Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:29 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 26 7 3304 519 85 Max 90 27 8 3306 543 90 Sum 3205 955 283 118981 19195 3143 bravais-lattice index = 14 lattice parameter (alat) = 8.4584 a.u. unit-cell volume = 427.9053 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 8.458387 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Ni 10.00 58.69340 Ni( 1.00) Al 3.00 26.98150 Al( 1.00) V 13.00 50.94150 V( 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: 118981 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 142, 44) NL pseudopotentials 0.15 Mb ( 71, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3305) G-vector shells 0.01 Mb ( 719) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 142, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.99633, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 8.0 secs total energy = -349.70713050 Ry Harris-Foulkes estimate = -351.91104695 Ry estimated scf accuracy < 2.53687345 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-03, avg # of iterations = 4.5 total cpu time spent up to now is 13.8 secs total energy = -346.73541704 Ry Harris-Foulkes estimate = -365.98377240 Ry estimated scf accuracy < 117.75357738 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-03, avg # of iterations = 4.8 total cpu time spent up to now is 19.7 secs total energy = -351.67513969 Ry Harris-Foulkes estimate = -351.72146788 Ry estimated scf accuracy < 0.80459912 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 1.5 total cpu time spent up to now is 22.8 secs total energy = -351.68848247 Ry Harris-Foulkes estimate = -351.69597851 Ry estimated scf accuracy < 0.16174303 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 2.2 total cpu time spent up to now is 26.0 secs total energy = -351.69919449 Ry Harris-Foulkes estimate = -351.70228439 Ry estimated scf accuracy < 0.04524883 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -351.69896978 Ry Harris-Foulkes estimate = -351.70651774 Ry estimated scf accuracy < 0.08155081 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.5 total cpu time spent up to now is 32.6 secs total energy = -351.70234636 Ry Harris-Foulkes estimate = -351.70240463 Ry estimated scf accuracy < 0.00144991 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 5.0 total cpu time spent up to now is 37.7 secs total energy = -351.70910902 Ry Harris-Foulkes estimate = -351.70918977 Ry estimated scf accuracy < 0.00179204 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 40.6 secs total energy = -351.70911765 Ry Harris-Foulkes estimate = -351.70913570 Ry estimated scf accuracy < 0.00054869 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 1.0 total cpu time spent up to now is 43.5 secs total energy = -351.70910365 Ry Harris-Foulkes estimate = -351.70912111 Ry estimated scf accuracy < 0.00040812 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 46.4 secs total energy = -351.70910564 Ry Harris-Foulkes estimate = -351.70910831 Ry estimated scf accuracy < 0.00015074 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 1.2 total cpu time spent up to now is 49.4 secs total energy = -351.70910892 Ry Harris-Foulkes estimate = -351.70910715 Ry estimated scf accuracy < 0.00009701 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 52.3 secs total energy = -351.70911067 Ry Harris-Foulkes estimate = -351.70910946 Ry estimated scf accuracy < 0.00012055 