Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:34: 2 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 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 54 26 8 1561 553 91 Max 55 27 9 1563 567 93 Sum 1945 967 295 56233 20179 3287 bravais-lattice index = 14 lattice parameter (alat) = 8.3595 a.u. unit-cell volume = 413.0729 (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)= 8.359505 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 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. # 3 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 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: 56233 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 20179 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 154, 52) NL pseudopotentials 0.16 Mb ( 77, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1563) G-vector shells 0.00 Mb ( 398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 154, 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 43.99400, 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: 46.7 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.3 secs total energy = -438.17084712 Ry Harris-Foulkes estimate = -439.46895569 Ry estimated scf accuracy < 1.49964866 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 6.4 total cpu time spent up to now is 15.7 secs total energy = -433.73510657 Ry Harris-Foulkes estimate = -446.13075528 Ry estimated scf accuracy < 86.23870035 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 5.0 total cpu time spent up to now is 22.7 secs total energy = -439.29278259 Ry Harris-Foulkes estimate = -439.45524260 Ry estimated scf accuracy < 0.41822461 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-04, avg # of iterations = 1.6 total cpu time spent up to now is 26.1 secs total energy = -439.27773592 Ry Harris-Foulkes estimate = -439.32871910 Ry estimated scf accuracy < 0.19047286 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 4.6 total cpu time spent up to now is 31.4 secs total energy = -439.31486613 Ry Harris-Foulkes estimate = -439.31963320 Ry estimated scf accuracy < 0.01887103 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-05, avg # of iterations = 3.5 total cpu time spent up to now is 35.5 secs total energy = -439.31682638 Ry Harris-Foulkes estimate = -439.31813289 Ry estimated scf accuracy < 0.00394654 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 4.9 total cpu time spent up to now is 40.7 secs total energy = -439.31747510 Ry Harris-Foulkes estimate = -439.31772443 Ry estimated scf accuracy < 0.00086424 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 3.1 total cpu time spent up to now is 44.7 secs total energy = -439.31742152 Ry Harris-Foulkes estimate = -439.31756350 Ry estimated scf accuracy < 0.00046783 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 4.2 total cpu time spent up to now is 49.6 secs total energy = -439.31749654 Ry Harris-Foulkes estimate = -439.31753015 Ry estimated scf accuracy < 0.00010396 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-07, avg # of iterations = 1.8 total cpu time spent up to now is 53.0 secs total energy = -439.31749162 Ry Harris-Foulkes estimate = -439.31750538 Ry estimated scf accuracy < 0.00002388 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 4.1 total cpu time spent up to now is 58.4 secs total energy = -439.31750238 Ry Harris-Foulkes estimate = -439.31750576 Ry estimated scf accuracy < 0.00000698 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 4.3 total cpu time spent up to now is 63.2 secs total energy = -439.31750403 Ry Harris-Foulkes estimate = -439.31750448 Ry estimated scf accuracy < 0.00000106 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 3.9 total cpu time spent up to now is 67.6 secs total energy = -439.31750421 Ry Harris-Foulkes estimate = -439.31750424 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 5.0 total cpu time spent up to now is 74.3 secs total energy = -439.31750423 Ry Harris-Foulkes estimate = -439.31750434 Ry estimated scf accuracy < 0.00000037 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.1 total cpu time spent up to now is 79.6 secs total energy = -439.31750426 Ry Harris-Foulkes estimate = -439.31750427 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 1.7 total cpu time spent up to now is 83.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -35.8955 -35.8955 -14.8942 -14.8942 -14.3901 -14.3901 -14.3901 -14.3901 -1.3295 -1.3295 -1.3295 -1.3295 -0.5027 -0.5027 -0.4844 -0.4844 -0.4844 -0.4844 4.2694 4.2694 10.6580 10.6580 10.6580 10.6580 10.6592 10.6592 10.8116 10.8116 10.8116 10.8116 11.8702 11.8702 11.8702 11.8702 11.9781 11.9781 12.4780 12.4780 12.4780 12.4780 13.6472 13.6472 13.6528 13.6528 13.6528 13.6528 15.8644 15.8644 15.8644 15.8644 17.2592 17.2592 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 ( 2562 PWs) bands (ev): -35.8952 -35.8952 -14.8957 -14.8957 -14.3929 -14.3929 -14.3905 -14.3905 -1.3256 -1.3256 -1.3241 -1.3241 -0.4981 -0.4981 -0.4815 -0.4815 -0.4758 -0.4758 4.5243 4.5243 10.4983 10.4983 10.5635 10.5635 10.5672 10.5672 10.9712 10.9712 10.9790 10.9790 11.8217 11.8217 11.8573 11.8573 11.9563 11.9563 12.3241 12.3241 12.3328 12.3328 12.7981 12.7981 13.7668 13.7668 13.7812 13.7812 15.5673 15.5673 15.5850 15.5850 16.8651 16.8651 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 ( 2551 PWs) bands (ev): -35.8948 -35.8948 -14.8995 -14.8995 -14.3998 -14.3998 -14.3922 -14.3922 -1.3188 -1.3188 -1.3136 -1.3136 -0.4896 -0.4896 -0.4761 -0.4761 -0.4578 -0.4578 5.2576 5.2576 9.7614 9.7614 10.5195 10.5195 10.5218 10.5218 11.1869 11.1869 11.1907 11.1907 11.6371 11.6371 11.6857 11.6857 11.7613 11.7613 11.9132 11.9132 12.0692 12.0692 12.0733 12.0733 13.8816 13.8816 13.9122 13.9122 15.4414 15.4414 15.4434 15.4434 16.3216 16.3216 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 ( 2533 PWs) bands (ev): -35.8944 -35.8944 -14.9026 -14.9026 -14.4052 -14.4052 -14.3935 -14.3935 -1.3131 -1.3131 -1.3054 -1.3054 -0.4832 -0.4832 -0.4711 -0.4711 -0.4431 -0.4431 6.3016 6.3016 8.3915 8.3915 10.5367 10.5367 10.5409 10.5409 11.2761 11.2761 11.3610 11.3610 11.4343 11.4343 11.5212 11.5212 11.6121 11.6121 11.7898 11.7898 11.8934 11.8934 11.9614 11.9614 13.8524 13.8524 13.8756 13.8756 15.7331 15.7331 15.7375 15.7375 15.8124 15.8124 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 ( 2562 PWs) bands (ev): -35.8952 -35.8952 -14.8957 -14.8957 -14.3929 -14.3929 -14.3905 -14.3905 -1.3256 -1.3256 -1.3241 -1.3241 -0.4981 -0.4981 -0.4815 -0.4815 -0.4758 -0.4758 4.5243 4.5243 10.4983 10.4983 10.5635 10.5635 10.5672 10.5672 10.9712 10.9712 10.9790 10.9790 11.8217 11.8217 11.8573 11.8573 11.9563 11.9563 12.3241 12.3241 12.3328 12.3328 12.7981 12.7981 13.7668 13.7668 13.7812 13.7812 15.5673 15.5673 15.5850 15.5850 16.8651 16.8651 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 ( 2561 PWs) bands (ev): -35.8952 -35.8952 -14.8962 -14.8962 -14.3935 -14.3935 -14.3911 -14.3911 -1.3272 -1.3272 -1.3208 -1.3208 -0.4984 -0.4984 -0.4782 -0.4782 -0.4755 -0.4755 4.6075 4.6075 10.2092 10.2092 10.7499 10.7499 10.7501 10.7501 10.8710 10.8710 11.0195 11.0195 11.7246 11.7246 11.8655 11.8655 11.9410 11.9410 12.1921 12.1921 12.4731 12.4731 13.2629 