Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:49:38 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 25 7 1395 493 81 Max 50 26 8 1400 513 86 Sum 1789 913 271 50333 18149 2975 bravais-lattice index = 14 lattice parameter (alat) = 8.0508 a.u. unit-cell volume = 368.9841 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.050834 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Sc 11.00 44.95590 Sc( 1.00) Ga 13.00 69.72300 Ga( 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: 50333 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 18149 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 142, 52) NL pseudopotentials 0.15 Mb ( 71, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1395) G-vector shells 0.00 Mb ( 370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 142, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 43.99422, renormalised to 44.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 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 8.2 secs total energy = -469.38388078 Ry Harris-Foulkes estimate = -470.29951734 Ry estimated scf accuracy < 1.06105360 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 6.4 total cpu time spent up to now is 15.5 secs total energy = -465.53816999 Ry Harris-Foulkes estimate = -474.76047948 Ry estimated scf accuracy < 66.71852588 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 4.5 total cpu time spent up to now is 22.0 secs total energy = -470.18512697 Ry Harris-Foulkes estimate = -470.29440995 Ry estimated scf accuracy < 0.28962063 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 1.3 total cpu time spent up to now is 25.2 secs total energy = -470.16738174 Ry Harris-Foulkes estimate = -470.20708551 Ry estimated scf accuracy < 0.14712516 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 4.7 total cpu time spent up to now is 30.2 secs total energy = -470.19428045 Ry Harris-Foulkes estimate = -470.19739011 Ry estimated scf accuracy < 0.01725577 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 2.7 total cpu time spent up to now is 33.9 secs total energy = -470.19454440 Ry Harris-Foulkes estimate = -470.19622734 Ry estimated scf accuracy < 0.00426143 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 3.9 total cpu time spent up to now is 38.4 secs total energy = -470.19531827 Ry Harris-Foulkes estimate = -470.19546379 Ry estimated scf accuracy < 0.00035063 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-07, avg # of iterations = 4.8 total cpu time spent up to now is 43.7 secs total energy = -470.19536908 Ry Harris-Foulkes estimate = -470.19544929 Ry estimated scf accuracy < 0.00027507 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 47.1 secs total energy = -470.19538030 Ry Harris-Foulkes estimate = -470.19539100 Ry estimated scf accuracy < 0.00002915 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 3.9 total cpu time spent up to now is 51.9 secs total energy = -470.19538959 Ry Harris-Foulkes estimate = -470.19539005 Ry estimated scf accuracy < 0.00000121 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 3.5 total cpu time spent up to now is 56.4 secs total energy = -470.19538980 Ry Harris-Foulkes estimate = -470.19538986 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 4.2 total cpu time spent up to now is 61.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -35.5897 -35.5897 -14.6172 -14.6172 -14.1154 -14.1154 -14.1154 -14.1154 -1.3974 -1.3974 -1.3974 -1.3974 -0.9464 -0.9464 -0.9385 -0.9385 -0.9385 -0.9385 3.7589 3.7589 10.3453 10.3453 10.3453 10.3453 10.3979 10.3979 10.4059 10.4059 10.4059 10.4059 11.7351 11.7351 11.7351 11.7351 11.8446 11.8446 12.4227 12.4227 12.4227 12.4227 13.4911 13.4911 13.5262 13.5262 13.5262 13.5262 16.1229 16.1229 16.1229 16.1229 17.2221 17.