17.7310 17.7310 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 0.9993 0.9993 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 5240 PWs) bands (ev): -64.2353 -64.2353 -34.0216 -34.0216 -32.8206 -32.8206 -32.8200 -32.8200 5.9644 5.9644 7.3294 7.3294 7.8339 7.8339 8.1867 8.1867 8.2996 8.2996 8.6282 8.6282 9.0161 9.0161 9.4343 9.4343 9.6065 9.6065 9.7539 9.7539 9.9505 9.9505 10.1015 10.1015 13.3649 13.3649 13.3721 13.3721 14.1060 14.1060 14.1087 14.1087 14.3042 14.3042 16.1743 16.1743 17.3671 17.3671 17.7106 17.7106 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 0.5527 0.5527 0.5044 0.5044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 5186 PWs) bands (ev): -64.2300 -64.2300 -34.0216 -34.0216 -32.8201 -32.8201 -32.8199 -32.8199 4.2278 4.2278 7.4552 7.4552 7.5076 7.5076 7.7701 7.7701 7.7715 7.7715 8.2964 8.2964 9.7790 9.7790 9.7908 9.7908 10.4833 10.4833 10.7151 10.7151 10.8461 10.8461 12.0891 12.0891 12.9639 12.9639 13.1578 13.1578 14.0892 14.0892 14.1089 14.1089 16.3078 16.3078 16.6877 16.6877 17.8169 17.8169 18.0175 18.0175 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 0.8093 0.8093 0.5010 0.5010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 5221 PWs) bands (ev): -64.2333 -64.2333 -34.0216 -34.0216 -32.8202 -32.8202 -32.8200 -32.8200 4.3105 4.3105 7.3553 7.3553 7.6059 7.6059 7.7478 7.7478 7.8441 7.8441 8.3331 8.3331 9.7374 9.7374 9.8076 9.8076 10.3043 10.3043 10.5178 10.5178 11.0723 11.0723 12.4764 12.4764 12.8323 12.8323 12.8522 12.8522 14.0460 14.0460 14.0479 14.0479 16.2964 16.2964 16.7608 16.7608 16.8432 16.8432 17.3003 17.3003 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 0.9903 0.9903 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 5234 PWs) bands (ev): -64.2346 -64.2346 -34.0216 -34.0216 -32.8204 -32.8204 -32.8200 -32.8200 4.8737 4.8737 7.2970 7.2970 7.7606 7.7606 7.8845 7.8845 8.0464 8.0464 8.5228 8.5228 9.5793 9.5793 9.6084 9.6084 9.8218 9.8218 10.3795 10.3795 10.7181 10.7181 11.5915 11.5915 12.8052 12.8052 13.2623 13.2623 13.9138 13.9138 13.9705 13.9705 15.3559 15.3559 15.8206 15.8206 16.3634 16.3634 17.1236 17.1236 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 k = 0.0000 0.1650 0.4666 ( 5219 PWs) bands (ev): -64.2333 -64.2333 -34.0216 -34.0216 -32.8205 -32.8205 -32.8200 -32.8200 5.7864 5.7864 7.3107 7.3107 7.8747 7.8747 8.0554 8.0554 8.2796 8.2796 8.7221 8.7221 9.0218 9.0218 9.4035 9.4035 9.7298 9.7298 9.9989 9.9989 10.1469 10.1469 10.5377 10.5377 13.1311 13.1311 13.2454 13.2454 13.9590 13.9590 14.0154 14.0154 14.3855 14.3855 15.5504 15.5504 16.0282 16.0282 16.8416 16.8416 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 5245 PWs) bands (ev): -64.2358 -64.2358 -34.0216 -34.0216 -32.8206 -32.8206 -32.8201 -32.8201 6.2998 6.2998 7.2916 7.2916 7.8352 7.8352 8.0915 8.0915 8.4194 8.4194 8.5579 8.5579 8.9265 8.9265 9.3697 9.3697 9.6569 9.6569 9.7818 9.7818 9.9867 9.9867 10.2540 10.2540 12.9738 12.9738 13.3802 13.3802 13.9956 13.9956 14.0802 14.0802 14.1833 14.1833 15.4279 15.4279 16.1917 16.1917 16.6583 16.6583 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 0.9998 0.9998 0.8921 0.8921 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 5229 PWs) bands (ev): -64.2342 -64.2342 -34.0216 -34.0216 -32.8205 -32.8205 -32.8200 -32.8200 5.4607 5.4607 7.4190 7.4190 7.8114 7.8114 7.9975 7.9975 8.2303 8.2303 8.6651 8.6651 9.2628 9.2628 9.4512 9.4512 9.6837 9.6837 9.9121 9.9121 10.1814 10.1814 11.0598 11.0598 12.6323 12.6323 13.6165 13.6165 13.9559 13.9559 14.0186 14.0186 14.6626 14.6626 15.5780 15.5780 16.6749 16.6749 16.8639 16.8639 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 5226 PWs) bands (ev): -64.2339 -64.2339 -34.0216 -34.0216 -32.8203 -32.8203 -32.8200 -32.8200 4.6391 4.6391 7.4085 7.4085 7.6397 7.6397 7.8460 7.8460 7.9561 7.9561 8.4274 8.4274 9.6564 9.6564 9.7537 9.7537 10.1375 10.1375 10.4025 10.4025 10.4681 10.4681 11.9968 11.9968 12.4087 12.4087 13.5176 13.5176 13.9696 13.9696 14.0363 14.0363 15.7607 15.7607 16.0759 16.0759 16.8982 16.8982 17.6047 17.6047 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 5243 PWs) bands (ev): -64.2355 -64.2355 -34.0216 -34.0216 -32.8204 -32.8204 -32.8200 -32.8200 4.9578 4.9578 7.4714 7.4714 7.6644 7.6644 7.9897 7.9897 8.0054 8.0054 8.4953 8.4953 9.5928 9.5928 9.6910 9.6910 9.9093 9.9093 10.2499 10.2499 10.3564 10.3564 10.7745 10.7745 13.2531 13.2531 13.3622 13.3622 14.0097 14.0097 14.0489 14.0489 14.9982 14.9982 16.3667 16.3667 17.6013 17.6013 17.7310 17.7310 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 0.9993 0.9993 0.9880 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 5234 PWs) bands (ev): -64.2346 -64.2346 -34.0216 -34.0216 -32.8204 -32.8204 -32.8200 -32.8200 4.8737 4.8737 7.2970 7.2970 7.7606 7.7606 7.8845 7.8845 8.0464 8.0464 8.5228 8.5228 9.5793 9.5793 9.6084 9.6084 9.8218 9.8218 10.3795 10.3795 10.7181 10.7181 11.5915 11.5915 12.8052 12.8052 13.2623 13.2623 13.9138 13.9138 13.9705 13.9705 15.3559 15.3559 15.8206 15.8206 16.3634 16.3634 17.1236 17.1236 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 k = 0.0000 0.3299 0.2333 ( 5265 PWs) bands (ev): -64.2373 -64.2373 -34.0217 -34.0217 -32.8205 -32.8205 -32.8202 -32.8202 5.2359 5.2359 7.0803 7.0803 7.8805 7.8805 7.9325 7.9325 8.1782 8.1782 8.7099 8.7099 9.1487 9.1487 9.5610 9.5610 9.7645 9.7645 10.4421 10.4421 11.0454 11.0454 12.2005 12.2005 12.6115 12.6115 12.6971 12.6971 13.4671 13.4671 13.7910 13.7910 14.8534 14.8534 15.2674 15.2674 15.5551 15.5551 16.4905 16.4905 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 k = 0.0000 0.3299 0.4082 ( 5246 PWs) bands (ev): -64.2358 -64.2358 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 5.9367 5.9367 7.0278 7.0278 7.8888 7.8888 8.0019 8.0019 8.3195 8.3195 8.9036 8.9036 8.9776 8.9776 9.4115 9.4115 9.7676 9.7676 10.3310 10.3310 10.6303 10.6303 11.3797 11.3797 12.6463 12.6463 12.7793 12.7793 13.2928 13.2928 13.7814 13.7814 14.4011 14.4011 14.6528 14.6528 14.8626 14.8626 16.7627 16.7627 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 k = 0.0000 0.3299-0.6415 ( 5252 PWs) bands (ev): -64.2364 -64.2364 -34.0216 -34.0216 -32.8206 -32.8206 -32.8202 -32.8202 6.5351 6.5351 7.2500 7.2500 7.6772 7.6772 8.0303 8.0303 8.3078 8.3078 8.8603 8.8603 9.0084 9.0084 9.3709 9.3709 9.9466 9.9466 10.0249 10.0249 10.2876 10.2876 10.4499 10.4499 12.2282 12.2282 13.1519 13.1519 13.5085 13.5085 14.0192 14.0192 14.1759 