13.2629 13.2814 13.2814 13.6181 13.6181 14.9967 14.9967 15.8022 15.8022 17.2289 17.2289 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 0.8010 0.8010 0.5096 0.5096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2538 PWs) bands (ev): -35.8948 -35.8948 -14.8991 -14.8991 -14.3985 -14.3985 -14.3927 -14.3927 -1.3227 -1.3227 -1.3128 -1.3128 -0.4936 -0.4936 -0.4730 -0.4730 -0.4626 -0.4626 5.1753 5.1753 9.8264 9.8264 10.6383 10.6383 10.7362 10.7362 11.0577 11.0577 11.1904 11.1904 11.4101 11.4101 11.8289 11.8289 11.8830 11.8830 12.0297 12.0297 12.2190 12.2190 12.3290 12.3290 13.2777 13.2777 13.9294 13.9294 14.6700 14.6700 15.6846 15.6846 16.7912 16.7912 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 0.5766 0.5766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2531 PWs) bands (ev): -35.8944 -35.8944 -14.9023 -14.9023 -14.4038 -14.4038 -14.3945 -14.3945 -1.3153 -1.3153 -1.3067 -1.3067 -0.4856 -0.4856 -0.4695 -0.4695 -0.4492 -0.4492 6.1183 6.1183 8.9308 8.9308 10.2977 10.2977 10.7088 10.7088 11.1906 11.1906 11.2571 11.2571 11.4068 11.4068 11.6449 11.6449 11.7638 11.7638 11.7887 11.7887 11.8986 11.8986 12.0711 12.0711 13.5366 13.5366 13.7009 13.7009 15.0495 15.0495 15.7631 15.7631 15.9803 15.9803 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 ( 2529 PWs) bands (ev): -35.8942 -35.8942 -14.9034 -14.9034 -14.4054 -14.4054 -14.3951 -14.3951 -1.3119 -1.3119 -1.3053 -1.3053 -0.4813 -0.4813 -0.4695 -0.4695 -0.4451 -0.4451 6.6810 6.6810 8.2944 8.2944 10.2678 10.2678 10.6156 10.6156 11.1731 11.1731 11.3313 11.3313 11.4333 11.4333 11.5740 11.5740 11.7118 11.7118 11.7559 11.7559 11.8636 11.8636 11.9944 11.9944 13.3984 13.3984 13.8296 13.8296 15.4240 15.4240 15.6797 15.6797 15.7932 15.7932 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2546 PWs) bands (ev): -35.8945 -35.8945 -14.9015 -14.9015 -14.4023 -14.4023 -14.3941 -14.3941 -1.3164 -1.3164 -1.3089 -1.3089 -0.4852 -0.4852 -0.4730 -0.4730 -0.4526 -0.4526 5.7798 5.7798 9.3719 9.3719 10.4465 10.4465 10.4873 10.4873 11.0957 11.0957 11.3564 11.3564 11.4403 11.4403 11.5228 11.5228 11.7484 11.7484 11.8825 11.8825 11.9707 11.9707 12.1711 12.1711 13.1125 13.1125 14.2456 14.2456 15.1282 15.1282 15.7628 15.7628 16.1792 16.1792 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 ( 2557 PWs) bands (ev): -35.8949 -35.8949 -14.8980 -14.8980 -14.3967 -14.3967 -14.3920 -14.3920 -1.3228 -1.3228 -1.3168 -1.3168 -0.4932 -0.4932 -0.4780 -0.4780 -0.4659 -0.4659 4.9372 4.9372 10.1431 10.1431 10.4508 10.4508 10.7630 10.7630 10.9688 10.9688 11.1749 11.1749 11.6886 11.6886 11.7544 11.7544 11.8584 11.8584 12.0473 12.0473 12.1370 12.1370 12.7828 12.7828 12.8514 12.8514 14.3768 14.3768 14.9628 14.9628 15.6667 15.6667 16.9615 16.9615 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 ( 2551 PWs) bands (ev): -35.8948 -35.8948 -14.8995 -14.8995 -14.3998 -14.3998 -14.3922 -14.3922 -1.3188 -1.3188 -1.3136 -1.3136 -0.4896 -0.4896 -0.4761 -0.4761 -0.4578 -0.4578 5.2576 5.2576 9.7614 9.7614 10.5195 10.5195 10.5218 10.5218 11.1869 11.1869 11.1907 11.1907 11.6371 11.6371 11.6857 11.6857 11.7613 11.7613 11.9132 11.9132 12.0692 12.0692 12.0733 12.0733 13.8816 13.8816 13.9122 13.9122 15.4414 15.4414 15.4434 15.4434 16.3216 16.3216 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 ( 2538 PWs) bands (ev): -35.8948 -35.8948 -14.8991 -14.8991 -14.3985 -14.3985 -14.3927 -14.3927 -1.3227 -1.3227 -1.3128 -1.3128 -0.4936 -0.4936 -0.4730 -0.4730 -0.4626 -0.4626 5.1753 5.1753 9.8264 9.8264 10.6383 10.6383 10.7362 10.7362 11.0577 11.0577 11.1904 11.1904 11.4101 11.4101 11.8289 11.8289 11.8830 11.8830 12.0297 12.0297 