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 55.2 secs total energy = -351.70908581 Ry Harris-Foulkes estimate = -351.70911101 Ry estimated scf accuracy < 0.00013358 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 4.3 total cpu time spent up to now is 58.9 secs total energy = -351.70911499 Ry Harris-Foulkes estimate = -351.70911854 Ry estimated scf accuracy < 0.00022837 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 61.8 secs total energy = -351.70910325 Ry Harris-Foulkes estimate = -351.70911570 Ry estimated scf accuracy < 0.00016964 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs total energy = -351.70910566 Ry Harris-Foulkes estimate = -351.70910677 Ry estimated scf accuracy < 0.00002513 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 3.2 total cpu time spent up to now is 68.2 secs total energy = -351.70910695 Ry Harris-Foulkes estimate = -351.70910666 Ry estimated scf accuracy < 0.00000498 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.2 total cpu time spent up to now is 71.6 secs total energy = -351.70910713 Ry Harris-Foulkes estimate = -351.70910735 Ry estimated scf accuracy < 0.00000926 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 74.5 secs total energy = -351.70910697 Ry Harris-Foulkes estimate = -351.70910717 Ry estimated scf accuracy < 0.00000581 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 77.4 secs total energy = -351.70910676 Ry Harris-Foulkes estimate = -351.70910701 Ry estimated scf accuracy < 0.00000313 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-09, avg # of iterations = 1.8 total cpu time spent up to now is 80.5 secs total energy = -351.70910686 Ry Harris-Foulkes estimate = -351.70910686 Ry estimated scf accuracy < 0.00000025 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-10, avg # of iterations = 4.9 total cpu time spent up to now is 84.5 secs total energy = -351.70910690 Ry Harris-Foulkes estimate = -351.70910690 Ry estimated scf accuracy < 0.00000010 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 1.8 total cpu time spent up to now is 87.6 secs total energy = -351.70910691 Ry Harris-Foulkes estimate = -351.70910690 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 90.5 secs total energy = -351.70910691 Ry Harris-Foulkes estimate = -351.70910691 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 93.4 secs total energy = -351.70910691 Ry Harris-Foulkes estimate = -351.70910691 Ry estimated scf accuracy < 0.00000012 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 96.4 secs total energy = -351.70910691 Ry Harris-Foulkes estimate = -351.70910691 Ry estimated scf accuracy < 0.00000011 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 99.3 secs total energy = -351.70910690 Ry Harris-Foulkes estimate = -351.70910691 Ry estimated scf accuracy < 0.00000009 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 102.2 secs total energy = -351.70910690 Ry Harris-Foulkes estimate = -351.70910690 Ry estimated scf accuracy < 0.00000006 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 1.0 total cpu time spent up to now is 105.1 secs total energy = -351.70910690 Ry Harris-Foulkes estimate = -351.70910690 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-11, avg # of iterations = 1.6 total cpu time spent up to now is 108.