14.1759 14.4604 14.4604 14.7711 14.7711 16.8206 16.8206 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 0.9986 0.9986 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 5250 PWs) bands (ev): -64.2363 -64.2363 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.1769 6.1769 7.4953 7.4953 7.8269 7.8269 7.9776 7.9776 8.4734 8.4734 8.5276 8.5276 8.9302 8.9302 9.3570 9.3570 9.7073 9.7073 9.8413 9.8413 10.0547 10.0547 11.2816 11.2816 11.8505 11.8505 13.5123 13.5123 13.8318 13.8318 13.9963 13.9963 14.2844 14.2844 14.5494 14.5494 15.5895 15.5895 16.8069 16.8069 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 5229 PWs) bands (ev): -64.2342 -64.2342 -34.0216 -34.0216 -32.8205 -32.8205 -32.8200 -32.8200 5.4607 5.4607 7.4190 7.4190 7.8114 7.8114 7.9975 7.9975 8.2303 8.2303 8.6651 8.6651 9.2628 9.2628 9.4512 9.4512 9.6837 9.6837 9.9121 9.9121 10.1814 10.1814 11.0598 11.0598 12.6323 12.6323 13.6165 13.6165 13.9559 13.9559 14.0186 14.0186 14.6626 14.6626 15.5780 15.5780 16.6749 16.6749 16.8639 16.8639 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 5240 PWs) bands (ev): -64.2353 -64.2353 -34.0216 -34.0216 -32.8206 -32.8206 -32.8200 -32.8200 5.9644 5.9644 7.3294 7.3294 7.8339 7.8339 8.1867 8.1867 8.2996 8.2996 8.6282 8.6282 9.0161 9.0161 9.4343 9.4343 9.6065 9.6065 9.7539 9.7539 9.9505 9.9505 10.1015 10.1015 13.3649 13.3649 13.3721 13.3721 14.1060 14.1060 14.1087 14.1087 14.3042 14.3042 16.1743 16.1743 17.3671 17.3671 17.7106 17.7106 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 0.5527 0.5527 0.5044 0.5044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5219 PWs) bands (ev): -64.2333 -64.2333 -34.0216 -34.0216 -32.8205 -32.8205 -32.8200 -32.8200 5.7864 5.7864 7.3107 7.3107 7.8747 7.8747 8.0554 8.0554 8.2796 8.2796 8.7221 8.7221 9.0218 9.0218 9.4035 9.4035 9.7298 9.7298 9.9989 9.9989 10.1469 10.1469 10.5377 10.5377 13.1311 13.1311 13.2454 13.2454 13.9590 13.9590 14.0154 14.0154 14.3855 14.3855 15.5504 15.5504 16.0282 16.0282 16.8416 16.8416 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 5246 PWs) bands (ev): -64.2358 -64.2358 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 5.9367 5.9367 7.0278 7.0278 7.8888 7.8888 8.0019 8.0019 8.3195 8.3195 8.9036 8.9036 8.9776 8.9776 9.4115 9.4115 9.7676 9.7676 10.3310 10.3310 10.6303 10.6303 11.3797 11.3797 12.6463 12.6463 12.7793 12.7793 13.2928 13.2928 13.7814 13.7814 14.4011 14.4011 14.6528 14.6528 14.8626 14.8626 16.7627 16.7627 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 k = 0.0000 0.4949 0.3499 ( 5241 PWs) bands (ev): -64.2353 -64.2353 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.3208 6.3208 6.8204 6.8204 7.7780 7.7780 8.0206 8.0206 8.5332 8.5332 8.9901 8.9901 9.0121 9.0121 9.4234 9.4234 9.5966 9.5966 10.4626 10.4626 11.0641 11.0641 11.9725 11.9725 12.0943 12.0943 12.5605 12.5605 12.5965 12.5965 13.5842 13.5842 14.2717 14.2717 14.2848 14.2848 14.4382 14.4382 16.4107 16.4107 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 k = 0.0000 0.4949-0.6999 ( 5262 PWs) bands (ev): -64.2373 -64.2373 -34.0217 -34.0217 -32.8206 -32.8206 -32.8203 -32.8203 6.6167 6.6167 6.8947 6.8947 7.6786 7.6786 8.0537 8.0537 8.4066 8.4066 9.0352 9.0352 9.0756 