12.2190 12.2190 12.3290 12.3290 13.2777 13.2777 13.9294 13.9294 14.6700 14.6700 15.6846 15.6846 16.7912 16.7912 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 0.5766 0.5766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2550 PWs) bands (ev): -35.8945 -35.8945 -14.9007 -14.9007 -14.4007 -14.4007 -14.3940 -14.3940 -1.3246 -1.3246 -1.3088 -1.3088 -0.4975 -0.4975 -0.4668 -0.4668 -0.4597 -0.4597 5.5509 5.5509 9.4431 9.4431 10.9627 10.9627 10.9972 10.9972 11.0034 11.0034 11.0828 11.0828 11.1640 11.1640 11.8238 11.8238 11.8876 11.8876 12.1104 12.1104 12.4615 12.4615 12.6898 12.6898 12.7321 12.7321 13.5460 13.5460 13.7162 13.7162 15.6504 15.6504 16.8697 16.8697 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 ( 2545 PWs) bands (ev): -35.8942 -35.8942 -14.9029 -14.9029 -14.4037 -14.4037 -14.3960 -14.3960 -1.3207 -1.3207 -1.3059 -1.3059 -0.4939 -0.4939 -0.4663 -0.4663 -0.4507 -0.4507 6.2930 6.2930 9.0505 9.0505 10.3712 10.3712 11.0133 11.0133 11.0962 11.0962 11.1855 11.1855 11.3337 11.3337 11.7323 11.7323 11.8104 11.8104 11.9476 11.9476 12.0818 12.0818 12.2191 12.2191 13.0154 13.0154 13.2469 13.2469 14.0200 14.0200 15.6641 15.6641 16.1099 16.1099 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 0.9289 0.9289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2553 PWs) bands (ev): -35.8940 -35.8940 -14.9042 -14.9042 -14.4048 -14.4048 -14.3978 -14.3978 -1.3139 -1.3139 -1.3067 -1.3067 -0.4853 -0.4853 -0.4666 -0.4666 -0.4493 -0.4493 6.9742 6.9742 8.7732 8.7732 9.6751 9.6751 10.9167 10.9167 11.0191 11.0191 11.2238 11.2238 11.5079 11.5079 11.6686 11.6686 11.7014 11.7014 11.8184 11.8184 11.9132 11.9132 12.0388 12.0388 12.9366 12.9366 13.4669 13.4669 14.5171 14.5171 15.7184 15.7184 15.8908 15.8908 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 ( 2534 PWs) bands (ev): -35.8942 -35.8942 -14.9035 -14.9035 -14.4039 -14.4039 -14.3971 -14.3971 -1.3123 -1.3123 -1.3072 -1.3072 -0.4807 -0.4807 -0.4688 -0.4688 -0.4512 -0.4512 6.5769 6.5769 9.1911 9.1911 9.6306 9.6306 10.6533 10.6533 11.0143 11.0143 11.3091 11.3091 11.5148 11.5148 11.6137 11.6137 11.6513 11.6513 11.8095 11.8095 11.9274 11.9274 12.1633 12.1633 12.7806 12.7806 13.9371 13.9371 15.2344 15.2344 15.3538 15.3538 16.0896 16.0896 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 ( 2546 PWs) bands (ev): -35.8945 -35.8945 -14.9015 -14.9015 -14.4023 -14.4023 -14.3941 -14.3941 -1.3164 -1.3164 -1.3089 -1.3089 -0.4852 -0.4852 -0.4730 -0.4730 -0.4526 -0.4526 5.7798 5.7798 9.3719 9.3719 10.4465 10.4465 10.4873 10.4873 11.0957 11.0957 11.3564 11.3564 11.4403 11.4403 11.5228 11.5228 11.7484 11.7484 11.8825 11.8825 11.9707 11.9707 12.1711 12.1711 13.1125 13.1125 14.2456 14.2456 15.1282 15.1282 15.7628 15.7628 16.1792 16.1792 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 ( 2533 PWs) bands (ev): -35.8944 -35.8944 -14.9026 -14.9026 -14.4052 -14.4052 -14.3935 -14.3935 -1.3131 -1.3131 -1.3054 -1.3054 -0.4832 -0.4832 -0.4711 -0.4711 -0.4431 -0.4431 6.3016 6.3016 8.3915 8.3915 10.5367 10.5367 10.5409 10.5409 11.2761 11.2761 11.3610 11.3610 11.4343 11.4343 11.5212 11.5212 11.6121 11.6121 11.7898 11.7898 11.8934 11.8934 11.9614 11.9614 13.8524 13.8524 13.8756 13.8756 15.7331 15.7331 15.7375 15.7375 15.8124 15.8124 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 ( 2531 PWs) bands (ev): -35.8944 -35.8944 -14.9023 -14.9023 -14.4038 -14.4038 -14.3945 -14.3945 -1.3153 -1.3153 -1.3067 -1.3067 -0.4856 -0.4856 -0.4695 -0.4695 -0.4492 -0.4492 6.1183 6.1183 8.9308 8.9308 10.2977 10.2977 10.7088 10.7088 11.1906 11.1906 11.2571 11.2571 11.4068 11.4068 11.6449 11.6449 11.7638 11.7638 