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -55.1761 -55.1761 -29.5214 -29.5214 -28.6874 -28.6874 -28.6874 -28.6874 1.4311 1.4311 7.1591 7.1591 7.1591 7.1591 7.1900 7.1900 7.1900 7.1900 7.2455 7.2455 8.1617 8.1617 8.1617 8.1617 8.2310 8.2310 8.9571 8.9571 8.9571 8.9571 9.0376 9.0376 9.0376 9.0376 9.0930 9.0930 10.1886 10.1886 10.1886 10.1886 13.5518 13.5518 13.5518 13.5545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2397 PWs) bands (ev): -55.1761 -55.1761 -29.5216 -29.5216 -28.6878 -28.6878 -28.6875 -28.6875 1.6654 1.6654 7.0293 7.0293 7.0630 7.0630 7.1066 7.1066 7.3728 7.3728 7.4052 7.4052 8.1201 8.1201 8.1327 8.1327 8.1724 8.1724 8.6749 8.6749 8.7213 8.7213 8.7352 8.7352 9.2859 9.2859 9.3043 9.3043 10.1304 10.1304 10.1368 10.1368 12.3400 12.3400 13.4673 13.4674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2406 PWs) bands (ev): -55.1760 -55.1760 -29.5220 -29.5220 -28.6885 -28.6885 -28.6876 -28.6876 2.3464 2.3464 6.3474 6.3474 7.0499 7.0499 7.0985 7.0985 7.5963 7.5963 7.6186 7.6186 7.7571 7.7571 8.0208 8.0208 8.0705 8.0705 8.3821 8.3821 8.4915 8.4915 8.5059 8.5059 9.4889 9.4889 9.5046 9.5046 10.0898 10.0898 10.1024 10.1024 11.1521 11.1521 12.9902 12.9902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2407 PWs) bands (ev): -55.1760 -55.1760 -29.5223 -29.5223 -28.6891 -28.6891 -28.6877 -28.6877 3.3647 3.3647 5.0353 5.0353 7.0833 7.0833 7.1507 7.1507 7.6897 7.6897 7.7789 7.7789 7.8155 7.8155 7.9131 7.9131 8.0134 8.0134 8.1855 8.1855 8.3325 8.3325 8.3591 8.3591 9.5287 9.5287 9.5594 9.5594 10.1954 10.1954 10.1961 10.1961 10.4367 10.4367 12.7024 12.7024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2397 PWs) bands (ev): -55.1761 -55.1761 -29.5216 -29.5216 -28.6878 -28.6878 -28.6875 -28.6875 1.6654 1.6654 7.0293 7.0293 7.0630 7.0630 7.1066 7.1066 7.3728 7.3728 7.4052 7.4052 8.1201 8.1201 8.1327 8.1327 8.1724 8.1724 8.6749 8.6749 8.7213 8.7213 8.7352 8.7352 9.2859 9.2859 9.3043 9.3043 10.1304 10.1304 10.1368 10.1368 12.3400 12.3400 13.4674 13.4676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2413 PWs) bands (ev): -55.1761 -55.1761 -29.5216 -29.5216 -28.6878 -28.6878 -28.6876 -28.6876 1.7428 1.7428 6.7869 6.7869 7.2464 7.2464 7.2888 7.2888 7.3031 7.3031 7.3845 7.3845 7.9226 7.9226 8.1992 8.1992 8.2475 8.2475 8.6099 8.6099 8.8723 8.8723 8.9012 8.9012 8.9538 8.9538 9.3272 9.3272 10.0903 10.0903 10.1085 10.1085 12.5731 12.5731 12.7829 12.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2413 PWs) bands (ev): -55.1760 -55.1760 -29.5219 -29.5219 -28.6884 -28.6884 -28.6878 -28.6878 2.2722 2.2722 6.4652 6.4652 7.1321 7.1321 7.2643 7.2643 7.5034 7.5034 7.5521 7.5521 7.6346 7.6346 8.1539 8.1539 8.2210 8.2210 8.4394 8.4394 8.5525 8.5525 8.6011 8.6011 9.1782 9.1782 9.5326 9.5326 9.9868 9.9868 10.0438 10.0438 11.4748 11.4748 12.2261 12.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2402 PWs) bands (ev): -55.1760 -55.1760 -29.5223 -29.5223 -28.6890 -28.6890 -28.6879 -28.6879 3.1827 3.1827 5.5692 5.5692 6.8456 6.8456 7.2706 7.2706 7.5273 7.5273 7.6996 7.6996 7.8071 7.8071 7.9974 7.9974 8.1429 8.1429 8.2192 8.2192 8.3315 8.3315 8.4959 8.4959 9.4011 9.4011 9.5576 9.5576 10.0410 10.0410 10.1162 10.1162 10.5383 10.5383 11.8735 11.8736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2406 PWs) bands (ev): -55.1760 -55.1760 -29.5224 -29.5224 -28.6892 -28.6892 -28.6880 -28.6880 3.7992 3.7992 4.8758 4.8758 6.8396 6.8396 7.1949 7.1949 7.5406 7.5406 7.7829 7.7829 7.8696 7.8696 7.9757 7.9757 8.1163 8.1163 8.1607 8.1607 8.3042 8.3042 8.3766 8.3766 9.4136 9.4136 9.5680 9.5680 10.1304 10.1304 10.1724 10.1724 10.3027 10.3027 11.5782 11.5782 