9.0756 9.4150 9.4150 9.8396 9.8396 10.3714 10.3714 10.5958 10.5958 11.2496 11.2496 11.8591 11.8591 12.6685 12.6685 13.0884 13.0884 13.7785 13.7785 14.1027 14.1027 14.1464 14.1464 14.3504 14.3504 16.6951 16.6951 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 0.6118 0.6118 0.0597 0.0597 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 5252 PWs) bands (ev): -64.2364 -64.2364 -34.0216 -34.0216 -32.8206 -32.8206 -32.8202 -32.8202 6.5351 6.5351 7.2500 7.2500 7.6772 7.6772 8.0303 8.0303 8.3078 8.3078 8.8603 8.8603 9.0084 9.0084 9.3709 9.3709 9.9466 9.9466 10.0249 10.0249 10.2876 10.2876 10.4499 10.4499 12.2282 12.2282 13.1519 13.1519 13.5085 13.5085 14.0192 14.0192 14.1759 14.1759 14.4605 14.4605 14.7711 14.7711 16.8206 16.8206 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 0.9986 0.9986 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 5245 PWs) bands (ev): -64.2358 -64.2358 -34.0216 -34.0216 -32.8206 -32.8206 -32.8201 -32.8201 6.2998 6.2998 7.2916 7.2916 7.8352 7.8352 8.0915 8.0915 8.4194 8.4194 8.5579 8.5579 8.9265 8.9265 9.3697 9.3697 9.6569 9.6569 9.7818 9.7818 9.9867 9.9867 10.2540 10.2540 12.9738 12.9738 13.3802 13.3802 13.9956 13.9956 14.0802 14.0802 14.1833 14.1833 15.4279 15.4279 16.1917 16.1917 16.6583 16.6583 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 0.9998 0.9998 0.8921 0.8921 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 5234 PWs) bands (ev): -64.2346 -64.2346 -34.0216 -34.0216 -32.8204 -32.8204 -32.8200 -32.8200 4.8737 4.8737 7.2970 7.2970 7.7606 7.7606 7.8845 7.8845 8.0464 8.0464 8.5228 8.5228 9.5793 9.5793 9.6084 9.6084 9.8218 9.8218 10.3795 10.3795 10.7181 10.7181 11.5915 11.5915 12.8052 12.8052 13.2623 13.2623 13.9138 13.9138 13.9705 13.9705 15.3559 15.3559 15.8206 15.8206 16.3634 16.3634 17.1236 17.1236 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 k = 0.1429 0.2474-0.0000 ( 5226 PWs) bands (ev): -64.2339 -64.2339 -34.0216 -34.0216 -32.8203 -32.8203 -32.8200 -32.8200 4.6391 4.6391 7.4085 7.4085 7.6397 7.6397 7.8460 7.8460 7.9561 7.9561 8.4274 8.4274 9.6564 9.6564 9.7537 9.7537 10.1375 10.1375 10.4025 10.4025 10.4681 10.4681 11.9968 11.9968 12.4087 12.4087 13.5176 13.5176 13.9696 13.9696 14.0363 14.0363 15.7607 15.7607 16.0759 16.0759 16.8982 16.8982 17.6047 17.6047 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 5235 PWs) bands (ev): -64.2348 -64.2348 -34.0216 -34.0216 -32.8204 -32.8204 -32.8201 -32.8201 5.5189 5.5189 7.2353 7.2353 7.9028 7.9028 7.9651 7.9651 8.2441 8.2441 8.7555 8.7555 9.0757 9.0757 9.4606 9.4606 9.7596 9.7596 10.1772 10.1772 10.3357 10.3357 11.8260 11.8260 12.0175 12.0175 13.5519 13.5519 13.6590 13.6590 13.9330 13.9330 14.8130 14.8130 14.9738 14.9738 15.2910 15.2910 17.8058 17.8058 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 k = 0.1429 0.2474-0.6999 ( 5250 PWs) bands (ev): -64.2363 -64.2363 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.3121 6.3121 7.3190 7.3190 7.7886 7.7886 7.9811 7.9811 8.4232 8.4232 8.6708 8.6708 9.0085 9.0085 9.3582 9.3582 9.7738 9.7738 9.9130 9.9130 10.1293 10.1293 10.8063 10.8063 12.4120 12.4120 13.0991 13.0991 13.8707 13.8707 13.9630 13.9630 14.1620 14.1620 14.6782 14.6782 14.8904 14.8904 17.7818 