11.7887 11.7887 11.8986 11.8986 12.0711 12.0711 13.5366 13.5366 13.7009 13.7009 15.0495 15.0495 15.7631 15.7631 15.9803 15.9803 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 ( 2545 PWs) bands (ev): -35.8942 -35.8942 -14.9029 -14.9029 -14.4037 -14.4037 -14.3960 -14.3960 -1.3207 -1.3207 -1.3059 -1.3059 -0.4939 -0.4939 -0.4663 -0.4663 -0.4507 -0.4507 6.2930 6.2930 9.0505 9.0505 10.3712 10.3712 11.0133 11.0133 11.0962 11.0962 11.1855 11.1855 11.3337 11.3337 11.7323 11.7323 11.8104 11.8104 11.9476 11.9476 12.0818 12.0818 12.2191 12.2191 13.0154 13.0154 13.2469 13.2469 14.0200 14.0200 15.6641 15.6641 16.1099 16.1099 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 0.9289 0.9289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2514 PWs) bands (ev): -35.8940 -35.8940 -14.9037 -14.9037 -14.4053 -14.4053 -14.3962 -14.3962 -1.3230 -1.3230 -1.3049 -1.3049 -0.4982 -0.4982 -0.4684 -0.4684 -0.4433 -0.4433 6.7529 6.7529 8.6679 8.6679 10.5300 10.5300 11.0187 11.0187 11.1321 11.1321 11.2982 11.2982 11.3534 11.3534 11.6614 11.6614 11.6793 11.6793 12.1146 12.1146 12.4322 12.4322 12.4647 12.4647 12.5325 12.5325 12.8766 12.8766 13.4860 13.4860 15.5153 15.5153 16.0254 16.0254 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 ( 2542 PWs) bands (ev): -35.8940 -35.8940 -14.9044 -14.9044 -14.4055 -14.4055 -14.3975 -14.3975 -1.3200 -1.3200 -1.3056 -1.3056 -0.4942 -0.4942 -0.4687 -0.4687 -0.4438 -0.4438 7.0959 7.0959 8.5998 8.5998 10.1087 10.1087 10.9390 10.9390 11.1581 11.1581 11.2957 11.2957 11.5098 11.5098 11.6141 11.6141 11.6223 11.6223 12.0523 12.0523 12.0654 12.0654 12.1037 12.1037 12.7796 12.7796 12.9780 12.9780 13.8659 13.8659 15.7145 15.7145 15.8505 15.8505 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 ( 2553 PWs) bands (ev): -35.8940 -35.8940 -14.9042 -14.9042 -14.4048 -14.4048 -14.3978 -14.3978 -1.3139 -1.3139 -1.3067 -1.3067 -0.4853 -0.4853 -0.4666 -0.4666 -0.4493 -0.4493 6.9742 6.9742 8.7732 8.7732 9.6751 9.6751 10.9167 10.9167 11.0191 11.0191 11.2238 11.2238 11.5079 11.5079 11.6686 11.6686 11.7014 11.7014 11.8184 11.8184 11.9132 11.9132 12.0388 12.0388 12.9366 12.9366 13.4669 13.4669 14.5171 14.5171 15.7184 15.7184 15.8908 15.8908 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 ( 2529 PWs) bands (ev): -35.8942 -35.8942 -14.9034 -14.9034 -14.4054 -14.4054 -14.3951 -14.3951 -1.3119 -1.3119 -1.3053 -1.3053 -0.4813 -0.4813 -0.4695 -0.4695 -0.4451 -0.4451 6.6810 6.6810 8.2944 8.2944 10.2678 10.2678 10.6156 10.6156 11.1731 11.1731 11.3313 11.3313 11.4333 11.4333 11.5740 11.5740 11.7118 11.7118 11.7559 11.7559 11.8636 11.8636 11.9944 11.9944 13.3984 13.3984 13.8296 13.8296 15.4240 15.4240 15.6797 15.6797 15.7932 15.7932 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2538 PWs) bands (ev): -35.8948 -35.8948 -14.8991 -14.8991 -14.3985 -14.3985 -14.3927 -14.3927 -1.3227 -1.3227 -1.3128 -1.3128 -0.4936 -0.4936 -0.4730 -0.4730 -0.4626 -0.4626 5.1753 5.1753 9.8264 9.8264 10.6383 10.6383 10.7362 10.7362 11.0577 11.0577 11.1904 11.1904 11.4101 11.4101 11.8289 11.8289 11.8830 11.8830 12.0297 12.0297 12.2190 12.2190 12.3290 12.3290 13.2777 13.2777 13.9294 13.9294 14.6700 14.6700 15.6846 15.6846 16.7912 16.7912 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 0.5766 0.5766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2557 PWs) bands (ev): -35.8949 -35.8949 -14.8980 -14.8980 -14.3967 -14.3967 -14.3920 -14.3920 -1.3228 -1.3228 -1.3168 -1.3168 -0.4932 -0.4932 -0.4780 -0.4780 -0.4659 -0.4659 4.9372 4.9372 10.1431 10.1431 10.4508 10.4508 10.7630 10.7630 10.9688 10.9688 11.1749 11.1749 11.6886 11.6886 11.7544 11.7544 11.8584 