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2400 PWs) bands (ev): -55.1760 -55.1760 -29.5222 -29.5222 -28.6888 -28.6888 -28.6879 -28.6879 2.8460 2.8460 5.9980 5.9980 6.9534 6.9534 7.0662 7.0662 7.4909 7.4909 7.7297 7.7297 7.7893 7.7893 7.8985 7.8985 8.1710 8.1710 8.2992 8.2992 8.4024 8.4024 8.5048 8.5048 9.2275 9.2275 9.7276 9.7276 10.0172 10.0172 10.1118 10.1118 10.8065 10.8065 11.6644 11.6644 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 0.1154 0.1154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2419 PWs) bands (ev): -55.1760 -55.1760 -29.5218 -29.5218 -28.6882 -28.6882 -28.6877 -28.6877 2.0479 2.0479 6.7294 6.7294 7.0012 7.0012 7.2906 7.2906 7.3804 7.3804 7.5728 7.5728 7.8193 7.8193 8.0052 8.0052 8.2234 8.2234 8.4962 8.4962 8.5677 8.5677 8.6898 8.6898 9.0699 9.0699 9.6324 9.6324 10.0219 10.0219 10.1031 10.1031 11.8504 11.8504 12.0982 12.0982 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 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2406 PWs) bands (ev): -55.1760 -55.1760 -29.5220 -29.5220 -28.6885 -28.6885 -28.6876 -28.6876 2.3464 2.3464 6.3474 6.3474 7.0499 7.0499 7.0985 7.0985 7.5963 7.5963 7.6186 7.6186 7.7571 7.7571 8.0208 8.0208 8.0705 8.0705 8.3821 8.3821 8.4915 8.4915 8.5059 8.5059 9.4889 9.4889 9.5046 9.5046 10.0898 10.0898 10.1024 10.1024 11.1521 11.1521 12.9902 12.9902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2413 PWs) bands (ev): -55.1760 -55.1760 -29.5219 -29.5219 -28.6884 -28.6884 -28.6878 -28.6878 2.2722 2.2722 6.4652 6.4652 7.1321 7.1321 7.2643 7.2643 7.5034 7.5034 7.5521 7.5521 7.6346 7.6346 8.1539 8.1539 8.2210 8.2210 8.4394 8.4394 8.5526 8.5526 8.6011 8.6011 9.1782 9.1782 9.5326 9.5326 9.9868 9.9868 10.0438 10.0438 11.4748 11.4748 12.2261 12.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2417 PWs) bands (ev): -55.1760 -55.1760 -29.5221 -29.5221 -28.6886 -28.6886 -28.6880 -28.6880 2.6361 2.6361 6.1608 6.1608 7.2223 7.2223 7.4175 7.4175 7.4927 7.4927 7.5411 7.5411 7.5429 7.5429 8.2795 8.2795 8.3467 8.3467 8.5831 8.5831 8.5980 8.5980 8.5984 8.5984 8.9442 8.9442 9.3865 9.3865 9.7758 9.7758 9.8994 9.8994 11.3979 11.3979 11.4312 11.4312 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2399 PWs) bands (ev): -55.1760 -55.1760 -29.5224 -29.5224 -28.6890 -28.6890 -28.6882 -28.6882 3.3796 3.3796 5.7926 5.7926 6.7215 6.7215 7.2860 7.2860 7.5735 7.5735 7.6957 7.6957 7.7617 7.7617 8.1858 8.1858 8.2508 8.2508 8.3009 8.3009 8.4117 8.4117 8.6317 8.6317 9.1810 9.1810 9.4568 9.4568 9.6452 9.6452 9.9063 9.9063 10.5768 10.5768 10.9376 10.9376 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2393 PWs) bands (ev): -55.1760 -55.1760 -29.5225 -29.5225 -28.6892 -28.6892 -28.6883 -28.6883 4.1684 4.1684 5.3222 5.3222 6.1966 6.1966 7.2257 7.2257 7.4827 7.4827 7.7501 7.7501 7.9797 7.9797 8.0716 8.0716 8.1125 8.1125 8.2294 8.2294 8.3265 8.3265 8.4630 8.4630 9.2809 9.2809 9.4612 9.4612 9.7707 9.7707 10.1373 10.1373 10.3011 10.3011 10.6549 10.6549 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 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2401 PWs) bands (ev): -55.1760 -55.1760 -29.5224 -29.5224 -28.6890 -28.6890 -28.6882 -28.6882 3.6654 3.6654 5.8220 5.8220 6.1482 6.1482 7.2277 7.2277 7.3451 7.3451 7.7776 7.7776 7.9539 7.9539 8.0189 8.0189 8.0935 8.0935 8.2245 8.2245 8.3792 8.3792 8.4436 8.4436 9.1590 9.1590 9.6733 9.6733 10.0250 10.0250 10.0663 10.0663 10.4429 10.4429 10.6986 10.6986 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 