17.7818 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 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 5219 PWs) bands (ev): -64.2333 -64.2333 -34.0216 -34.0216 -32.8205 -32.8205 -32.8200 -32.8200 5.7864 5.7864 7.3107 7.3107 7.8747 7.8747 8.0554 8.0554 8.2796 8.2796 8.7221 8.7221 9.0218 9.0218 9.4035 9.4035 9.7298 9.7298 9.9989 9.9989 10.1469 10.1469 10.5377 10.5377 13.1311 13.1311 13.2454 13.2454 13.9590 13.9590 14.0154 14.0154 14.3855 14.3855 15.5504 15.5504 16.0282 16.0282 16.8416 16.8416 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 5229 PWs) bands (ev): -64.2342 -64.2342 -34.0216 -34.0216 -32.8205 -32.8205 -32.8200 -32.8200 5.4607 5.4607 7.4190 7.4190 7.8114 7.8114 7.9975 7.9975 8.2303 8.2303 8.6651 8.6651 9.2628 9.2628 9.4512 9.4512 9.6837 9.6837 9.9121 9.9121 10.1814 10.1814 11.0598 11.0598 12.6323 12.6323 13.6165 13.6165 13.9559 13.9559 14.0186 14.0186 14.6626 14.6626 15.5780 15.5780 16.6749 16.6749 16.8639 16.8639 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 5235 PWs) bands (ev): -64.2348 -64.2348 -34.0216 -34.0216 -32.8204 -32.8204 -32.8201 -32.8201 5.5189 5.5189 7.2353 7.2353 7.9028 7.9028 7.9651 7.9651 8.2441 8.2441 8.7555 8.7555 9.0757 9.0757 9.4606 9.4606 9.7596 9.7596 10.1772 10.1772 10.3357 10.3357 11.8260 11.8260 12.0175 12.0175 13.5519 13.5519 13.6590 13.6590 13.9330 13.9330 14.8130 14.8130 14.9738 14.9738 15.2910 15.2910 17.8057 17.8058 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 k = 0.1429 0.4124 0.2916 ( 5246 PWs) bands (ev): -64.2358 -64.2358 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 5.9367 5.9367 7.0278 7.0278 7.8888 7.8888 8.0019 8.0019 8.3195 8.3195 8.9036 8.9036 8.9776 8.9776 9.4115 9.4115 9.7676 9.7676 10.3310 10.3310 10.6303 10.6303 11.3797 11.3797 12.6463 12.6463 12.7793 12.7793 13.2928 13.2928 13.7814 13.7814 14.4011 14.4011 14.6528 14.6528 14.8626 14.8626 16.7627 16.7627 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 k = 0.1429 0.4124-0.7582 ( 5236 PWs) bands (ev): -64.2350 -64.2350 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.4881 6.4881 7.0465 7.0465 7.7106 7.7106 8.0102 8.0102 8.3516 8.3516 8.9150 8.9150 9.1631 9.1631 9.4047 9.4047 9.9306 9.9306 10.1536 10.1536 10.3061 10.3061 11.6401 11.6401 11.8433 11.8433 12.2442 12.2442 13.5481 13.5481 13.8271 13.8271 14.1271 14.1271 14.3057 14.3057 14.4135 14.4135 17.4486 17.4486 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 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 5226 PWs) bands (ev): -64.2341 -64.2341 -34.0216 -34.0216 -32.8204 -32.8204 -32.8202 -32.8202 6.6698 6.6698 7.3615 7.3615 7.5347 7.5347 7.9046 7.9046 8.4550 8.4550 8.7447 8.7447 9.2003 9.2003 9.3588 9.3588 9.8668 9.8668 10.0455 10.0455 10.5524 10.5524 10.7150 10.7150 11.8422 11.8422 12.4545 12.4545 13.7384 13.7384 13.9815 13.9815 14.1324 14.1324 14.2541 14.2541 14.3364 14.3364 17.9567 17.9567 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 0.9999 0.9999 0.1506 0.1506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 5250 PWs) bands (ev): -64.2363 -64.2363 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.3121 6.3121 7.3190 7.3190 7.7886 7.7886 7.9811 7.9811 8.4232 8.4232 8.6708 8.6708 9.0085 