Program PWSCF v.5.1.1 starts on 16Jul2015 at 15:11: 9 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 24 7 1519 694 113 Max 41 25 9 1523 715 116 Sum 1311 781 229 48689 22551 3643 bravais-lattice index = 14 lattice parameter (alat) = 5.2156 a.u. unit-cell volume = 398.9295 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.215644 celldm(2)= 1.613043 celldm(3)= 1.743116 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.613043 0.000000 ) a(3) = ( 0.000000 0.000000 1.743116 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.619946 -0.000000 ) b(3) = ( 0.000000 0.000000 0.573685 ) PseudoPot. # 1 for W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 W 14.00 183.84000 W( 1.00) Ir 9.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8065217 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8065217 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8065217 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8065217 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1147371), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2294741), wk = 0.0088889 k( 4) = ( 0.0000000 0.1239892 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1239892 0.1147371), wk = 0.0177778 k( 6) = ( 0.0000000 0.1239892 0.2294741), wk = 0.0177778 k( 7) = ( 0.0000000 0.2479784 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2479784 0.1147371), wk = 0.0177778 k( 9) = ( 0.0000000 0.2479784 0.2294741), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1147371), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2294741), wk = 0.0177778 k( 13) = ( 0.1111111 0.1239892 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1239892 0.1147371), wk = 0.0355556 k( 15) = ( 0.1111111 0.1239892 0.2294741), wk = 0.0355556 k( 16) = ( 0.1111111 0.2479784 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2479784 0.1147371), wk = 0.0355556 k( 18) = ( 0.1111111 0.2479784 0.2294741), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1147371), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2294741), wk = 0.0177778 k( 22) = ( 0.2222222 0.1239892 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1239892 0.1147371), wk = 0.0355556 k( 24) = ( 0.2222222 0.1239892 0.2294741), wk = 0.0355556 k( 25) = ( 0.2222222 0.2479784 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2479784 0.1147371), wk = 0.0355556 k( 27) = ( 0.2222222 0.2479784 0.2294741), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1147371), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2294741), wk = 0.0177778 k( 31) = ( 0.3333333 0.1239892 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1239892 0.1147371), wk = 0.0355556 k( 33) = ( 0.3333333 0.1239892 0.2294741), wk = 0.0355556 k( 34) = ( 0.3333333 0.2479784 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2479784 0.1147371), wk = 0.0355556 k( 36) = ( 0.3333333 0.2479784 0.2294741), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1147371), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2294741), wk = 0.0177778 k( 40) = ( 0.4444444 0.1239892 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1239892 0.1147371), wk = 0.0355556 k( 42) = ( 0.4444444 0.1239892 0.2294741), wk = 0.0355556 k( 43) = ( 0.4444444 0.2479784 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2479784 0.1147371), wk = 0.0355556 k( 45) = ( 0.4444444 0.2479784 0.2294741), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 48689 G-vectors FFT dimensions: ( 36, 54, 60) Smooth grid: 22551 G-vectors FFT dimensions: ( 25, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 56) NL pseudopotentials 0.19 Mb ( 92, 136) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1523) G-vector shells 0.01 Mb ( 758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 184, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 45.99855, renormalised to 46.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 59.2 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 2.2 total cpu time spent up to now is 16.1 secs total energy = -425.40699614 Ry Harris-Foulkes estimate = -425.46381678 Ry estimated scf accuracy < 0.17312680 Ry iteration # 2 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 1.3 negative rho (up, down): 5.367E-03 0.000E+00 total cpu time spent up to now is 21.0 secs total energy = -425.41426433 Ry Harris-Foulkes estimate = -425.41840479 Ry estimated scf accuracy < 0.15226825 Ry iteration # 3 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.6 secs total energy = -425.23555731 Ry Harris-Foulkes estimate = -425.43146693 Ry estimated scf accuracy < 3.22563329 Ry iteration # 4 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 32.8 secs total energy = -425.34432300 Ry Harris-Foulkes estimate = -425.28143518 Ry estimated scf accuracy < 0.03246898 Ry iteration # 5 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 38.5 secs total energy = -425.36095444 Ry Harris-Foulkes estimate = -425.34973274 Ry estimated scf accuracy < 0.18495351 Ry iteration # 6 