0.8761 0.8761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2400 PWs) bands (ev): -55.1760 -55.1760 -29.5222 -29.5222 -28.6888 -28.6888 -28.6879 -28.6879 2.8460 2.8460 5.9980 5.9980 6.9534 6.9534 7.0662 7.0662 7.4909 7.4909 7.7297 7.7297 7.7893 7.7893 7.8985 7.8985 8.1710 8.1710 8.2992 8.2992 8.4024 8.4024 8.5048 8.5048 9.2275 9.2275 9.7276 9.7276 10.0172 10.0172 10.1118 10.1118 10.8065 10.8065 11.6644 11.6644 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 0.1154 0.1154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2407 PWs) bands (ev): -55.1760 -55.1760 -29.5223 -29.5223 -28.6891 -28.6891 -28.6877 -28.6877 3.3647 3.3647 5.0353 5.0353 7.0833 7.0833 7.1507 7.1507 7.6897 7.6897 7.7789 7.7789 7.8155 7.8155 7.9131 7.9131 8.0134 8.0134 8.1855 8.1855 8.3325 8.3325 8.3591 8.3591 9.5287 9.5287 9.5594 9.5594 10.1954 10.1954 10.1961 10.1961 10.4367 10.4367 12.7024 12.7024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2402 PWs) bands (ev): -55.1760 -55.1760 -29.5223 -29.5223 -28.6890 -28.6890 -28.6879 -28.6879 3.1827 3.1827 5.5692 5.5692 6.8456 6.8456 7.2706 7.2706 7.5273 7.5273 7.6996 7.6996 7.8071 7.8071 7.9974 7.9974 8.1429 8.1429 8.2192 8.2192 8.3315 8.3315 8.4959 8.4959 9.4011 9.4011 9.5576 9.5576 10.0410 10.0410 10.1162 10.1162 10.5383 10.5383 11.8735 11.8736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2399 PWs) bands (ev): -55.1760 -55.1760 -29.5224 -29.5224 -28.6890 -28.6890 -28.6882 -28.6882 3.3796 3.3796 5.7926 5.7926 6.7215 6.7215 7.2860 7.2860 7.5735 7.5735 7.6957 7.6957 7.7617 7.7617 8.1858 8.1858 8.2508 8.2508 8.3009 8.3009 8.4117 8.4117 8.6317 8.6317 9.1810 9.1810 9.4568 9.4568 9.6452 9.6452 9.9063 9.9063 10.5768 10.5768 10.9376 10.9376 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2410 PWs) bands (ev): -55.1760 -55.1760 -29.5225 -29.5225 -28.6893 -28.6893 -28.6882 -28.6882 3.9065 3.9065 5.4170 5.4170 6.7562 6.7562 7.0534 7.0534 7.7602 7.7602 7.7910 7.7910 7.8200 7.8200 8.1078 8.1078 8.1661 8.1661 8.6294 8.6294 8.7304 8.7304 8.7471 8.7471 8.9382 8.9382 9.3109 9.3109 9.3558 9.3558 9.6865 9.6865 10.4038 10.4038 10.4079 10.4079 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 0.7278 0.7278 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2408 PWs) bands (ev): -55.1760 -55.1760 -29.5226 -29.5226 -28.6893 -28.6893 -28.6884 -28.6884 4.3686 4.3686 5.2353 5.2353 6.4172 6.4172 6.9679 6.9679 7.7661 7.7661 7.8790 7.8790 7.9140 7.9140 7.9655 7.9655 8.1170 8.1170 8.4777 8.4777 8.4840 8.4840 8.5835 8.5835 9.2184 9.2184 9.2702 9.2702 9.4959 9.4959 9.9765 9.9765 10.2165 10.2165 10.2595 10.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2393 PWs) bands (ev): -55.1760 -55.1760 -29.5225 -29.5225 -28.6892 -28.6892 -28.6883 -28.6883 4.1684 4.1684 5.3222 5.3222 6.1966 6.1966 7.2257 7.2257 7.4827 7.4827 7.7501 7.7501 7.9797 7.9797 8.0716 8.0716 8.1125 8.1125 8.2294 8.2294 8.3265 8.3265 8.4630 8.4630 9.2809 9.2809 9.4612 9.4612 9.7707 9.7707 10.1373 10.1373 10.3011 10.3011 10.6549 10.6549 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 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2406 PWs) bands (ev): -55.1760 -55.1760 -29.5224 -29.5224 -28.6892 -28.6892 -28.6880 -28.6880 3.7992 3.7992 4.8758 4.8758 6.8396 6.8396 7.1949 7.1949 7.5406 7.5406 7.7829 7.7829 7.8696 7.8696 7.9757 7.9757 8.1163 8.1163 8.1607 8.1607 8.3042 8.3042 8.3766 8.3766 9.4136 9.4136 9.5680 9.5680 10.1304 10.1304 10.1724 10.1724 10.3027 10.3027 11.5782 11.5782 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2413 PWs) bands (ev): -55.1760 -55.1760 -29.5219 -29.5219 -28.6884 -28.6884 -28.6878 -28.6878 2.2722 2.2722 6.4652 6.4652 7.1321 7.1321 7.2643 7.2643 7.5034 7.5034 7.5521 7.5521 7.6346 7.6346 8.1539 8.1539 8.2210 8.2210 8.4394 8.4394 8.5525 8.5525 8.6011 8.6011 9.1782 9.1782 9.5326 9.5326 9.9868 9.9868 10.0438 10.0438 11.4748 11.4748 12.2261 12.