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2253 PWs) bands (ev): -35.5892 -35.5892 -14.6199 -14.6199 -14.1204 -14.1204 -14.1163 -14.1163 -1.3959 -1.3959 -1.3953 -1.3953 -0.9450 -0.9450 -0.9373 -0.9373 -0.9350 -0.9350 4.0225 4.0225 10.1783 10.1783 10.1962 10.1962 10.2242 10.2242 10.6448 10.6448 10.6625 10.6625 11.6830 11.6830 11.7237 11.7237 11.8360 11.8360 12.2097 12.2097 12.2226 12.2226 12.6199 12.6199 13.6965 13.6965 13.7149 13.7149 15.7547 15.7547 15.7590 15.7590 16.5661 16.5661 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 k = 0.0000 0.0000 0.3499 ( 2253 PWs) bands (ev): -35.5883 -35.5883 -14.6257 -14.6257 -14.1312 -14.1312 -14.1181 -14.1181 -1.3921 -1.3921 -1.3903 -1.3903 -0.9414 -0.9414 -0.9341 -0.9341 -0.9267 -0.9267 4.7660 4.7660 9.4552 9.4552 10.1446 10.1446 10.1760 10.1760 10.9204 10.9204 10.9312 10.9312 11.4158 11.4158 11.5315 11.5315 11.5956 11.5956 11.7960 11.7960 11.9012 11.9012 11.9177 11.9177 13.9049 13.9049 13.9097 13.9097 15.6473 15.6473 15.6486 15.6486 16.2761 16.2761 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 k = 0.0000 0.0000 0.5249 ( 2283 PWs) bands (ev): -35.5875 -35.5875 -14.6306 -14.6306 -14.1397 -14.1397 -14.1197 -14.1197 -1.3894 -1.3894 -1.3863 -1.3863 -0.9386 -0.9386 -0.9316 -0.9316 -0.9204 -0.9204 5.7617 5.7617 8.1640 8.1640 10.1691 10.1691 10.2160 10.2160 11.0757 11.0757 11.1422 11.1422 11.2363 11.2363 11.3355 11.3355 11.4048 11.4048 11.6180 11.6180 11.6940 11.6940 11.8006 11.8006 13.8922 13.8922 13.9083 13.9083 16.0676 16.0676 16.0708 16.0708 16.1386 16.1386 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 k = 0.0000 0.1650-0.0583 ( 2253 PWs) bands (ev): -35.5892 -35.5892 -14.6199 -14.6199 -14.1204 -14.1204 -14.1163 -14.1163 -1.3959 -1.3959 -1.3953 -1.3953 -0.9450 -0.9450 -0.9373 -0.9373 -0.9350 -0.9350 4.0225 4.0225 10.1783 10.1783 10.1962 10.1962 10.2242 10.2242 10.6448 10.6448 10.6625 10.6625 11.6830 11.6830 11.7237 11.7237 11.8360 11.8360 12.2097 12.2097 12.2226 12.2226 12.6199 12.6199 13.6965 13.6965 13.7149 13.7149 15.7547 15.7547 15.7590 15.7590 16.5661 16.5661 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 k = 0.0000 0.1650 0.1166 ( 2253 PWs) bands (ev): -35.5891 -35.5891 -14.6207 -14.6207 -14.1210 -14.1210 -14.1175 -14.1175 -1.3968 -1.3968 -1.3935 -1.3935 -0.9452 -0.9452 -0.9363 -0.9363 -0.9345 -0.9345 4.1077 4.1077 9.8147 9.8147 10.4457 10.4457 10.4818 10.4818 10.4949 10.4949 10.6946 10.6946 11.5507 11.5507 11.7394 11.7394 11.8137 11.8137 12.0516 12.0516 12.4168 12.4168 13.1165 13.1165 13.1362 13.1362 13.6065 13.6065 15.0115 15.0115 16.0398 16.0398 17.0276 17.0276 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 k = 0.0000 0.1650 0.2916 ( 2260 PWs) bands (ev): -35.5883 -35.5883 -14.6253 -14.6253 -14.1290 -14.1290 -14.1196 -14.1196 -1.3946 -1.3946 -1.3897 -1.3897 -0.9432 -0.9432 -0.9333 -0.9333 -0.9290 -0.9290 4.6823 4.6823 9.4207 9.4207 10.3468 10.3468 10.4080 10.4080 10.7718 10.7718 10.9221 10.9221 11.1518 11.1518 11.7018 11.7018 11.7528 11.7528 11.8919 11.8919 12.0789 12.0789 12.1999 12.1999 13.2203 13.2203 13.9479 13.9479 14.7385 14.7385 15.9111 15.9111 16.8563 16.8563 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 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2273 PWs) bands (ev): -35.5875 -35.5875 -14.6303 -14.6303 -14.1375 -14.1375 -14.1218 -14.1218 -1.3907 -1.3907 -1.3869 -1.3869 -0.9397 -0.9397 -0.9312 -0.9312 -0.9231 -0.9231 5.5936 5.5936 8.6389 8.6389 9.9671 9.9671 10.3839 10.3839 10.9541 10.9541 11.0161 11.0161 11.1833 11.1833 11.4757 11.4757 11.6049 11.6049 11.6259 11.6259 11.7100 11.7100 11.9423 11.9423 13.5467 13.5467 13.7266 13.7266 15.2195 15.2195 16.0723 16.0723 16.3760 16.3760 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 k = 0.0000 0.1650-0.5832 ( 2265 PWs) bands (ev): -35.5873 -35.5873 -14.6318 -14.6318 -14.1400 -14.1400 -14.1225 -14.1225 -1.3888 -1.3888 -1.3862 -1.3862 -0.9378 -0.9378 -0.9309 -0.9309 -0.9211 -0.9211 6.0804 6.0804 8.1102 8.1102 9.9363 9.9363 10.2802 10.2802 10.9655 10.9655 11.1146 11.1146 11.2350 11.2350 11.3941 11.3941 11.5321 11.5321 11.5828 11.5828 11.6607 11.6607 11.8361 11.8361 13.4153 13.4153 13.8718 13.8718 15.7139 15.7139 15.9987 15.9987 16.1032 16.1032 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 k = 0.0000 0.1650-0.4082 ( 2264 PWs) bands (ev): -35.5878 -35.5878 -14.6288 -14.6288 -14.1350 -14.1350 -14.1211 -14.1211 -1.3912 -1.3912 -1.3878 -1.3878 -0.9396 -0.9396 -0.9327 -0.9327 -0.9243 -0.9243 5.2753 5.2753 9.0494 9.0494 10.1176 10.1176 10.1697 10.1697 10.8350 10.8350 11.1338 11.1338 11.1993 11.1993 11.3215 11.3215 11.5896 11.5896 11.7366 11.7366 11.8074 11.8074 12.0341 12.0341 13.1002 13.1002 14.3054 14.3054 15.3090 15.3090 16.0360 16.0360 16.5448 16.5448 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 k = 0.0000 0.1650-0.2333 ( 2251 PWs) bands (ev): -35.5886 -35.5886 -14.6235 -14.6235 -14.1263 -14.1263 -14.1183 -14.1183 -1.3945 -1.3945 -1.3916 -1.3916 -0.9429 -0.9429 -0.9354 -0.9354 -0.9303 -0.9303 4.4434 4.4434 9.7739 9.7739 10.0753 10.0753 10.5026 10.5026 10.6396 10.6396 10.8997 10.8997 11.5181 11.5181 11.5651 11.5651 11.7256 11.7256 11.9138 11.9138 11.9818 11.9818 12.6429 12.6429 12.7912 12.7912 14.4228 14.4228 15.0609 15.0609 15.8735 15.8735 16.8486 16.8486 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 k = 0.0000 0.3299-0.1166 ( 2253 PWs) bands (ev): -35.5883 -35.5883 -14.6257 -14.6257 -14.1312 -14.1312 -14.1181 -14.1181 -1.3921 -1.3921 -1.3903 -1.3903 -0.9414 -0.9414 -0.9341 -0.9341 -0.9267 -0.9267 4.7660 4.7660 9.4552 9.4552 10.1446 10.1446 10.1760 10.1760 10.9204 10.9204 10.9312 10.9312 11.4158 11.4158 11.5315 11.5315 11.5956 11.5956 11.7960 11.7960 11.9012 11.9012 11.9177 11.9177 13.9049 13.9049 13.9097 13.9097 15.6473 15.6473 15.6486 15.6486 16.2761 16.2761 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 k = 0.0000 0.3299 0.0583 ( 2260 PWs) bands (ev): -35.5883 -35.5883 -14.6253 -14.6253 -14.1290 -14.1290 -14.1196 -14.1196 -1.3946 -1.3946 -1.3897 -1.3897 -0.9432 -0.9432 -0.9333 -0.9333 -0.9290 -0.9290 4.6823 4.6823 9.4207 9.4207 10.3468 10.3468 10.4080 10.4080 10.7718 10.7718 10.9221 10.9221 11.1518 11.1518 11.7018 11.7018 11.7528 11.7528 11.8919 11.8919 12.0789 12.0789 12.1999 12.1999 13.2203 13.2203 13.9479 13.9479 14.7385 14.7385 15.9111 15.9111 16.8563 16.8563 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 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2273 PWs) bands (ev): -35.5879 -35.5879 -14.6280 -14.6280 -14.1324 -14.1324 -14.1220 -14.1220 -1.3957 -1.3957 -1.3879 -1.3879 -0.9450 -0.9450 -0.9303 -0.9303 -0.9284 -0.9284 5.0500 5.0500 9.0057 9.0057 10.6558 10.6558 10.7005 10.7005 10.7491 10.7491 10.7729 10.7729 10.9020 10.9020 11.6918 11.6918 11.7514 11.7514 11.9969 11.9969 12.4041 12.4041 12.6016 12.6016 12.6126 12.6126 13.6179 13.6179 13.7248 13.7248 15.8354 15.8354 17.2748 17.2755 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 k = 0.0000 0.3299 0.4082 ( 2285 PWs) bands (ev): -35.5872 -35.5872 -14.6316 -14.6316 -14.1376 -14.1376 -14.1249 -14.1249 -1.3938 -1.3938 -1.3867 -1.3867 -0.9435 -0.9435 -0.9301 -0.9301 -0.9245 -0.9245 5.7431 5.7431 8.6794 8.6794 10.0520 10.0520 10.7295 10.7295 10.8603 10.8603 10.9364 10.9364 11.0805 11.0805 11.5578 11.5578 11.6282 11.6282 11.8337 11.8337 11.9883 11.9883 12.1470 12.1470 13.0065 13.0065 13.2846 13.2846 14.1062 14.1062 15.8748 15.8748 16.4901 16.4901 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 0.3496 0.3496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2281 PWs) bands (ev): -35.5869 -35.5869 -14.6334 -14.6334 -14.1392 -14.1392 -14.1274 -14.1274 -1.3902 -1.3902 -1.3870 -1.3870 -0.9395 -0.9395 -0.9302 -0.9302 -0.9232 -0.9232 6.3099 6.3099 8.5717 8.5717 9.3936 9.3936 10.6177 10.6177 10.8104 10.8104 10.9952 10.9952 11.3017 11.3017 11.4861 11.4861 11.5139 11.5139 11.6940 11.6940 11.7501 11.7501 11.9022 11.9022 12.9623 12.9623 13.5041 13.5041 14.6437 14.6437 16.0237 16.0237 16.2248 16.2248 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 k = 0.0000 0.3299-0.4666 ( 2279 PWs) bands (ev): -35.5872 -35.5872 -14.6322 -14.6322 -14.1379 -14.1379 -14.1260 -14.1260 -1.3894 -1.3894 -1.3872 -1.3872 -0.9378 -0.9378 -0.9312 -0.9312 -0.9235 -0.9235 5.9979 5.9979 8.8824 8.8824 9.4132 9.4132 10.3149 10.3149 10.7747 10.7747 11.0921 11.0921 11.3391 11.3391 11.4188 11.4188 11.4738 11.4738 11.6194 11.6194 11.7667 11.7667 12.0221 12.0221 12.7955 12.7955 13.9925 13.9925 15.4673 15.4673 15.5870 15.5870 16.3732 16.3732 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 k = 0.0000 0.3299-0.2916 ( 2264 PWs) bands (ev): -35.5878 -35.5878 -14.6288 -14.6288 -14.1350 -14.1350 -14.1211 -14.1211 -1.3912 -1.3912 -1.3878 -1.3878 -0.9396 -0.9396 -0.9327 -0.9327 -0.9243 -0.9243 5.2753 5.2753 9.0494 9.0494 10.1176 10.1176 10.1697 10.1697 10.8350 10.8350 11.1338 11.1338 11.1993 11.1993 11.3215 11.3215 11.5896 11.5896 11.7366 11.7366 11.8074 11.8074 12.0341 12.0341 13.1002 13.1002 14.3054 14.3054 15.3090 15.3090 16.0360 16.0360 16.5448 16.5448 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 k = 0.0000 0.4949-0.1750 ( 2283 PWs) bands (ev): -35.5875 -35.5875 -14.6306 -14.6306 -14.1397 -14.1397 -14.1197 -14.1197 -1.3894 -1.3894 -1.3863 -1.3863 -0.9386 -0.9386 -0.9316 -0.9316 -0.9204 -0.9204 5.7617 5.7617 8.1640 8.1640 10.1691 10.1691 10.2160 10.2160 11.0757 11.0757 11.1422 11.1422 11.2363 11.2363 11.3355 11.3355 11.4048 11.4048 11.6180 11.6180 11.6940 11.6940 11.8006 11.8006 13.8922 13.8922 13.9083 13.9083 16.0676 16.0676 16.0708 16.0708 16.1386 16.1386 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 k = 0.0000 0.4949 0.0000 ( 2273 PWs) bands (ev): -35.5875 -35.5875 -14.6303 -14.6303 -14.1375 -14.1375 -14.1218 -14.1218 -1.3907 -1.3907 -1.3869 -1.3869 -0.9397 -0.9397 -0.9312 -0.9312 -0.9231 -0.9231 5.5936 5.5936 8.6389 8.6389 9.9671 9.9671 10.3839 10.3839 10.9541 10.9541 11.0161 11.0161 11.1833 11.1833 11.4757 11.4757 11.6049 11.6049 11.6259 11.6259 11.7100 11.7100 11.9423 11.9423 13.5467 13.5467 13.7266 13.7266 15.2195 15.2195 16.0723 16.0723 16.3760 16.3760 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 k = 0.0000 0.4949 0.1750 ( 2285 PWs) bands (ev): -35.5872 -35.5872 -14.6316 -14.6316 -14.1376 -14.1376 -14.1249 -14.1249 -1.3938 -1.3938 -1.3867 -1.3867 -0.9435 -0.9435 -0.9301 -0.9301 -0.9245 -0.9245 5.7431 5.7431 8.6794 8.6794 10.0520 10.0520 10.7295 10.7295 10.8603 10.8603 10.9364 10.9364 11.0805 11.0805 11.5578 11.5578 11.6282 11.6282 11.8337 11.8337 11.9883 11.9883 12.1470 12.1470 13.0065 13.0065 13.2846 