11.8584 12.0473 12.0473 12.1370 12.1370 12.7828 12.7828 12.8514 12.8514 14.3768 14.3768 14.9628 14.9628 15.6667 15.6667 16.9615 16.9615 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 ( 2555 PWs) bands (ev): -35.8944 -35.8944 -14.9017 -14.9017 -14.4020 -14.4020 -14.3950 -14.3950 -1.3193 -1.3193 -1.3080 -1.3080 -0.4902 -0.4902 -0.4681 -0.4681 -0.4556 -0.4556 5.8438 5.8438 9.4300 9.4300 10.4355 10.4355 10.6878 10.6878 11.0461 11.0461 11.3169 11.3169 11.3397 11.3397 11.6994 11.6994 11.7488 11.7488 11.8849 11.8849 12.0675 12.0675 12.3798 12.3798 12.7604 12.7604 13.9908 13.9908 14.5359 14.5359 15.7424 15.7424 16.3121 16.3121 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 ( 2533 PWs) bands (ev): -35.8941 -35.8941 -14.9037 -14.9037 -14.4044 -14.4044 -14.3971 -14.3971 -1.3131 -1.3131 -1.3065 -1.3065 -0.4843 -0.4843 -0.4654 -0.4654 -0.4509 -0.4509 6.7091 6.7091 8.8417 8.8417 9.8660 9.8660 10.7617 10.7617 11.0540 11.0540 11.3366 11.3366 11.3999 11.3999 11.6243 11.6243 11.7071 11.7071 11.8194 11.8194 11.9252 11.9252 12.0876 12.0876 12.9993 12.9993 13.4877 13.4877 15.0563 15.0563 15.5442 15.5442 15.8739 15.8739 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 ( 2531 PWs) bands (ev): -35.8944 -35.8944 -14.9023 -14.9023 -14.4038 -14.4038 -14.3945 -14.3945 -1.3153 -1.3153 -1.3067 -1.3067 -0.4856 -0.4856 -0.4695 -0.4695 -0.4492 -0.4492 6.1183 6.1183 8.9308 8.9308 10.2977 10.2977 10.7088 10.7088 11.1906 11.1906 11.2571 11.2571 11.4068 11.4068 11.6449 11.6449 11.7638 11.7638 11.7887 11.7887 11.8986 11.8986 12.0711 12.0711 13.5366 13.5366 13.7009 13.7009 15.0495 15.0495 15.7631 15.7631 15.9803 15.9803 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 ( 2546 PWs) bands (ev): -35.8945 -35.8945 -14.9015 -14.9015 -14.4023 -14.4023 -14.3941 -14.3941 -1.3164 -1.3164 -1.3089 -1.3089 -0.4852 -0.4852 -0.4730 -0.4730 -0.4526 -0.4526 5.7798 5.7798 9.3719 9.3719 10.4465 10.4465 10.4873 10.4873 11.0957 11.0957 11.3564 11.3564 11.4403 11.4403 11.5228 11.5228 11.7484 11.7484 11.8825 11.8825 11.9707 11.9707 12.1711 12.1711 13.1125 13.1125 14.2456 14.2456 15.1282 15.1282 15.7628 15.7628 16.1792 16.1792 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 ( 2555 PWs) bands (ev): -35.8944 -35.8944 -14.9017 -14.9017 -14.4020 -14.4020 -14.3950 -14.3950 -1.3193 -1.3193 -1.3080 -1.3080 -0.4902 -0.4902 -0.4681 -0.4681 -0.4556 -0.4556 5.8438 5.8438 9.4300 9.4300 10.4355 10.4355 10.6878 10.6878 11.0461 11.0461 11.3169 11.3169 11.3397 11.3397 11.6994 11.6994 11.7488 11.7488 11.8849 11.8849 12.0675 12.0675 12.3798 12.3798 12.7604 12.7604 13.9908 13.9908 14.5359 14.5359 15.7424 15.7424 16.3121 16.3121 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 ( 2545 PWs) bands (ev): -35.8942 -35.8942 -14.9029 -14.9029 -14.4037 -14.4037 -14.3960 -14.3960 -1.3207 -1.3207 -1.3059 -1.3059 -0.4939 -0.4939 -0.4663 -0.4663 -0.4507 -0.4507 6.2930 6.2930 9.0505 9.0505 10.3712 10.3712 11.0133 11.0133 11.0962 11.0962 11.1855 11.1855 11.3337 11.3337 11.7323 11.7323 11.8104 11.8104 11.9476 11.9476 12.0818 12.0818 12.2191 12.2191 13.0154 13.0154 13.2469 13.2469 14.0200 14.0200 15.6641 15.6641 16.1099 16.1099 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 0.9289 0.9289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2534 PWs) bands (ev): -35.8940 -35.8940 -14.9041 -14.9041 -14.4047 -14.4047 -14.3978 -14.3978 -1.3175 -1.3175 -1.3060 -1.3060 -0.4911 -0.4911 -0.4656 -0.4656 -0.4481 -0.4481 6.9188 6.9188 8.8355 8.8355 9.9707 9.9707 10.9255 10.9255 11.1084 11.1084 11.2587 11.2587 11.4430 11.4430 11.6410 11.6410 11.7052 11.7052 11.8071 11.8071 12.0676 12.0676 12.2020 