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2419 PWs) bands (ev): -55.1760 -55.1760 -29.5218 -29.5218 -28.6882 -28.6882 -28.6877 -28.6877 2.0479 2.0479 6.7294 6.7294 7.0012 7.0012 7.2906 7.2906 7.3804 7.3804 7.5728 7.5728 7.8193 7.8193 8.0052 8.0052 8.2234 8.2234 8.4962 8.4962 8.5677 8.5677 8.6898 8.6898 9.0699 9.0699 9.6324 9.6324 10.0219 10.0219 10.1031 10.1031 11.8504 11.8504 12.0982 12.0982 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 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2403 PWs) bands (ev): -55.1760 -55.1760 -29.5222 -29.5222 -28.6888 -28.6888 -28.6880 -28.6880 2.9153 2.9153 6.1259 6.1259 6.8439 6.8439 7.2009 7.2009 7.4590 7.4590 7.6966 7.6966 7.7416 7.7416 8.0237 8.0237 8.2189 8.2189 8.3398 8.3398 8.4617 8.4617 8.5482 8.5482 9.0944 9.0944 9.7573 9.7573 9.7849 9.7849 10.0339 10.0339 10.9631 10.9631 11.1507 11.1507 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 0.0145 0.0145 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2405 PWs) bands (ev): -55.1760 -55.1760 -29.5225 -29.5225 -28.6891 -28.6891 -28.6882 -28.6882 3.8242 3.8242 5.4398 5.4398 6.4189 6.4189 7.2346 7.2346 7.4205 7.4205 7.8119 7.8119 7.8754 7.8754 7.9999 7.9999 8.1375 8.1375 8.2407 8.2407 8.3266 8.3266 8.4716 8.4716 9.2529 9.2529 9.5209 9.5209 9.9939 9.9939 10.0905 10.0905 10.3041 10.3041 10.8584 10.8584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2402 PWs) bands (ev): -55.1760 -55.1760 -29.5223 -29.5223 -28.6890 -28.6890 -28.6879 -28.6879 3.1827 3.1827 5.5692 5.5692 6.8456 6.8456 7.2706 7.2706 7.5273 7.5273 7.6996 7.6996 7.8071 7.8071 7.9974 7.9974 8.1429 8.1429 8.2192 8.2192 8.3315 8.3315 8.4959 8.4959 9.4011 9.4011 9.5576 9.5576 10.0410 10.0410 10.1162 10.1162 10.5383 10.5383 11.8735 11.8735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2400 PWs) bands (ev): -55.1760 -55.1760 -29.5222 -29.5222 -28.6888 -28.6888 -28.6879 -28.6879 2.8460 2.8460 5.9980 5.9980 6.9534 6.9534 7.0662 7.0662 7.4909 7.4909 7.7297 7.7297 7.7893 7.7893 7.8985 7.8985 8.1710 8.1710 8.2992 8.2992 8.4024 8.4024 8.5048 8.5048 9.2275 9.2275 9.7276 9.7276 10.0172 10.0172 10.1118 10.1118 10.8065 10.8065 11.6644 11.6644 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 0.1154 0.1154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2403 PWs) bands (ev): -55.1760 -55.1760 -29.5222 -29.5222 -28.6888 -28.6888 -28.6880 -28.6880 2.9153 2.9153 6.1259 6.1259 6.8439 6.8439 7.2009 7.2009 7.4590 7.4590 7.6966 7.6966 7.7416 7.7416 8.0237 8.0237 8.2189 8.2189 8.3398 8.3398 8.4617 8.4617 8.5482 8.5482 9.0944 9.0944 9.7573 9.7573 9.7849 9.7849 10.0339 10.0339 10.9631 10.9631 11.1507 11.1507 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 0.0145 0.0145 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2399 PWs) bands (ev): -55.1760 -55.1760 -29.5224 -29.5224 -28.6890 -28.6890 -28.6882 -28.6882 3.3796 3.3796 5.7926 5.7926 6.7215 6.7215 7.2860 7.2860 7.5735 7.5735 7.6957 7.6957 7.7617 7.7617 8.1858 8.1858 8.2508 8.2508 8.3009 8.3009 8.4117 8.4117 8.6317 8.6317 9.1810 9.1810 9.4568 9.4568 9.6452 9.6452 9.9063 