13.2846 14.1062 14.1062 15.8748 15.8748 16.4901 16.4901 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 0.3496 0.3496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2265 PWs) bands (ev): -35.5869 -35.5869 -14.6334 -14.6334 -14.1405 -14.1405 -14.1256 -14.1256 -1.3951 -1.3951 -1.3864 -1.3864 -0.9456 -0.9456 -0.9313 -0.9313 -0.9216 -0.9216 6.1173 6.1173 8.3999 8.3999 10.1181 10.1181 10.7966 10.7966 10.8900 10.8900 11.0715 11.0715 11.0874 11.0874 11.4560 11.4560 11.4589 11.4589 12.0219 12.0219 12.3992 12.3992 12.4839 12.4839 12.5228 12.5228 12.9107 12.9107 13.5792 13.5792 15.6500 15.6500 16.3694 16.3694 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 k = 0.0000 0.4949-0.6999 ( 2272 PWs) bands (ev): -35.5868 -35.5868 -14.6342 -14.6342 -14.1407 -14.1407 -14.1274 -14.1274 -1.3935 -1.3935 -1.3865 -1.3865 -0.9437 -0.9437 -0.9312 -0.9312 -0.9216 -0.9216 6.3756 6.3756 8.4269 8.4269 9.7612 9.7612 10.7293 10.7293 10.9261 10.9261 11.0468 11.0468 11.2779 11.2779 11.3807 11.3807 11.4037 11.4037 11.9607 11.9607 12.0058 12.0058 12.0648 12.0648 12.8051 12.8051 13.0053 13.0053 13.9526 13.9526 15.8923 15.8923 16.1694 16.1694 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 k = 0.0000 0.4949-0.5249 ( 2281 PWs) bands (ev): -35.5869 -35.5869 -14.6334 -14.6334 -14.1392 -14.1392 -14.1274 -14.1274 -1.3902 -1.3902 -1.3870 -1.3870 -0.9395 -0.9395 -0.9302 -0.9302 -0.9232 -0.9232 6.3099 6.3099 8.5717 8.5717 9.3936 9.3936 10.6177 10.6177 10.8104 10.8104 10.9952 10.9952 11.3017 11.3017 11.4861 11.4861 11.5139 11.5139 11.6940 11.6940 11.7501 11.7501 11.9022 11.9022 12.9623 12.9623 13.5041 13.5041 14.6437 14.6437 16.0237 16.0237 16.2248 16.2248 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 k = 0.0000 0.4949-0.3499 ( 2265 PWs) bands (ev): -35.5873 -35.5873 -14.6318 -14.6318 -14.1400 -14.1400 -14.1225 -14.1225 -1.3888 -1.3888 -1.3862 -1.3862 -0.9378 -0.9378 -0.9309 -0.9309 -0.9211 -0.9211 6.0804 6.0804 8.1102 8.1102 9.9363 9.9363 10.2802 10.2802 10.9655 10.9655 11.1146 11.1146 11.2350 11.2350 11.3941 11.3941 11.5321 11.5321 11.5828 11.5828 11.6607 11.6607 11.8361 11.8361 13.4153 13.4153 13.8718 13.8718 15.7139 15.7139 15.9987 15.9987 16.1032 16.1032 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 k = 0.1429 0.2474-0.1750 ( 2260 PWs) bands (ev): -35.5883 -35.5883 -14.6253 -14.6253 -14.1290 -14.1290 -14.1196 -14.1196 -1.3946 -1.3946 -1.3897 -1.3897 -0.9432 -0.9432 -0.9333 -0.9333 -0.9290 -0.9290 4.6823 4.6823 9.4207 9.4207 10.3468 10.3468 10.4080 10.4080 10.7718 10.7718 10.9221 10.9221 11.1518 11.1518 11.7018 11.7018 11.7528 11.7528 11.8919 11.8919 12.0789 12.0789 12.1999 12.1999 13.2203 13.2203 13.9479 13.9479 14.7385 14.7385 15.9111 15.9111 16.8563 16.8563 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 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 2251 PWs) bands (ev): -35.5886 -35.5886 -14.6235 -14.6235 -14.1263 -14.1263 -14.1183 -14.1183 -1.3945 -1.3945 -1.3916 -1.3916 -0.9429 -0.9429 -0.9354 -0.9354 -0.9303 -0.9303 4.4434 4.4434 9.7739 9.7739 10.0753 10.0753 10.5026 10.5026 10.6396 10.6396 10.8997 10.8997 11.5181 11.5181 11.5651 11.5651 11.7256 11.7256 11.9138 11.9138 11.9818 11.9818 12.6429 12.6429 12.7912 12.7912 14.4228 14.4228 15.0609 15.0609 15.8735 15.8735 16.8486 16.8486 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 k = 0.1429 0.2474 0.3499 ( 2278 PWs) bands (ev): -35.5876 -35.5876 -14.6294 -14.6294 -14.1346 -14.1346 -14.1230 -14.1230 -1.3929 -1.3929 -1.3875 -1.3875 -0.9417 -0.9417 -0.9310 -0.9310 -0.9259 -0.9259 5.3334 5.3334 9.0291 9.0291 10.1789 10.1789 