9.0085 9.3582 9.3582 9.7738 9.7738 9.9130 9.9130 10.1293 10.1293 10.8063 10.8063 12.4120 12.4120 13.0991 13.0991 13.8707 13.8707 13.9630 13.9630 14.1620 14.1620 14.6782 14.6782 14.8904 14.8904 17.7818 17.7818 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 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 5245 PWs) bands (ev): -64.2358 -64.2358 -34.0216 -34.0216 -32.8206 -32.8206 -32.8201 -32.8201 6.2998 6.2998 7.2916 7.2916 7.8352 7.8352 8.0915 8.0915 8.4194 8.4194 8.5579 8.5579 8.9265 8.9265 9.3697 9.3697 9.6569 9.6569 9.7818 9.7818 9.9867 9.9867 10.2540 10.2540 12.9738 12.9738 13.3802 13.3802 13.9956 13.9956 14.0802 14.0802 14.1833 14.1833 15.4279 15.4279 16.1917 16.1917 16.6583 16.6583 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 0.9998 0.9998 0.8921 0.8921 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 5250 PWs) bands (ev): -64.2363 -64.2363 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.3121 6.3121 7.3190 7.3190 7.7886 7.7886 7.9811 7.9811 8.4232 8.4232 8.6708 8.6708 9.0085 9.0085 9.3582 9.3582 9.7738 9.7738 9.9130 9.9130 10.1293 10.1293 10.8063 10.8063 12.4120 12.4120 13.0991 13.0991 13.8707 13.8707 13.9630 13.9630 14.1620 14.1620 14.6782 14.6782 14.8904 14.8904 17.7818 17.7819 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 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 5236 PWs) bands (ev): -64.2350 -64.2350 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.4881 6.4881 7.0465 7.0465 7.7106 7.7106 8.0102 8.0102 8.3516 8.3516 8.9150 8.9150 9.1631 9.1631 9.4047 9.4047 9.9306 9.9306 10.1536 10.1536 10.3061 10.3061 11.6401 11.6401 11.8433 11.8433 12.2442 12.2442 13.5481 13.5481 13.8271 13.8271 14.1271 14.1271 14.3057 14.3057 14.4135 14.4135 17.4486 17.4486 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 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 5262 PWs) bands (ev): -64.2373 -64.2373 -34.0217 -34.0217 -32.8206 -32.8206 -32.8203 -32.8203 6.6167 6.6167 6.8947 6.8947 7.6786 7.6786 8.0537 8.0537 8.4066 8.4066 9.0352 9.0352 9.0756 9.0756 9.4150 9.4150 9.8396 9.8396 10.3714 10.3714 10.5958 10.5958 11.2496 11.2496 11.8591 11.8591 12.6685 12.6685 13.0884 13.0884 13.7785 13.7785 14.1027 14.1027 14.1464 14.1464 14.3504 14.3504 16.6951 16.6951 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 0.6118 0.6118 0.0597 0.0597 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 5252 PWs) bands (ev): -64.2364 -64.2364 -34.0216 -34.0216 -32.8206 -32.8206 -32.8202 -32.8202 6.5351 6.5351 7.2500 7.2500 7.6772 7.6772 8.0303 8.0303 8.3078 8.3078 8.8603 8.8603 9.0084 9.0084 9.3709 9.3709 9.9466 9.9466 10.0249 10.0249 10.2876 10.2876 10.4499 10.4499 12.2282 12.2282 13.1519 13.1519 13.5085 13.5085 14.0192 14.0192 14.1759 14.1759 14.4605 14.4605 14.7711 14.7711 16.8206 16.8206 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 0.9986 0.9986 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 5250 PWs) bands (ev): -64.2363 -64.2363 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.3121 6.3121 7.3190 7.3190 7.7886 7.7886 7.9811 7.9811 8.4232 8.4232 8.6708 8.6708 9.0085 9.0085 9.3582 9.3582 9.7738 9.7738 9.9130 9.9130 10.1293 10.1293 10.8063 10.8063 12.4120 12.4120 13.0991 