12.2020 12.7605 12.7605 12.9315 12.9315 14.4008 14.4008 15.7227 15.7227 15.7631 15.7631 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 ( 2534 PWs) bands (ev): -35.8940 -35.8940 -14.9045 -14.9045 -14.4041 -14.4041 -14.3992 -14.3992 -1.3122 -1.3122 -1.3080 -1.3080 -0.4863 -0.4863 -0.4620 -0.4620 -0.4524 -0.4524 7.1415 7.1415 9.1087 9.1087 9.3278 9.3278 10.8487 10.8487 11.0643 11.0643 11.2584 11.2584 11.4165 11.4165 11.6555 11.6555 11.6716 11.6716 11.7990 11.7990 12.0073 12.0073 12.0523 12.0523 12.7852 12.7852 13.0253 13.0253 14.9232 14.9232 15.4514 15.4514 15.9512 15.9512 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 ( 2533 PWs) bands (ev): -35.8941 -35.8941 -14.9037 -14.9037 -14.4044 -14.4044 -14.3971 -14.3971 -1.3131 -1.3131 -1.3065 -1.3065 -0.4843 -0.4843 -0.4654 -0.4654 -0.4509 -0.4509 6.7091 6.7091 8.8417 8.8417 9.8660 9.8660 10.7617 10.7617 11.0540 11.0540 11.3366 11.3366 11.3999 11.3999 11.6243 11.6243 11.7071 11.7071 11.8194 11.8194 11.9252 11.9252 12.0876 12.0876 12.9993 12.9993 13.4877 13.4877 15.0563 15.0563 15.5442 15.5442 15.8739 15.8739 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 ( 2529 PWs) bands (ev): -35.8942 -35.8942 -14.9034 -14.9034 -14.4054 -14.4054 -14.3951 -14.3951 -1.3119 -1.3119 -1.3053 -1.3053 -0.4813 -0.4813 -0.4695 -0.4695 -0.4451 -0.4451 6.6810 6.6810 8.2944 8.2944 10.2678 10.2678 10.6156 10.6156 11.1731 11.1731 11.3313 11.3313 11.4333 11.4333 11.5740 11.5740 11.7118 11.7118 11.7559 11.7559 11.8636 11.8636 11.9944 11.9944 13.3984 13.3984 13.8296 13.8296 15.4240 15.4240 15.6797 15.6797 15.7932 15.7932 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2533 PWs) bands (ev): -35.8941 -35.8941 -14.9037 -14.9037 -14.4044 -14.4044 -14.3971 -14.3971 -1.3131 -1.3131 -1.3065 -1.3065 -0.4843 -0.4843 -0.4654 -0.4654 -0.4509 -0.4509 6.7091 6.7091 8.8417 8.8417 9.8660 9.8660 10.7617 10.7617 11.0540 11.0540 11.3366 11.3366 11.3999 11.3999 11.6243 11.6243 11.7071 11.7071 11.8194 11.8194 11.9252 11.9252 12.0876 12.0876 12.9993 12.9993 13.4877 13.4877 15.0563 15.0563 15.5442 15.5442 15.8739 15.8739 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 ( 2534 PWs) bands (ev): -35.8940 -35.8940 -14.9041 -14.9041 -14.4047 -14.4047 -14.3978 -14.3978 -1.3175 -1.3175 -1.3060 -1.3060 -0.4911 -0.4911 -0.4656 -0.4656 -0.4481 -0.4481 6.9188 6.9188 8.8355 8.8355 9.9707 9.9707 10.9255 10.9255 11.1084 11.1084 11.2587 11.2587 11.4430 11.4430 11.6410 11.6410 11.7052 11.7052 11.8071 11.8071 12.0676 12.0676 12.2020 12.2020 12.7605 12.7605 12.9315 12.9315 14.4008 14.4008 15.7227 15.7227 15.7631 15.7631 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 ( 2542 PWs) bands (ev): -35.8940 -35.8940 -14.9044 -14.9044 -14.4055 -14.4055 -14.3975 -14.3975 -1.3200 -1.3200 -1.3056 -1.3056 -0.4942 -0.4942 -0.4687 -0.4687 -0.4438 -0.4438 7.0959 7.0959 8.5998 8.5998 10.1087 10.1087 10.9390 10.9390 11.1581 11.1581 11.2957 11.2957 11.5098 11.5098 11.6141 11.6141 11.6223 11.6223 12.0523 12.0523 12.0654 12.0654 12.1037 12.1037 12.7796 12.7796 12.9780 12.9780 13.8659 13.8659 15.7145 15.7145 15.8505 15.8507 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 ( 2553 PWs) bands (ev): -35.8940 -35.8940 -14.9042 -14.9042 -14.4048 -14.4048 -14.3978 -14.3978 -1.3139 -1.3139 -1.3067 -1.3067 -0.4853 -0.4853 -0.4666 -0.4666 -0.4493 -0.4493 6.9742 6.9742 8.7732 8.7732 9.6751 9.6751 10.9167 10.9167 11.0191 11.0191 11.2238 11.2238 11.5079 11.5079 11.6686 11.6686 11.7014 11.7014 11.8184 11.8184 11.9132 11.9132 12.0388 12.0388 12.9366 12.9366 13.4669 13.4669 14.5171 14.5171 15.7184 15.7184 15.8908 15.8908 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 ( 2533 PWs) bands (ev): -35.8941 -35.8941 -14.9037 -14.9037 -14.4044 -14.4044 -14.3971 -14.3971 -1.3131 -1.3131 -1.3065 -1.3065 -0.4843 -0.4843 -0.4654 -0.4654 -0.4509 -0.4509 6.7091 6.7091 8.8417 8.8417 9.8660 9.8660 10.7617 10.7617 11.0540 11.0540 11.3366 11.3366 11.3999 11.3999 11.6243 11.6243 11.7071 11.7071 11.8194 11.8194 11.9252 11.9252 12.0876 12.0876 12.9993 12.9993 13.4877 13.4877 15.0563 15.0563 15.5442 15.5442 15.8739 15.8739 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 ( 2534 PWs) bands (ev): -35.8942 -35.8942 -14.9035 -14.9035 -14.4039 -14.4039 -14.3971 -14.3971 -1.3123 -1.3123 -1.3072 -1.3072 -0.4807 -0.4807 -0.4688 -0.4688 -0.4512 -0.4512 6.5769 6.5769 9.1911 9.1911 9.6306 9.6306 10.6533 10.6533 11.0143 11.0143 11.3091 11.3091 11.5148 11.5148 11.6137 11.6137 11.6513 11.6513 11.8095 11.8095 11.9274 11.9274 12.1633 12.1633 12.7806 12.7806 13.9371 13.9371 15.2344 15.2344 15.3538 15.3538 16.0896 16.0896 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 ( 2534 PWs) bands (ev): -35.8940 -35.8940 -14.9045 -14.9045 -14.4041 -14.4041 -14.3992 -14.3992 -1.3122 -1.3122 -1.3080 -1.3080 -0.4863 -0.4863 -0.4620 -0.4620 -0.4524 -0.4524 7.1415 7.1415 9.1087 9.1087 9.3278 9.3278 10.8487 10.8487 11.0643 11.0643 11.2584 11.2584 11.4165 11.4165 11.6555 11.6555 11.6716 11.6716 11.7990 11.7990 12.0073 12.0073 12.0523 12.0523 12.7852 12.7852 13.0253 13.0253 14.9232 14.9232 15.4514 15.4514 15.9512 15.9512 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 13.2819 ev ! total energy = -439.31750426 Ry Harris-Foulkes estimate = -439.31750426 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.88947845 Ry hartree contribution = 85.94446712 Ry xc contribution = -147.42193908 Ry ewald contribution = -299.95038062 Ry smearing contrib. (-TS) = -0.00017323 Ry convergence has been achieved in 16 iterations Writing output data file ScInNi2.save init_run : 1.78s CPU 1.89s WALL ( 1 calls) electrons : 76.78s CPU 78.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.55s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 64.38s CPU 65.67s WALL ( 16 calls) sum_band : 10.94s CPU 11.09s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.06s CPU 0.06s WALL ( 17 calls) newd : 1.36s CPU 1.40s WALL ( 17 calls) mix_rho : 0.04s CPU 0.04s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 1452 calls) cegterg : 62.33s CPU 63.27s WALL ( 704 calls) Called by sum_band: sum_band:bec : 2.97s CPU 2.98s WALL ( 704 calls) addusdens : 0.87s CPU 0.88s WALL ( 16 calls) Called by *egterg: h_psi : 37.81s CPU 38.49s WALL ( 3404 calls) s_psi : 2.50s CPU 2.43s WALL ( 3404 calls) g_psi : 0.08s CPU 0.06s WALL ( 2656 calls) cdiaghg : 18.80s CPU 19.30s WALL ( 3360 calls) cegterg:over : 1.46s CPU 1.47s WALL ( 2656 calls) cegterg:upda : 1.20s CPU 1.09s WALL ( 2656 calls) cegterg:last : 0.52s CPU 0.46s WALL ( 744 calls) cdiaghg:chol : 1.07s CPU 1.09s WALL ( 3360 calls) cdiaghg:inve : 0.63s CPU 0.68s WALL ( 3360 calls) cdiaghg:para : 1.00s CPU 1.11s WALL ( 6720 calls) Called by h_psi: h_psi:vloc : 32.90s CPU 33.44s WALL ( 3404 calls) h_psi:vnl : 4.86s CPU 4.99s WALL ( 3404 calls) add_vuspsi : 2.64s CPU 2.75s WALL ( 3404 calls) General routines calbec : 2.87s CPU 2.91s WALL ( 4108 calls) fft : 0.17s CPU 0.15s WALL ( 511 calls) ffts : 0.02s CPU 0.02s WALL ( 132 calls) fftw : 36.52s CPU 36.81s WALL ( 482208 calls) interpolate : 0.06s CPU 0.06s WALL ( 132 calls) Parallel routines fft_scatter : 13.40s CPU 13.53s WALL ( 482851 calls) PWSCF : 1m22.68s CPU 1m25.80s WALL This run was terminated on: 19:35:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=