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 44.3 secs total energy = -425.37393422 Ry Harris-Foulkes estimate = -425.36466957 Ry estimated scf accuracy < 0.03931456 Ry iteration # 7 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 1.1 total cpu time spent up to now is 49.1 secs total energy = -425.38647039 Ry Harris-Foulkes estimate = -425.37538239 Ry estimated scf accuracy < 0.00918856 Ry iteration # 8 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.1 total cpu time spent up to now is 53.9 secs total energy = -425.39321556 Ry Harris-Foulkes estimate = -425.38694212 Ry estimated scf accuracy < 0.00409263 Ry iteration # 9 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.90E-06, avg # of iterations = 1.0 total cpu time spent up to now is 58.6 secs total energy = -425.39762838 Ry Harris-Foulkes estimate = -425.39333178 Ry estimated scf accuracy < 0.00104003 Ry iteration # 10 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-06, avg # of iterations = 1.6 total cpu time spent up to now is 63.6 secs total energy = -425.39968023 Ry Harris-Foulkes estimate = -425.39765391 Ry estimated scf accuracy < 0.00108559 Ry iteration # 11 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-06, avg # of iterations = 1.1 total cpu time spent up to now is 68.4 secs total energy = -425.40120835 Ry Harris-Foulkes estimate = -425.39970268 Ry estimated scf accuracy < 0.00009652 Ry iteration # 12 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 4.3 total cpu time spent up to now is 74.9 secs total energy = -425.40194660 Ry Harris-Foulkes estimate = -425.40122176 Ry estimated scf accuracy < 0.00034964 Ry iteration # 13 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 80.7 secs total energy = -425.40207220 Ry Harris-Foulkes estimate = -425.40195861 Ry estimated scf accuracy < 0.00179886 Ry iteration # 14 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 85.9 secs total energy = -425.40222914 Ry Harris-Foulkes estimate = -425.40207741 Ry estimated scf accuracy < 0.00076998 Ry iteration # 15 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 91.7 secs total energy = -425.40250610 Ry Harris-Foulkes estimate = -425.40224012 Ry estimated scf accuracy < 0.00002637 Ry iteration # 16 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 96.4 secs total energy = -425.40262723 Ry Harris-Foulkes estimate = -425.40250639 Ry estimated scf accuracy < 0.00005638 Ry iteration # 17 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 1.2 total cpu time spent up to now is 101.2 secs total energy = -425.40272879 Ry Harris-Foulkes estimate = -425.40262777 Ry estimated scf accuracy < 0.00001070 Ry iteration # 18 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.3 total cpu time spent up to now is 107.3 secs total energy = -425.40273983 Ry Harris-Foulkes estimate = -425.40273547 Ry estimated scf accuracy < 0.00046845 Ry iteration # 19 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.9 total cpu time spent up to now is 112.4 secs total energy = -425.40269619 Ry Harris-Foulkes estimate = -425.40274027 Ry estimated scf accuracy < 0.00067116 Ry iteration # 20 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 2.2 total cpu time spent up to now is 118.4 secs total energy = -425.40273448 Ry Harris-Foulkes estimate = -425.40270168 Ry estimated scf accuracy < 0.00008649 Ry iteration # 21 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.4 total cpu time spent up to now is 123.3 secs total energy = -425.40276533 Ry Harris-Foulkes estimate = -425.40273480 Ry estimated scf accuracy < 0.00003266 Ry iteration # 22 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 128.0 secs total energy = -425.40278262 Ry Harris-Foulkes estimate = -425.40276536 Ry estimated scf accuracy < 0.00003934 Ry iteration # 23 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 132.7 secs total energy = -425.40278899 Ry Harris-Foulkes estimate = -425.40278267 Ry estimated scf accuracy < 0.00006219 Ry iteration # 24 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 137.4 secs total energy = -425.40279261 Ry Harris-Foulkes estimate = -425.40278901 Ry estimated scf accuracy < 0.00004900 Ry iteration # 25 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.2 total cpu time spent up to now is 142.2 secs total energy = -425.40280056 Ry Harris-Foulkes estimate = -425.40279286 Ry estimated scf accuracy < 0.00001244 Ry iteration # 26 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 147.0 secs total energy = -425.40280551 Ry Harris-Foulkes estimate = -425.40280058 Ry estimated scf accuracy < 0.00000991 Ry iteration # 27 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 151.7 secs total energy = -425.40280826 Ry Harris-Foulkes estimate = -425.40280552 Ry estimated scf accuracy < 0.00000874 Ry iteration # 28 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 156.4 secs total energy = -425.40281060 Ry Harris-Foulkes estimate = -425.40280829 Ry estimated scf accuracy < 