10.3677 10.3677 10.7739 10.7739 11.0655 11.0655 11.0956 11.0956 11.5335 11.5335 11.5987 11.5987 11.7281 11.7281 11.9431 11.9431 12.2481 12.2481 12.7562 12.7562 14.0394 14.0394 14.6390 14.6390 15.9881 15.9881 16.7004 16.7004 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 k = 0.1429 0.2474-0.6999 ( 2266 PWs) bands (ev): -35.5871 -35.5871 -14.6326 -14.6326 -14.1386 -14.1386 -14.1261 -14.1261 -1.3897 -1.3897 -1.3869 -1.3869 -0.9390 -0.9390 -0.9298 -0.9298 -0.9236 -0.9236 6.1064 6.1064 8.5913 8.5913 9.5712 9.5712 10.4598 10.4598 10.8277 10.8277 11.1233 11.1233 11.1983 11.1983 11.4319 11.4319 11.5360 11.5360 11.6452 11.6452 11.7634 11.7634 11.9600 11.9600 13.0131 13.0131 13.5351 13.5351 15.2368 15.2368 15.8094 15.8094 16.1954 16.1954 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 k = 0.1429 0.4124-0.2333 ( 2273 PWs) bands (ev): -35.5875 -35.5875 -14.6303 -14.6303 -14.1375 -14.1375 -14.1218 -14.1218 -1.3907 -1.3907 -1.3869 -1.3869 -0.9397 -0.9397 -0.9312 -0.9312 -0.9231 -0.9231 5.5936 5.5936 8.6389 8.6389 9.9671 9.9671 10.3839 10.3839 10.9541 10.9541 11.0161 11.0161 11.1833 11.1833 11.4757 11.4757 11.6049 11.6049 11.6259 11.6259 11.7100 11.7100 11.9423 11.9423 13.5467 13.5467 13.7266 13.7266 15.2195 15.2195 16.0723 16.0723 16.3760 16.3760 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 k = 0.1429 0.4124-0.0583 ( 2264 PWs) bands (ev): -35.5878 -35.5878 -14.6288 -14.6288 -14.1350 -14.1350 -14.1211 -14.1211 -1.3912 -1.3912 -1.3878 -1.3878 -0.9396 -0.9396 -0.9327 -0.9327 -0.9243 -0.9243 5.2753 5.2753 9.0494 9.0494 10.1176 10.1176 10.1697 10.1697 10.8350 10.8350 11.1338 11.1338 11.1993 11.1993 11.3215 11.3215 11.5896 11.5896 11.7366 11.7366 11.8074 11.8074 12.0341 12.0341 13.1002 13.1002 14.3054 14.3054 15.3090 15.3090 16.0360 16.0360 16.5448 16.5448 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 k = 0.1429 0.4124 0.1166 ( 2278 PWs) bands (ev): -35.5876 -35.5876 -14.6294 -14.6294 -14.1346 -14.1346 -14.1230 -14.1230 -1.3929 -1.3929 -1.3875 -1.3875 -0.9417 -0.9417 -0.9310 -0.9310 -0.9259 -0.9259 5.3334 5.3334 9.0291 9.0291 10.1789 10.1789 10.3677 10.3677 10.7739 10.7739 11.0655 11.0655 11.0956 11.0956 11.5335 11.5335 11.5987 11.5987 11.7281 11.7281 11.9431 11.9431 12.2481 12.2481 12.7562 12.7562 14.0394 14.0394 14.6390 14.6390 15.9881 15.9881 16.7004 16.7004 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 k = 0.1429 0.4124 0.2916 ( 2285 PWs) bands (ev): -35.5872 -35.5872 -14.6316 -14.6316 -14.1376 -14.1376 -14.1249 -14.1249 -1.3938 -1.3938 -1.3867 -1.3867 -0.9435 -0.9435 -0.9301 -0.9301 -0.9245 -0.9245 5.7431 5.7431 8.6794 8.6794 10.0520 10.0520 10.7295 10.7295 10.8603 10.8603 10.9364 10.9364 11.0805 11.0805 11.5578 11.5578 11.6282 11.6282 11.8337 11.8337 11.9883 11.9883 12.1470 12.1470 13.0065 13.0065 13.2846 13.2846 14.1062 14.1062 15.8748 15.8748 16.4901 16.4901 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 0.3496 0.3496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2267 PWs) bands (ev): -35.5869 -35.5869 -14.6336 -14.6336 -14.1392 -14.1392 -14.1278 -14.1278 -1.3921 -1.3921 -1.3867 -1.3867 -0.9421 -0.9421 -0.9299 -0.9299 -0.9232 -0.9232 6.2620 6.2620 8.5788 8.5788 9.6566 9.6566 10.7494 10.7494 10.8395 10.8395 11.0243 11.0243 11.2062 11.2062 11.4390 11.4390 11.5077 11.5077 11.6994 11.6994 11.9383 11.9383 12.1507 12.1507 12.7712 12.7712 12.9690 12.9690 14.4991 14.4991 15.9504 15.9504 16.0374 16.0374 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 k = 0.1429 0.4124-0.5832 ( 2266 PWs) bands (ev): -35.5868 -35.5868 -14.6340 -14.6340 -14.1384 -14.1384 -14.1297 -14.1297 -1.3894 -1.3894 -1.3877 -1.3877 -0.9398 -0.9398 -0.9287 -0.9287 -0.9244 -0.9244 6.4359 6.4359 8.8999 8.8999 9.0750 9.0750 10.6774 10.6774 10.7817 10.7817 11.0428 11.0428 11.2151 11.2151 11.4620 11.4620 11.5042 11.5042 11.6345 11.6345 11.8311 11.8311 11.9516 11.9516 12.8067 12.8067 13.0600 13.0600 15.0677 15.0677 15.6706 15.6706 16.2474 16.2474 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 k = 0.1429 0.4124-0.4082 ( 2266 PWs) bands (ev): -35.5871 -35.5871 -14.6326 -14.6326 -14.1386 -14.1386 -14.1261 -14.1261 -1.3897 -1.3897 -1.3869 -1.3869 -0.9390 -0.9390 -0.9298 -0.9298 -0.9236 -0.9236 6.1064 6.1064 8.5913 8.5913 9.5712 9.5712 10.4598 10.4598 10.8277 10.8277 11.1233 11.1233 11.1983 11.1983 11.4319 11.4319 11.5360 11.5360 11.6452 11.6452 11.7634 11.7634 11.9600 11.9600 13.0131 13.0131 13.5351 13.5351 15.2368 15.2368 15.8094 15.8094 16.1954 16.1954 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 k = 0.1429-0.5774 0.1166 ( 2265 PWs) bands (ev): -35.5873 -35.5873 -14.6318 -14.6318 -14.1400 -14.1400 -14.1225 -14.1225 -1.3888 -1.3888 -1.3862 -1.3862 -0.9378 -0.9378 -0.9309 -0.9309 -0.9211 -0.9211 6.0804 6.0804 8.1102 8.1102 9.9363 9.9363 10.2802 10.2802 10.9655 10.9655 11.1146 11.1146 11.2350 11.2350 11.3941 11.3941 11.5321 11.5321 11.5828 11.5828 11.6607 11.6607 11.8361 11.8361 13.4153 13.4153 13.8718 13.8718 15.7139 15.7139 15.9987 15.9987 16.1032 16.1032 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 k = 0.1429-0.5774 0.4666 ( 2266 PWs) bands (ev): -35.5871 -35.5871 -14.6326 -14.6326 -14.1386 -14.1386 -14.1261 -14.1261 -1.3897 -1.3897 -1.3869 -1.3869 -0.9390 -0.9390 -0.9298 -0.9298 -0.9236 -0.9236 6.1064 6.1064 8.5913 8.5913 9.5712 9.5712 10.4598 10.4598 10.8277 10.8277 11.1233 11.1233 11.1983 11.1983 11.4319 11.4319 11.5360 11.5360 11.6452 11.6452 11.7634 11.7634 11.9600 11.9600 13.0131 13.0131 13.5351 13.5351 15.2368 15.2368 15.8094 15.8094 16.1954 16.1954 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 k = 0.1429-0.5774 0.6415 ( 2267 PWs) bands (ev): -35.5869 -35.5869 -14.6336 -14.6336 -14.1392 -14.1392 -14.1278 -14.1278 -1.3921 -1.3921 -1.3867 -1.3867 -0.9421 -0.9421 -0.9299 -0.9299 -0.9232 -0.9232 6.2620 6.2620 8.5788 8.5788 9.6566 9.6566 10.7494 10.7494 10.8395 10.8395 11.0243 11.0243 11.2062 11.2062 11.4390 11.4390 11.5077 11.5077 11.6994 11.6994 11.9383 11.9383 12.1507 12.1507 12.7712 12.7712 12.9690 12.9690 14.4991 14.4991 15.9504 15.9504 16.0374 16.0374 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 k = 0.1429-0.5774-0.4082 ( 2272 PWs) bands (ev): -35.5868 -35.5868 -14.6342 -14.6342 -14.1407 -14.1407 -14.1274 -14.1274 -1.3935 -1.3935 -1.3865 -1.3865 -0.9437 -0.9437 -0.9312 -0.9312 -0.9216 -0.9216 6.3756 6.3756 8.4269 8.4269 9.7612 9.7612 10.7293 10.7293 10.9261 10.9261 11.0468 11.0468 11.2779 11.2779 11.3807 11.3807 11.4037 11.4037 11.9607 11.9607 12.0058 12.0058 12.0648 12.0648 12.8051 12.8051 13.0053 13.0053 13.9526 13.9526 15.8923 15.8923 16.1694 16.1694 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 k = 0.2857-0.6598 0.0583 ( 2281 PWs) bands (ev): -35.5869 -35.5869 -14.6334 -14.6334 -14.1392 -14.1392 -14.1274 -14.1274 -1.3902 -1.3902 -1.3870 -1.3870 -0.9395 -0.9395 -0.9302 -0.9302 -0.9232 -0.9232 6.3099 6.3099 8.5717 8.5717 9.3936 9.3936 10.6177 10.6177 10.8104 10.8104 10.9952 10.9952 11.3017 11.3017 11.4861 11.4861 11.5139 11.5139 11.6940 11.6940 11.7501 11.7501 11.9022 11.9022 12.9623 12.9623 13.5041 13.5041 14.6437 14.6437 16.0237 16.0237 16.2248 16.2248 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 k = 0.2857-0.6598 