9.9063 10.5768 10.5768 10.9376 10.9376 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2395 PWs) bands (ev): -55.1760 -55.1760 -29.5226 -29.5226 -28.6892 -28.6892 -28.6884 -28.6884 4.0935 4.0935 5.5296 5.5296 6.3800 6.3800 6.9925 6.9925 7.6760 7.6760 7.7872 7.7872 7.8956 7.8956 8.0644 8.0644 8.1169 8.1169 8.2378 8.2378 8.5001 8.5001 8.5560 8.5560 9.1473 9.1473 9.3185 9.3185 9.7588 9.7588 9.9705 9.9705 10.2546 10.2546 10.4141 10.4141 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 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2393 PWs) bands (ev): -55.1759 -55.1759 -29.5226 -29.5226 -28.6891 -28.6891 -28.6885 -28.6885 4.3909 4.3909 5.6862 5.6862 5.8158 5.8158 6.9695 6.9695 7.5840 7.5840 7.8041 7.8041 7.9421 7.9421 8.0501 8.0501 8.0821 8.0821 8.2088 8.2088 8.4170 8.4170 8.4438 8.4438 9.1987 9.1987 9.3108 9.3108 9.8999 9.8999 10.1055 10.1055 10.2884 10.2884 10.3646 10.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2405 PWs) bands (ev): -55.1760 -55.1760 -29.5225 -29.5225 -28.6891 -28.6891 -28.6882 -28.6882 3.8242 3.8242 5.4398 5.4398 6.4189 6.4189 7.2346 7.2346 7.4205 7.4205 7.8119 7.8119 7.8754 7.8754 7.9999 7.9999 8.1375 8.1375 8.2407 8.2407 8.3266 8.3266 8.4716 8.4716 9.2529 9.2529 9.5209 9.5209 9.9939 9.9939 10.0905 10.0905 10.3041 10.3041 10.8584 10.8584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2406 PWs) bands (ev): -55.1760 -55.1760 -29.5224 -29.5224 -28.6892 -28.6892 -28.6880 -28.6880 3.7992 3.7992 4.8758 4.8758 6.8396 6.8396 7.1949 7.1949 7.5406 7.5406 7.7829 7.7829 7.8696 7.8696 7.9757 7.9757 8.1163 8.1163 8.1607 8.1607 8.3042 8.3042 8.3766 8.3766 9.4136 9.4136 9.5680 9.5680 10.1304 10.1304 10.1724 10.1724 10.3027 10.3027 11.5782 11.5782 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2405 PWs) bands (ev): -55.1760 -55.1760 -29.5225 -29.5225 -28.6891 -28.6891 -28.6882 -28.6882 3.8242 3.8242 5.4398 5.4398 6.4189 6.4189 7.2346 7.2346 7.4205 7.4205 7.8119 7.8119 7.8754 7.8754 7.9999 7.9999 8.1375 8.1375 8.2407 8.2407 8.3266 8.3266 8.4716 8.4716 9.2529 9.2529 9.5209 9.5209 9.9939 9.9939 10.0905 10.0905 10.3041 10.3041 10.8584 10.8584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2395 PWs) bands (ev): -55.1760 -55.1760 -29.5226 -29.5226 -28.6892 -28.6892 -28.6884 -28.6884 4.0935 4.0935 5.5296 5.5296 6.3800 6.3800 6.9925 6.9925 7.6760 7.6760 7.7872 7.7872 7.8956 7.8956 8.0644 8.0644 8.1169 8.1169 8.2378 8.2378 8.5001 8.5001 8.5560 8.5560 9.1473 9.1473 9.3185 9.3185 9.7588 9.7588 9.9705 9.9705 10.2546 10.2546 10.4141 10.4141 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 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2408 PWs) bands (ev): -55.1760 -55.1760 -29.5226 -29.5226 -28.6893 -28.6893 -28.6884 -28.6884 4.3686 4.3686 5.2353 5.2353 6.4172 6.4172 6.9679 6.9679 7.7661 7.7661 7.8790 7.8790 7.9140 7.9140 7.9655 7.9655 8.1170 8.1170 8.4777 8.4777 8.4840 8.4840 8.5835 8.5835 9.2184 9.2184 9.2702 9.2702 9.4959 9.4959 9.9765 9.9765 10.2165 10.2165 10.2595 10.