0.00000356 Ry iteration # 29 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 161.1 secs total energy = -425.40281262 Ry Harris-Foulkes estimate = -425.40281063 Ry estimated scf accuracy < 0.00000078 Ry iteration # 30 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 1.1 total cpu time spent up to now is 165.8 secs total energy = -425.40281373 Ry Harris-Foulkes estimate = -425.40281263 Ry estimated scf accuracy < 0.00000057 Ry iteration # 31 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.3 total cpu time spent up to now is 170.7 secs total energy = -425.40281455 Ry Harris-Foulkes estimate = -425.40281374 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-11, avg # of iterations = 4.1 total cpu time spent up to now is 177.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2805 PWs) bands (ev): -52.5261 -52.5261 -52.4670 -52.4670 -23.9178 -23.9178 -23.7673 -23.7673 -14.4604 -14.4604 -13.9901 -13.9901 -13.8924 -13.8924 -13.7811 -13.7811 11.0712 11.0712 14.1462 14.1462 14.7012 14.7012 14.8956 14.8956 15.4022 15.4022 18.0544 18.0544 18.1917 18.1917 18.4119 18.4119 19.0521 19.0521 19.0594 19.0594 19.0800 19.0800 19.5597 19.5597 20.0177 20.0177 20.2510 20.2510 20.2919 20.2919 20.9783 20.9783 21.4215 21.4215 23.9020 23.9020 24.4237 24.4237 24.7769 24.7769 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 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 0.1147 ( 2810 PWs) bands (ev): -52.5258 -52.5258 -52.4671 -52.4671 -23.9180 -23.9180 -23.7686 -23.7686 -14.4588 -14.4588 -14.0006 -14.0006 -13.8926 -13.8926 -13.7827 -13.7827 11.4636 11.4636 14.4349 14.4349 14.6827 14.6827 14.9443 14.9443 15.6694 15.6694 17.5591 17.5591 18.2806 18.2806 18.5302 18.5302 18.9799 18.9799 19.0308 19.0308 19.2432 19.2432 19.3082 19.3082 19.9511 19.9511 19.9867 19.9867 20.2525 20.2525 20.4440 20.4440 20.8685 20.8685 24.1207 24.1207 24.1950 24.1950 24.3130 24.3130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2295 ( 2816 PWs) bands (ev): -52.5253 -52.5253 -52.4672 -52.4672 -23.9184 -23.9184 -23.7708 -23.7708 -14.4558 -14.4558 -14.0176 -14.0176 -13.8930 -13.8930 -13.7853 -13.7853 12.5138 12.5138 13.8376 13.8376 15.1954 15.1954 15.2741 15.2741 16.3635 16.3635 16.9705 16.9705 17.9604 17.9604 18.2013 18.2013 18.5746 18.5746 18.8184 18.8184 19.2766 19.2766 19.5146 19.5146 19.6514 19.6514 19.9838 19.9838 20.0017 20.0017 20.4054 20.4054 20.5412 20.5412 22.5469 22.5469 23.1314 23.1314 23.6282 23.6282 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1240-0.0000 ( 2816 PWs) bands (ev): -52.5204 -52.5204 -52.4726 -52.4726 -23.9042 -23.9042 -23.7825 -23.7825 -14.4289 -14.4289 -14.0698 -14.0698 -13.8510 -13.8510 -13.7808 -13.7808 11.5300 11.5300 14.1200 14.1200 14.3902 14.3902 14.8426 14.8426 16.2171 16.2171 16.9299 16.9299 18.1982 18.1982 18.5110 18.5110 18.6596 18.6596 19.0108 19.0108 19.1059 19.1059 19.6705 19.6705 19.8243 19.8243 20.5100 20.5100 20.5499 20.5499 21.1233 21.1233 21.5272 21.5272 23.8128 23.8128 24.2498 24.2498 24.6855 24.6855 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 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1240 0.1147 ( 2822 PWs) bands (ev): -52.5201 -52.5201 -52.4726 -52.4726 -23.9046 -23.9046 -23.7837 -23.7837 -14.4290 -14.4290 -14.0787 -14.0787 -13.8522 -13.8522 -13.7807 -13.7807 11.9060 11.9060 14.2838 14.2838 14.5871 14.5871 15.0345 15.0345 16.2520 16.2520 16.8583 16.8583 18.2235 18.2235 18.3394 18.3394 18.7102 18.7102 18.8596 18.8596 19.1234 19.1234 19.4238 19.4238 19.7625 19.7625 20.1176 20.1176 20.4148 20.4148 20.6478 20.6478 21.4760 21.4760 23.5567 23.5567 24.1128 24.1128 24.2613 24.2613 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 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 0.1240 0.2295 ( 2822 PWs) bands (ev): -52.5197 -52.5197 -52.4727 -52.4727 -23.9052 -23.9052 -23.7857 -23.7857 -14.4289 -14.4289 -14.0932 -14.0932 -13.8540 -13.8540 -13.7808 -13.7808 12.8793 12.8793 13.9672 13.9672 15.3002 15.3002 15.4204 15.4204 16.3994 16.3994 16.8495 16.8495 17.3314 17.3314 18.1909 18.1909 18.6392 18.6392 18.7974 18.7974 18.9874 18.9874 19.2858 19.2858 19.4461 19.4461 19.9143 19.9143 20.1992 20.1992 20.4153 20.4153 21.4873 21.4873 22.4926 22.4926 22.9528 22.9528 23.3008 23.3008 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 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 0.2480-0.0000 ( 2850 PWs) bands (ev): -52.5055 -52.5055 -52.4872 -52.4872 -23.8680 -23.8680 -23.8215 -23.8215 -14.3385 -14.3385 -14.2069 -14.2069 -13.8090 -13.8090 -13.7867 -13.7867 12.7056 12.7056 13.8075 13.8075 14.3342 14.3342 14.8030 14.8030 16.0910 16.0910 16.4299 16.4299 18.1175 18.1175 18.2532 18.2532 18.4863 18.4863 18.6260 18.6260 19.2203 19.2203 19.3194 19.3194 19.7385 19.7385 20.5509 20.5509 20.7280 20.7280 22.2073 22.2073 22.5065 22.5065 23.0777 23.0777 23.7721 23.7721 23.9377 23.9377 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 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 0.2480 0.1147 ( 2832 PWs) bands (ev): -52.5053 -52.5053 -52.4871 -52.4871 -23.8686 -23.8686 -23.8224 -23.8224 -14.3423 -14.3423 -14.2140 -14.2140 -13.8086 -13.8086 -13.7851 -13.7851 13.0524 13.0524 14.1148 14.1148 14.4941 14.4941 14.9509 14.9509 16.1260 16.1260 16.4960 16.4960 17.8104 17.8104 18.0855 18.0855 18.5675 18.5675 18.6906 18.6906 19.0978 19.0978 19.4120 19.4120 19.7622 19.7622 20.1992 20.1992 20.5340 20.5340 21.1093 21.1093 22.6073 22.6073 23.1373 23.1373 23.4126 23.4126 23.8627 23.8627 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 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2480 0.2295 ( 2817 PWs) bands (ev): -52.5050 -52.5050 -52.4870 -52.4870 -23.8696 -23.8696 -23.8239 -23.8239 -14.3484 -14.3484 -14.2256 -14.2256 -13.8080 -13.8080 -13.7828 -13.7828 13.8414 13.8414 14.3992 14.3992 15.0515 15.0515 15.3741 15.3741 16.1628 16.1628 16.5164 16.5164 17.2519 17.2519 17.8117 17.8117 18.4845 18.4845 18.6799 18.6799 18.9740 18.9740 19.3101 19.3101 19.4615 19.4615 19.6713 19.6713 20.0520 20.0520 20.5600 20.5600 22.4877 22.4877 22.6896 22.6896 23.0710 23.0710 23.2955 23.2955 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 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 = 0.1111-0.0000-0.0000 ( 2819 PWs) bands (ev): -52.5196 -52.5196 -52.4607 -52.4607 -23.9321 -23.9321 -23.7839 -23.7839 -14.4475 -14.4475 -13.9958 -13.9958 -13.9698 -13.9698 -13.8482 -13.8482 11.4408 11.4408 14.4809 14.4809 15.0683 15.0683 15.2301 15.2301 15.4280 15.4280 17.8640 17.8640 18.0349 18.0349 18.1767 18.1767 18.7678 18.7678 19.0079 19.0079 19.1203 19.1203 19.5959 19.5959 19.9868 19.9868 20.2694 20.2694 20.3979 20.3979 20.5860 20.5860 21.0789 21.0789 24.1654 24.1654 24.4372 24.4372 24.6587 24.6587 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1147 ( 2812 PWs) bands (ev): -52.5193 -52.5193 -52.4608 -52.4608 -23.9321 -23.9321 -23.7849 -23.7849 -14.4453 -14.4453 -14.0056 -14.0056 -13.9694 -13.9694 -13.8493 -13.8493 11.8162 11.8162 14.7679 14.7679 15.0239 15.0239 15.2713 15.2713 15.6773 15.6773 17.4409 17.4409 17.9600 17.9600 18.0827 18.0827 18.6718 18.6718 18.8280 18.8280 19.1505 19.1505 19.4639 19.4639 19.9233 19.9233 20.2445 20.2445 20.3967 20.3967 20.5686 20.5686 20.7738 20.7738 23.4202 23.4202 24.1677 24.1677 24.2993 24.2993 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2295 ( 2819 PWs) bands (ev): -52.5189 -52.5189 -52.4609 -52.4609 -23.9322 -23.9322 -23.7868 -23.7868 -14.4417 -14.4417 -14.0209 -14.0209 -13.9695 -13.9695 -13.8512 -13.8512 12.8355 12.8355 14.1772 14.1772 15.4662 15.4662 15.6424 15.6424 16.3316 16.3316 16.7833 16.7833 17.4940 17.4940 17.7293 17.7293 18.1098 18.1098 18.6907 18.6907 19.0291 19.0291 19.3520 19.3520 19.9051 19.9051 20.2142 20.2142 20.5818 20.5818 20.6770 20.6770 20.8528 20.8528 22.6402 22.6402 23.3344 23.3344 23.8923 23.8923 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1240-0.0000 ( 2832 PWs) bands (ev): -52.5139 -52.5139 -52.4663 -52.4663 -23.9186 -23.9186 -23.7987 -23.7987 -14.4183 -14.4183 -14.0840 -14.0840 -13.9184 -13.9184 -13.8455 -13.8455 11.8850 11.8850 14.4734 14.4734 14.6583 14.6583 15.2300 15.2300 16.3708 16.3708 16.9044 16.9044 17.8648 17.8648 18.1240 18.1240 18.5621 18.5621 18.7953 18.7953 19.1366 19.1366 19.5408 19.5408 19.8601 19.8601 20.5060 20.5060 20.6646 20.6646 20.7629 20.7629 21.5041 21.5041 23.7708 23.7708 24.1144 24.1144 24.4332 24.4332 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 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 = 0.1111 0.1240 0.1147 ( 2822 PWs) bands (ev): -52.5137 -52.5137 -52.4663 -52.4663 -23.9187 -23.9187 -23.7997 -23.7997 -14.4179 -14.4179 -14.0913 -14.0913 -13.9202 -13.9202 -13.8446 -13.8446 12.2409 12.2409 14.6198 14.6198 14.8776 14.8776 15.4103 15.4103 16.2648 16.2648 16.8323 16.8323 17.8395 17.8395 18.0697 18.0697 18.3153 18.3153 18.7989 18.7989 19.1118 19.1118 19.3509 19.3509 19.9030 19.9030 20.1392 20.1392 20.4440 20.4440 20.6505 20.6505 21.4884 21.4884 23.1491 23.1491 23.8507 23.8507 24.4940 24.4940 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 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 = 0.1111 0.1240 0.2295 ( 2815 PWs) bands (ev): -52.5133 -52.5133 -52.4664 -52.4664 -23.9190 -23.9190 -23.8013 -23.8013 -14.4173 -14.4173 -14.1034 -14.1034 -13.9226 -13.9226 -13.8435 -13.8435 13.1802 13.1802 14.2951 14.2951 15.6128 15.6128 15.7852 15.7852 16.2476 16.2476 16.7529 16.7529 17.1565 17.1565 17.6417 17.6417 18.1312 18.1312 18.7282 18.7282 18.9159 18.9159 19.2203 19.2203 19.5588 19.5588 19.9704 19.9704 20.4699 20.4699 20.9160 20.9160 21.5623 21.5623 22.4660 22.4660 23.1990 23.1990 23.6448 23.6448 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 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 = 0.1111 0.2480-0.0000 ( 2827 PWs) bands (ev): -52.4991 -52.4991 -52.4809 -52.4809 -23.8826 -23.8826 -23.8368 -23.8368 -14.3344 -14.3344 -14.2117 -14.2117 -13.8772 -13.8772 -13.8507 -13.8507 13.0380 13.0380 14.1640 14.1640 14.6266 14.6266 15.1602 15.1602 16.1919 