13.0991 13.8707 13.8707 13.9630 13.9630 14.1620 14.1620 14.6782 14.6782 14.8904 14.8904 17.7819 17.7819 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 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 5250 PWs) bands (ev): -64.2363 -64.2363 -34.0216 -34.0216 -32.8205 -32.8205 -32.8202 -32.8202 6.1769 6.1769 7.4953 7.4953 7.8269 7.8269 7.9776 7.9776 8.4734 8.4734 8.5276 8.5276 8.9302 8.9302 9.3570 9.3570 9.7073 9.7073 9.8413 9.8413 10.0547 10.0547 11.2816 11.2816 11.8505 11.8505 13.5123 13.5123 13.8318 13.8318 13.9963 13.9963 14.2844 14.2844 14.5494 14.5494 15.5895 15.5895 16.8069 16.8069 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 5226 PWs) bands (ev): -64.2341 -64.2341 -34.0216 -34.0216 -32.8204 -32.8204 -32.8202 -32.8202 6.6698 6.6698 7.3615 7.3615 7.5347 7.5347 7.9046 7.9046 8.4550 8.4550 8.7447 8.7447 9.2003 9.2003 9.3588 9.3588 9.8668 9.8668 10.0455 10.0455 10.5524 10.5524 10.7150 10.7150 11.8422 11.8422 12.4545 12.4545 13.7384 13.7384 13.9815 13.9815 14.1324 14.1324 14.2541 14.2541 14.3364 14.3364 17.9567 17.9567 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 0.9999 0.9999 0.1506 0.1506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.1089 ev ! total energy = -380.03623942 Ry Harris-Foulkes estimate = -380.03623943 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.60056592 Ry hartree contribution = 90.97172652 Ry xc contribution = -88.79181388 Ry ewald contribution = -264.61517097 Ry smearing contrib. (-TS) = -0.00041518 Ry convergence has been achieved in 13 iterations Writing output data file MnAlAu2.save init_run : 2.25s CPU 2.35s WALL ( 1 calls) electrons : 76.53s CPU 77.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 1.98s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 64.52s CPU 65.43s WALL ( 13 calls) sum_band : 10.89s CPU 10.94s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.02s CPU 1.04s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 1188 calls) cegterg : 61.02s CPU 61.72s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.85s CPU 1.82s WALL ( 572 calls) addusdens : 0.56s CPU 0.57s WALL ( 13 calls) Called by *egterg: h_psi : 44.34s CPU 44.88s WALL ( 2310 calls) s_psi : 1.83s CPU 1.83s WALL ( 2310 calls) g_psi : 0.06s CPU 0.09s WALL ( 1694 calls) cdiaghg : 11.32s CPU 11.51s WALL ( 2266 calls) cegterg:over : 1.66s CPU 1.63s WALL ( 1694 calls) cegterg:upda : 1.48s CPU 1.47s WALL ( 1694 calls) cegterg:last : 0.41s CPU 0.47s WALL ( 572 calls) cdiaghg:chol : 0.63s CPU 0.70s WALL ( 2266 calls) cdiaghg:inve : 0.42s CPU 0.41s WALL ( 2266 calls) cdiaghg:para : 0.62s CPU 0.64s WALL ( 4532 calls) Called by h_psi: h_psi:vloc : 39.69s CPU 40.04s WALL ( 2310 calls) h_psi:vnl : 4.57s CPU 4.73s WALL ( 2310 calls) add_vuspsi : 2.41s CPU 2.47s WALL ( 2310 calls) General routines calbec : 2.91s CPU 2.93s WALL ( 2882 calls) fft : 0.20s CPU 0.17s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 44.12s CPU 44.55s WALL ( 359592 calls) interpolate : 0.06s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 13.17s CPU 13.67s WALL ( 360118 calls) PWSCF : 1m22.73s CPU 1m29.68s WALL This run was terminated on: 18:34:53 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=