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2393 PWs) bands (ev): -55.1760 -55.1760 -29.5225 -29.5225 -28.6892 -28.6892 -28.6883 -28.6883 4.1684 4.1684 5.3222 5.3222 6.1966 6.1966 7.2257 7.2257 7.4827 7.4827 7.7501 7.7501 7.9797 7.9797 8.0716 8.0716 8.1125 8.1125 8.2294 8.2294 8.3265 8.3265 8.4630 8.4630 9.2809 9.2809 9.4612 9.4612 9.7707 9.7707 10.1373 10.1373 10.3011 10.3011 10.6549 10.6549 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 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2405 PWs) bands (ev): -55.1760 -55.1760 -29.5225 -29.5225 -28.6891 -28.6891 -28.6882 -28.6882 3.8242 3.8242 5.4398 5.4398 6.4189 6.4189 7.2346 7.2346 7.4205 7.4205 7.8119 7.8119 7.8754 7.8754 7.9999 7.9999 8.1375 8.1375 8.2407 8.2407 8.3266 8.3266 8.4716 8.4716 9.2529 9.2529 9.5209 9.5209 9.9939 9.9939 10.0905 10.0905 10.3041 10.3041 10.8584 10.8584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2401 PWs) bands (ev): -55.1760 -55.1760 -29.5224 -29.5224 -28.6890 -28.6890 -28.6882 -28.6882 3.6654 3.6654 5.8220 5.8220 6.1482 6.1482 7.2277 7.2277 7.3451 7.3451 7.7776 7.7776 7.9539 7.9539 8.0189 8.0189 8.0935 8.0935 8.2245 8.2245 8.3792 8.3792 8.4436 8.4436 9.1590 9.1590 9.6733 9.6733 10.0250 10.0250 10.0663 10.0663 10.4429 10.4429 10.6986 10.6986 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 0.8761 0.8761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2393 PWs) bands (ev): -55.1759 -55.1759 -29.5226 -29.5226 -28.6891 -28.6891 -28.6885 -28.6885 4.3909 4.3909 5.6862 5.6862 5.8158 5.8158 6.9695 6.9695 7.5840 7.5840 7.8041 7.8041 7.9421 7.9421 8.0501 8.0501 8.0821 8.0821 8.2088 8.2088 8.4170 8.4170 8.4438 8.4438 9.1987 9.1987 9.3108 9.3108 9.8999 9.8999 10.1055 10.1055 10.2884 10.2884 10.3646 10.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6999 ev ! total energy = -351.70910690 Ry Harris-Foulkes estimate = -351.70910690 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.86209492 Ry hartree contribution = 96.20787549 Ry xc contribution = -105.94072150 Ry ewald contribution = -213.11402584 Ry smearing contrib. (-TS) = -0.00014013 Ry convergence has been achieved in 31 iterations Writing output data file AlVNi2.save init_run : 1.69s CPU 1.80s WALL ( 1 calls) electrons : 101.49s CPU 103.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.33s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.41s CPU 77.09s WALL ( 31 calls) sum_band : 21.75s CPU 21.94s WALL ( 31 calls) v_of_rho : 0.23s CPU 0.21s WALL ( 32 calls) v_h : 0.02s CPU 0.02s WALL ( 32 calls) v_xc : 0.21s CPU 0.20s WALL ( 32 calls) newd : 3.97s CPU 4.01s WALL ( 32 calls) mix_rho : 0.12s CPU 0.13s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 2772 calls) cegterg : 71.61s CPU 72.66s WALL ( 1364 calls) Called by sum_band: sum_band:bec : 5.56s CPU 5.60s WALL ( 1364 calls) addusdens : 3.69s CPU 3.69s WALL ( 31 calls) Called by *egterg: h_psi : 50.42s CPU 51.28s WALL ( 4117 calls) s_psi : 3.04s CPU 3.12s WALL ( 4117 calls) g_psi : 0.07s CPU 0.07s WALL ( 2709 calls) cdiaghg : 14.62s CPU 14.75s WALL ( 4073 calls) cegterg:over : 1.30s CPU 1.30s WALL ( 2709 calls) cegterg:upda : 0.88s CPU 0.92s WALL ( 2709 calls) cegterg:last : 0.58s CPU 0.59s WALL ( 1412 calls) cdiaghg:chol : 0.90s CPU 0.89s WALL ( 4073 calls) cdiaghg:inve : 0.28s CPU 0.34s WALL ( 4073 calls) cdiaghg:para : 0.90s CPU 0.91s WALL ( 8146 calls) Called by h_psi: h_psi:vloc : 43.95s CPU 44.84s WALL ( 4117 calls) h_psi:vnl : 6.36s CPU 6.36s WALL ( 4117 calls) add_vuspsi : 3.36s CPU 3.51s WALL ( 4117 calls) General routines calbec : 4.01s CPU 3.91s WALL ( 5481 calls) fft : 0.44s CPU 0.41s WALL ( 976 calls) ffts : 0.04s CPU 0.04s WALL ( 252 calls) fftw : 49.01s CPU 49.83s WALL ( 662644 calls) interpolate : 0.14s CPU 0.15s WALL ( 252 calls) Parallel routines fft_scatter : 17.03s CPU 17.53s WALL ( 663872 calls) PWSCF : 1m46.95s CPU 1m50.53s WALL This run was terminated on: 19:32:19 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=