16.1919 16.6452 16.6452 17.7168 17.7168 17.9101 17.9101 18.3280 18.3280 18.5783 18.5783 19.0062 19.0062 19.4552 19.4552 19.5649 19.5649 20.3719 20.3719 21.0258 21.0258 21.3509 21.3509 22.4119 22.4119 23.1006 23.1006 23.8132 23.8132 23.9480 23.9481 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 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 = 0.1111 0.2480 0.1147 ( 2830 PWs) bands (ev): -52.4989 -52.4989 -52.4808 -52.4808 -23.8831 -23.8831 -23.8376 -23.8376 -14.3379 -14.3379 -14.2183 -14.2183 -13.8764 -13.8764 -13.8484 -13.8484 13.3555 13.3555 14.4437 14.4437 14.7794 14.7794 15.2689 15.2689 16.2070 16.2070 16.6578 16.6578 17.5013 17.5013 17.8625 17.8625 18.2592 18.2592 18.6015 18.6015 19.0226 19.0226 19.3701 19.3701 19.7095 19.7095 20.2090 20.2090 20.4791 20.4791 20.7085 20.7085 22.4498 22.4498 23.1276 23.1276 23.4446 23.4446 24.1234 24.1234 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 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 = 0.1111 0.2480 0.2295 ( 2827 PWs) bands (ev): -52.4987 -52.4987 -52.4808 -52.4808 -23.8838 -23.8838 -23.8388 -23.8388 -14.3436 -14.3436 -14.2290 -14.2290 -13.8749 -13.8749 -13.8451 -13.8451 14.1016 14.1016 14.6876 14.6876 15.3227 15.3227 15.5949 15.5949 16.2298 16.2298 16.5282 16.5282 17.1308 17.1308 17.6769 17.6769 18.1140 18.1140 18.3240 18.3240 18.6953 18.6953 18.9619 18.9619 19.6712 19.6712 19.9842 19.9842 20.2546 20.2546 20.6168 20.6168 22.5118 22.5118 23.0090 23.0090 23.1997 23.1997 23.6520 23.6520 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 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 = 0.2222-0.0000-0.0000 ( 2814 PWs) bands (ev): -52.5032 -52.5032 -52.4447 -52.4447 -23.9689 -23.9689 -23.8266 -23.8266 -14.4160 -14.4160 -14.1603 -14.1603 -14.1113 -14.1113 -13.9062 -13.9062 12.4577 12.4577 15.2700 15.2700 15.4662 15.4662 15.9374 15.9374 16.0381 16.0381 17.2125 17.2125 17.4679 17.4679 17.7486 17.7486 18.3877 18.3877 18.7430 18.7430 19.0097 19.0097 19.0901 19.0901 19.5386 19.5386 20.1006 20.1006 20.9383 20.9383 21.4121 21.4121 21.4879 21.4879 23.4715 23.4715 24.1235 24.1235 24.4602 24.4602 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 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 = 0.2222-0.0000 0.1147 ( 2808 PWs) bands (ev): -52.5030 -52.5030 -52.4448 -52.4448 -23.9685 -23.9685 -23.8272 -23.8272 -14.4128 -14.4128 -14.1596 -14.1596 -14.1141 -14.1141 -13.9102 -13.9102 12.7605 12.7605 15.3381 15.3381 15.6402 15.6402 15.7976 15.7976 16.1451 16.1451 16.9488 16.9488 17.3866 17.3866 17.5006 17.5006 18.0804 18.0804 18.4401 18.4401 18.9073 18.9073 19.2494 19.2494 19.9179 19.9179 20.3961 20.3961 20.7798 20.7798 21.3968 21.3968 21.5165 21.5165 22.8478 22.8478 24.0346 24.0346 24.4788 24.4788 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 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 = 0.2222-0.0000 0.2295 ( 2817 PWs) bands (ev): -52.5027 -52.5027 -52.4449 -52.4449 -23.9678 -23.9678 -23.8283 -23.8283 -14.4075 -14.4075 -14.1582 -14.1582 -14.1190 -14.1190 -13.9169 -13.9169 13.6187 13.6187 14.8941 14.8941 15.6546 15.6546 16.0940 16.0940 16.2738 16.2738 16.4817 16.4817 17.0516 17.0516 17.2350 17.2350 17.5293 17.5293 18.4528 18.4528 18.9060 18.9060 19.1283 19.1283 19.8589 19.8589 20.5967 20.5967 21.3452 21.3452 21.5755 21.5755 21.8471 21.8471 22.9830 22.9830 23.6793 23.6793 23.8391 23.8391 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1240-0.0000 ( 2809 PWs) bands (ev): -52.4975 -52.4975 -52.4503 -52.4503 -23.9556 -23.9556 -23.8404 -23.8404 -14.3986 -14.3986 -14.1922 -14.1922 -14.0839 -14.0839 -13.9200 -13.9200 12.8407 12.8407 15.2550 15.2550 15.3887 15.3887 16.1394 16.1394 16.4710 16.4710 16.8221 16.8221 17.3449 17.3449 17.4272 17.4272 17.9608 17.9608 18.4201 18.4201 18.8733 18.8733 19.3628 19.3628 20.0070 20.0070 20.0344 20.0344 20.8633 20.8633 21.4626 21.4626 21.7393 21.7393 23.4678 23.4678 23.6890 23.6890 23.9145 23.9145 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 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 = 0.2222 0.1240 0.1147 ( 2820 PWs) bands (ev): -52.4974 -52.4974 -52.4503 -52.4503 -23.9554 -23.9554 -23.8410 -23.8410 -14.3978 -14.3978 -14.1939 -14.1939 -14.0845 -14.0845 -13.9213 -13.9213 13.1059 13.1059 15.3717 15.3717 15.4744 15.4744 15.9706 15.9706 16.3276 16.3276 16.8260 16.8260 17.2656 17.2656 17.3975 17.3975 18.0395 18.0395 18.3921 18.3921 18.7710 18.7710 19.0915 19.0915 19.8467 19.8467 20.4205 20.4205 20.7649 20.7649 21.4370 21.4370 21.7934 21.7934 22.7672 22.7672 23.6986 23.6986 24.2268 24.2268 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 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 = 0.2222 0.1240 0.2295 ( 2826 PWs) bands (ev): -52.4972 -52.4972 -52.4504 -52.4504 -23.9549 -23.9549 -23.8419 -23.8419 -14.3963 -14.3963 -14.1968 -14.1968 -14.0851 -14.0851 -13.9235 -13.9235 13.8475 13.8475 14.9328 14.9328 15.7868 15.7868 15.9335 15.9335 16.3871 16.3871 16.5292 16.5292 17.0167 17.0167 17.1817 17.1817 17.9071 