0.2333 ( 2266 PWs) bands (ev): -35.5871 -35.5871 -14.6326 -14.6326 -14.1386 -14.1386 -14.1261 -14.1261 -1.3897 -1.3897 -1.3869 -1.3869 -0.9390 -0.9390 -0.9298 -0.9298 -0.9236 -0.9236 6.1064 6.1064 8.5913 8.5913 9.5712 9.5712 10.4598 10.4598 10.8277 10.8277 11.1233 11.1233 11.1983 11.1983 11.4319 11.4319 11.5360 11.5360 11.6452 11.6452 11.7634 11.7634 11.9600 11.9600 13.0131 13.0131 13.5351 13.5351 15.2368 15.2368 15.8094 15.8094 16.1954 16.1954 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 k = 0.2857-0.6598 0.4082 ( 2279 PWs) bands (ev): -35.5872 -35.5872 -14.6322 -14.6322 -14.1379 -14.1379 -14.1260 -14.1260 -1.3894 -1.3894 -1.3872 -1.3872 -0.9378 -0.9378 -0.9312 -0.9312 -0.9235 -0.9235 5.9979 5.9979 8.8824 8.8824 9.4132 9.4132 10.3149 10.3149 10.7747 10.7747 11.0921 11.0921 11.3391 11.3391 11.4188 11.4188 11.4738 11.4738 11.6194 11.6194 11.7667 11.7667 12.0221 12.0221 12.7955 12.7955 13.9925 13.9925 15.4673 15.4673 15.5870 15.5870 16.3732 16.3732 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 k = 0.2857-0.6598-0.2916 ( 2266 PWs) bands (ev): -35.5868 -35.5868 -14.6340 -14.6340 -14.1384 -14.1384 -14.1297 -14.1297 -1.3894 -1.3894 -1.3877 -1.3877 -0.9398 -0.9398 -0.9287 -0.9287 -0.9244 -0.9244 6.4359 6.4359 8.8999 8.8999 9.0750 9.0750 10.6774 10.6774 10.7817 10.7817 11.0428 11.0428 11.2151 11.2151 11.4620 11.4620 11.5042 11.5042 11.6345 11.6345 11.8311 11.8311 11.9516 11.9516 12.8067 12.8067 13.0600 13.0600 15.0677 15.0677 15.6706 15.6706 16.2474 16.2474 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 the Fermi energy is 13.2761 ev ! total energy = -470.19538983 Ry Harris-Foulkes estimate = -470.19538984 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.18675900 Ry hartree contribution = 115.20431309 Ry xc contribution = -144.76228873 Ry ewald contribution = -311.45055289 Ry smearing contrib. (-TS) = -0.00010230 Ry convergence has been achieved in 12 iterations Writing output data file ScGaNi2.save init_run : 1.74s CPU 1.85s WALL ( 1 calls) electrons : 55.29s CPU 56.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.52s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 46.15s CPU 47.04s WALL ( 12 calls) sum_band : 8.09s CPU 8.14s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.02s CPU 1.05s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 1100 calls) cegterg : 44.71s CPU 45.44s WALL ( 528 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.20s WALL ( 528 calls) addusdens : 0.62s CPU 0.62s WALL ( 12 calls) Called by *egterg: h_psi : 27.76s CPU 28.26s WALL ( 2499 calls) s_psi : 1.72s CPU 1.74s WALL ( 2499 calls) g_psi : 0.02s CPU 0.04s WALL ( 1927 calls) cdiaghg : 13.58s CPU 13.68s WALL ( 2455 calls) cegterg:over : 0.96s CPU 1.02s WALL ( 1927 calls) cegterg:upda : 0.85s CPU 0.74s WALL ( 1927 calls) cegterg:last : 0.29s CPU 0.33s WALL ( 564 calls) cdiaghg:chol : 0.78s CPU 0.77s WALL ( 2455 calls) cdiaghg:inve : 0.42s CPU 0.48s WALL ( 2455 calls) cdiaghg:para : 0.75s CPU 0.79s WALL ( 4910 calls) Called by h_psi: h_psi:vloc : 24.17s CPU 24.63s WALL ( 2499 calls) h_psi:vnl : 3.54s CPU 3.58s WALL ( 2499 calls) add_vuspsi : 2.10s CPU 1.98s WALL ( 2499 calls) General routines calbec : 1.88s CPU 2.08s WALL ( 3027 calls) fft : 0.13s CPU 0.11s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 26.57s CPU 27.09s WALL ( 363188 calls) interpolate : 0.04s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 9.23s CPU 9.79s WALL ( 363675 calls) PWSCF : 1m 1.03s CPU 1m 3.42s WALL This run was terminated on: 18:50:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=