17.9071 18.3351 18.3351 18.6069 18.6069 18.9993 18.9993 19.9125 19.9125 20.2087 20.2087 21.3354 21.3354 21.7666 21.7666 22.0185 22.0185 22.6137 22.6137 23.6281 23.6281 24.1420 24.1420 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2480-0.0000 ( 2817 PWs) bands (ev): -52.4829 -52.4829 -52.4649 -52.4649 -23.9206 -23.9206 -23.8765 -23.8765 -14.3460 -14.3460 -14.2654 -14.2654 -14.0244 -14.0244 -13.9607 -13.9607 13.8681 13.8681 15.0465 15.0465 15.3396 15.3396 15.8806 15.8806 16.5705 16.5705 16.7916 16.7916 17.2052 17.2052 17.4281 17.4281 17.7251 17.7251 18.1873 18.1873 18.5247 18.5247 19.1797 19.1797 19.9686 19.9686 20.1369 20.1369 20.9131 20.9131 21.3204 21.3204 22.3089 22.3089 23.0678 23.0678 23.5588 23.5588 23.8562 23.8562 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 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2480 0.1147 ( 2813 PWs) bands (ev): -52.4828 -52.4828 -52.4648 -52.4648 -23.9206 -23.9206 -23.8769 -23.8769 -14.3489 -14.3489 -14.2696 -14.2696 -14.0216 -14.0216 -13.9583 -13.9583 14.0375 14.0375 15.1342 15.1342 15.3847 15.3847 15.6758 15.6758 16.6003 16.6003 16.8243 16.8243 17.2153 17.2153 17.4832 17.4832 17.7972 17.7972 18.1236 18.1236 18.6363 18.6363 19.1751 19.1751 19.7277 19.7277 20.1229 20.1229 20.6442 20.6442 21.1871 21.1871 22.3535 22.3535 23.0852 23.0852 23.4918 23.4918 24.0887 24.0887 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 1.0000 1.0000 1.0000 1.0000 0.7037 0.7037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2480 0.2295 ( 2820 PWs) bands (ev): -52.4827 -52.4827 -52.4648 -52.4648 -23.9206 -23.9206 -23.8774 -23.8774 -14.3533 -14.3533 -14.2764 -14.2764 -14.0172 -14.0172 -13.9548 -13.9548 14.4948 14.4948 15.1301 15.1301 15.3889 15.3889 15.6323 15.6323 16.5253 16.5253 16.9086 16.9086 17.0868 17.0868 17.3651 17.3651 17.6864 17.6864 18.1102 18.1102 18.6349 18.6349 18.9800 18.9800 19.5258 19.5258 20.3820 20.3820 20.7839 20.7839 21.1975 21.1975 22.8432 22.8432 23.2338 23.2338 23.6942 23.6942 23.9230 23.9230 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 1.0000 1.0000 1.0000 1.0000 0.5251 0.5251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2832 PWs) bands (ev): -52.4844 -52.4844 -52.4265 -52.4265 -24.0123 -24.0123 -23.8767 -23.8767 -14.4119 -14.4119 -14.3325 -14.3325 -14.3165 -14.3165 -13.8870 -13.8870 13.8700 13.8700 15.4197 15.4197 16.0482 16.0482 16.4496 16.4496 16.5070 16.5070 16.6893 16.6893 16.7308 16.7308 17.4218 17.4218 18.0315 18.0315 18.4321 18.4321 18.5751 18.5751 18.8993 18.8993 20.0157 20.0157 20.3486 20.3486 20.8486 20.8486 22.2177 22.2177 22.8801 22.8801 23.7141 23.7141 24.0281 24.0281 24.2790 24.2790 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 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 = 0.3333-0.0000 0.1147 ( 2816 PWs) bands (ev): -52.4843 -52.4843 -52.4266 -52.4266 -24.0114 -24.0114 -23.8768 -23.8768 -14.4097 -14.4097 -14.3285 -14.3285 -14.3158 -14.3158 -13.8907 -13.8907 13.9732 13.9732 15.4129 15.4129 15.5854 15.5854 15.9988 15.9988 16.1820 16.1820 16.5631 16.5631 17.2560 17.2560 17.6212 17.6212 17.8445 17.8445 18.2506 18.2506 18.8717 18.8717 19.3439 19.3439 19.7673 19.7673 20.3690 20.3690 21.3955 21.3955 22.3454 22.3454 22.8176 22.8176 23.6841 23.6841 23.8593 23.8593 24.6328 24.6328 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2295 ( 2818 PWs) bands (ev): -52.4842 -52.4842 -52.4267 -52.4267 -24.0099 -24.0099 -23.8770 -23.8770 -14.4064 -14.4064 -14.3212 -14.3212 -14.3153 -14.3153 -13.8971 -13.8971 14.3625 14.3625 15.1689 15.1689 15.2245 15.2245 15.4791 15.4791 15.7118 15.7118 16.2536 16.2536 17.4411 17.4411 17.6327 17.6327 18.0022 18.0022 18.4715 18.4715 19.0392 19.0392 19.4094 19.4094 19.9478 19.9478 20.3170 20.3170 22.3133 22.3133 22.8075 22.8075 23.4313 23.4313 23.5466 23.5466 23.8902 23.8902 24.4473 24.4473 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1240-0.0000 ( 2819 PWs) bands (ev): -52.4789 -52.4789 -52.4321 -52.4321 -23.9993 -23.9993 -23.8896 -23.8896 -14.4313 -14.4313 -14.3683 -14.3683 -14.2308 -14.2308 -13.9143 -13.9143 14.0923 14.0923 15.6714 15.6714 16.1340 16.1340 16.2450 16.2450 16.4323 16.4323 16.6560 16.6560 16.8268 16.8268 17.4107 17.4107 17.8075 17.8075 18.1732 18.1732 18.6238 18.6238 19.0136 19.0136 19.9682 19.9682 20.2892 20.2892 20.7805 20.7805 22.3552 22.3552 22.7002 22.7002 23.3789 23.3789 23.9807 23.9807 24.2381 24.2381 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 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 = 0.3333 0.1240 0.1147 ( 2815 PWs) bands (ev): -52.4788 -52.4788 -52.4321 -52.4321 -23.9985 -23.9985 -23.8896 -23.8896 -14.4311 -14.4311 -14.3668 -14.3668 -14.2271 -14.2271 -13.9163 -13.9163 14.0964 14.0964 15.3447 15.3447 15.6907 15.6907 16.1729 16.1729 16.3558 16.3558 16.4956 16.4956 17.0307 17.0307 17.3014 17.3014 18.1149 18.1149 18.3671 18.3671 18.6261 18.6261 19.2559 19.2559 19.8692 19.8692 20.5983 20.5983 21.1933 21.1933 22.3223 22.3223 22.7287 22.7287 23.3952 23.3952 23.9745 23.9745 24.3445 24.3445 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 1.0000 1.0000 0.6000 0.6000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1240 0.2295 ( 2822 PWs) bands (ev): -52.4788 -52.4788 -52.4322 -52.4322 -23.9972 -23.9972 -23.8896 -23.8896 -14.4307 -14.4307 -14.3646 -14.3646 -14.2210 -14.2210 -13.9197 -13.9197 14.2789 14.2789 14.8077 14.8077 15.3446 15.3446 15.6719 15.6719 16.1362 16.1362 16.5428 16.5428 16.9898 16.9898 17.3376 17.3376 18.1054 18.1054 18.6997 18.6997 18.9485 18.9485 19.3515 19.3515 20.3424 20.3424 20.6551 20.6551 22.1583 22.1583 22.4966 22.4966 22.9984 22.9984 23.5979 23.5979 24.0950 24.0950 24.5091 24.5091 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2480-0.0000 ( 2831 PWs) bands (ev): -52.4645 -52.4645 -52.4466 -52.4466 -23.9653 -23.9653 -23.9234 -23.9234 -14.4351 -14.4351 -14.4047 -14.4047 -14.1076 -14.1076 -13.9924 -13.9924 14.7196 14.7196 15.5663 15.5663 15.9651 15.9651 16.1527 16.1527 16.5322 16.5322 16.7948 16.7948 16.9293 16.9293 17.4244 17.4244 17.8181 17.8181 18.0247 18.0247 18.3933 18.3933 18.6945 18.6945 20.0061 20.0061 20.1007 20.1007 20.8374 20.8374 21.8230 21.8230 22.8116 22.8116 23.1275 23.1275 23.8077 23.8077 24.2694 24.2694 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 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 = 0.3333 0.2480 0.1147 ( 2821 PWs) bands (ev): -52.4645 -52.4645 -52.4466 -52.4466 -23.9648 -23.9648 -23.9232 -23.9232 -14.4361 -14.4361 -14.4053 -14.4053 -14.1036 -14.1036 -13.9908 -13.9908 14.5492 14.5492 15.2803 15.2803 15.4527 15.4527 15.8143 15.8143 16.5537 16.5537 16.7835 16.7835 17.1832 17.1832 17.3583 17.3583 17.8918 17.8918 18.4831 18.4831 18.7084 18.7084 19.1536 19.1536 19.9259 19.9259 20.4128 20.4128 21.0281 21.0281 21.8578 21.8578 22.8584 22.8584 23.3709 23.3709 23.8050 23.8050 24.2616 24.2616 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 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 = 0.3333 0.2480 0.2295 ( 2837 PWs) bands (ev): -52.4644 -52.4644 -52.4467 -52.4467 -23.9639 -23.9639 -23.9229 -23.9229 -14.4376 -14.4376 -14.4064 -14.4064 -14.0973 -14.0973 -13.9885 -13.9885 14.4661 14.4661 14.7975 14.7975 15.1211 15.1211 15.3449 15.3449 16.3541 16.3541 16.6210 16.6210 16.9928 16.9928 17.2367 17.2367 18.5177 18.5177 18.9598 18.9598 19.3364 19.3364 19.6866 19.6866 20.2235 20.2235 20.8759 20.8759 21.3138 21.3138 22.0210 22.0210 23.3498 23.3498 23.5932 23.5932 24.0607 24.0607 24.2133 24.2133 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 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 2810 PWs) bands (ev): -52.4721 -52.4721 -52.4146 -52.4146 -24.0414 -24.0414 -23.9102 -23.9102 -14.5128 -14.5128 -14.4495 -14.4495 -14.3349 -14.3349 -13.8686 -13.8686 15.2257 15.2257 15.4932 15.4932 15.9748 15.9748 16.0407 16.0407 16.3784 16.3784 16.5309 16.5309 16.6455 16.6455 17.2223 17.2223 17.7254 17.7254 18.3109 18.3109 18.5867 18.5867 19.4762 19.4762 20.0974 20.0974 20.3729 20.3729 20.9637 20.9637 22.4275 22.4275 23.5384 23.5384 23.8204 23.8204 24.1302 24.1302 25.2773 25.2773 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 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 = 0.4444-0.0000 0.1147 ( 2828 PWs) bands (ev): -52.4721 -52.4721 -52.4147 -52.4147 -24.0403 -24.0403 -23.9101 -23.9101 -14.5111 -14.5111 -14.4479 -14.4479 -14.3288 -14.3288 -13.8715 -13.8715 14.9910 14.9910 15.3554 15.3554 15.4741 15.4741 15.6523 15.6523 15.7500 15.7500 15.9623 15.9623 17.5985 17.5985 17.7467 17.7467 18.0291 18.0291 18.1087 18.1087 19.2089 19.2089 19.3610 19.3610 20.1787 20.1787 20.3037 20.3037 22.0250 22.0250 22.6601 22.6601 23.5982 23.5982 23.8791 23.8791 24.4656 24.4656 25.4030 25.4030 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2295 ( 2823 PWs) bands (ev): -52.4721 -52.4721 -52.4147 -52.4147 -24.0382 -24.0382 -23.9097 -23.9097 -14.5081 -14.5081 -14.4452 -14.4452 -14.3185 -14.3185 -13.8763 -13.8763 14.7106 14.7106 14.8619 14.8619 15.0083 15.0083 15.1454 15.1454 15.3723 15.3723 15.8066 15.8066 17.4696 17.4696 18.1337 18.1337 18.5266 18.5266 18.7833 18.7833 19.2398 19.2398 19.8489 19.8489 20.1686 20.1686 20.4917 20.4917 22.8665 22.8665 23.2759 23.2759 23.6262 23.6262 24.6631 24.6631 25.1987 25.1987 25.4073 25.4073 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1240-0.0000 ( 2826 PWs) bands (ev): -52.4667 -52.4667 -52.4201 -52.4201 -24.0286 -24.0286 -23.9225 -23.9225 -14.5250 -14.5250 -14.4821 -14.4821 -14.2543 -14.2543 -13.8989 -13.8989 15.1860 15.1860 15.4617 15.4617 15.9568 15.9568 16.0668 16.0668 16.2805 16.2805 16.6058 16.6058 16.9487 16.9487 17.2310 17.2310 17.8798 17.8798 18.4129 18.4129 18.5478 18.5478 19.2895 19.2895 19.8132 19.8132 20.4531 20.4531 20.7440 20.7440 22.6900 22.6900 23.1126 23.1126 23.4817 23.4817 24.0922 24.0922 24.6870 24.6870 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 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 = 0.4444 0.1240 0.1147 ( 2824 PWs) bands (ev): -52.4667 -52.4667 -52.4202 -52.4202 -24.0275 -24.0275 -23.9222 -23.9222 -14.5240 -14.5240 -14.4800 -14.4800 -14.2489 -14.2489 -13.9003 -13.9003 14.7179 14.7179 14.9873 14.9873 15.5632 15.5632 15.8942 15.8942 16.2691 16.2691 16.5926 16.5926 16.8631 16.8631 17.0881 17.0881 17.9774 17.9774 18.8153 18.8153 19.0946 19.0946 19.6478 19.6478 20.0881 20.0881 20.7637 20.7637 21.5988 21.5988 22.6858 22.6858 23.3597 23.3597 23.7445 23.7445 24.3162 24.3162 24.5863 24.5863 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1240 0.2295 ( 2825 PWs) bands (ev): -52.4667 -52.4667 -52.4203 -52.4203 -24.0257 -24.0257 -23.9217 -23.9217 -14.5223 -14.5223 -14.4767 -14.4767 -14.2399 -14.2399 -13.9027 -13.9027 14.3614 14.3614 14.4977 14.4977 14.9451 14.9451 15.1841 15.1841 16.2518 16.2518 16.6499 16.6499 16.8385 16.8385 17.0872 17.0872 18.1489 18.1489 19.1044 19.1044 19.5443 19.5443 20.3174 20.3174 20.9955 20.9955 21.2339 21.2339 22.4933 22.4933 22.8786 22.8786 23.5698 23.5698 24.3815 24.3815 24.6033 24.6033 25.1443 25.1443 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 0.0707 0.0707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2480-0.0000 ( 2815 PWs) bands (ev): -52.4524 -52.4524 -52.4346 -52.4346 -23.9953 -23.9953 -23.9547 -23.9547 -14.5333 -14.5333 -14.5156 -14.5156 -14.1157 -14.1157 -13.9862 -13.9862 15.2298 15.2298 15.3575 15.3575 15.6979 15.6979 15.8886 15.8886 16.7131 16.7131 16.9744 16.9744 17.2929 17.2929 17.4046 17.4046 17.7442 17.7442 18.2000 18.2000 18.7646 18.7646 19.0238 19.0238 19.7632 19.7632 20.0829 20.0829 20.7326 20.7326 21.7649 21.7649 23.0597 23.0597 23.1417 23.1417 24.3559 24.3559 25.4335 25.4335 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 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 = 0.4444 0.2480 0.1147 ( 2827 PWs) bands (ev): -52.4524 -52.4524 -52.4347 -52.4347 -23.9945 -23.9945 -23.9543 -23.9543 -14.5329 -14.5329 -14.5146 -14.5146 -14.1114 -14.1114 -13.9846 -13.9846 14.7471 14.7471 14.9712 14.9712 15.2932 15.2932 15.6228 15.6228 16.4734 16.4734 16.5886 16.5886 17.0472 17.0472 17.3455 17.3455 17.9806 17.9806 19.1051 19.1051 19.3540 19.3540 19.8001 19.8001 20.2134 20.2134 20.7587 20.7587 21.2155 21.2155 22.0283 22.0283 22.9946 22.9946 23.3434 23.3434 24.3710 24.3710 25.1123 25.1123 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 1.0000 1.0000 0.2270 0.2270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2480 0.2295 ( 2843 PWs) bands (ev): -52.4525 -52.4525 -52.4348 -52.4348 -23.9931 -23.9931 -23.9534 -23.9534 -14.5320 -14.5320 -14.5128 -14.5128 -14.1046 -14.1046 -13.9820 -13.9820 14.3386 14.3386 14.4326 14.4326 14.8381 14.8381 15.0156 15.0156 16.2363 16.2363 16.4079 16.4079 16.7115 16.7115 16.9448 16.9448 18.9325 18.9325 19.9701 19.9701 20.3272 20.3272 20.7416 20.7416 21.0603 21.0603 21.6048 21.6048 21.8818 21.8818 22.3504 22.3504 23.2265 23.2265 23.5876 23.5876 24.6141 24.6141 24.8849 24.8849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 21.1989 ev ! total energy = -425.40281550 Ry Harris-Foulkes estimate = -425.40281456 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -0.74473155 Ry hartree contribution = 39.63340833 Ry xc contribution = -127.36553338 Ry ewald contribution = -336.92576125 Ry smearing contrib. (-TS) = -0.00019764 Ry convergence has been achieved in 32 iterations Writing output data file IrW.save init_run : 3.07s CPU 3.26s WALL ( 1 calls) electrons : 171.82s CPU 173.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.67s CPU 2.78s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 139.89s CPU 140.79s WALL ( 33 calls) sum_band : 27.34s CPU 27.53s WALL ( 33 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 33 calls) v_h : 0.01s CPU 0.01s WALL ( 33 calls) v_xc : 0.12s CPU 0.13s WALL ( 33 calls) newd : 4.37s CPU 4.38s WALL ( 33 calls) mix_rho : 0.11s CPU 0.12s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.28s WALL ( 3015 calls) cegterg : 133.19s CPU 134.01s WALL ( 1485 calls) Called by sum_band: sum_band:bec : 2.79s CPU 3.24s WALL ( 1485 calls) addusdens : 1.69s CPU 1.69s WALL ( 33 calls) Called by *egterg: h_psi : 96.82s CPU 98.73s WALL ( 3985 calls) s_psi : 9.27s CPU 9.23s WALL ( 3985 calls) g_psi : 0.12s CPU 0.15s WALL ( 2455 calls) cdiaghg : 17.12s CPU 17.69s WALL ( 3895 calls) cegterg:over : 3.64s CPU 3.16s WALL ( 2455 calls) cegterg:upda : 0.73s CPU 0.81s WALL ( 2455 calls) cegterg:last : 0.51s CPU 0.58s WALL ( 1485 calls) Called by h_psi: h_psi:vloc : 87.48s CPU 88.90s WALL ( 3985 calls) h_psi:vnl : 9.29s CPU 9.72s WALL ( 3985 calls) add_vuspsi : 4.67s CPU 5.71s WALL ( 3985 calls) General routines calbec : 6.47s CPU 5.46s WALL ( 5470 calls) fft : 0.43s CPU 0.50s WALL ( 1017 calls) ffts : 0.09s CPU 0.05s WALL ( 264 calls) fftw : 105.44s CPU 105.04s WALL ( 904904 calls) interpolate : 0.15s CPU 0.14s WALL ( 264 calls) Parallel routines fft_scatter : 81.40s CPU 70.21s WALL ( 906185 calls) PWSCF : 2m58.70s CPU 3m 1.84s WALL This run was terminated on: 15:14:11 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=