Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:25:49 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 Sn.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 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 35 25 7 836 504 81 Max 36 26 8 842 524 86 Sum 1285 925 271 30155 18499 2975 bravais-lattice index = 14 lattice parameter (alat) = 8.3381 a.u. unit-cell volume = 409.9117 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 8.338126 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 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: 30155 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18499 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 140, 56) NL pseudopotentials 0.15 Mb ( 70, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 837) G-vector shells 0.00 Mb ( 244) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 140, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 45.99659, renormalised to 46.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 8.6 secs total energy = -488.33065008 Ry Harris-Foulkes estimate = -489.55407294 Ry estimated scf accuracy < 1.41898989 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 5.2 total cpu time spent up to now is 15.7 secs total energy = -484.42199078 Ry Harris-Foulkes estimate = -494.46189153 Ry estimated scf accuracy < 59.84811621 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 3.7 total cpu time spent up to now is 21.7 secs total energy = -489.36534894 Ry Harris-Foulkes estimate = -489.39599051 Ry estimated scf accuracy < 0.22639237 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 1.0 total cpu time spent up to now is 24.9 secs total energy = -489.33435451 Ry Harris-Foulkes estimate = -489.37035729 Ry estimated scf accuracy < 0.12846710 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 2.6 total cpu time spent up to now is 28.8 secs total energy = -489.35202916 Ry Harris-Foulkes estimate = -489.35258395 Ry estimated scf accuracy < 0.00273358 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-06, avg # of iterations = 5.0 total cpu time spent up to now is 34.8 secs total energy = -489.35242251 Ry Harris-Foulkes estimate = -489.35286787 Ry estimated scf accuracy < 0.00087351 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 3.0 total cpu time spent up to now is 39.6 secs total energy = -489.35262031 Ry Harris-Foulkes estimate = -489.35277451 Ry estimated scf accuracy < 0.00052581 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.7 total cpu time spent up to now is 43.1 secs total energy = -489.35268220 Ry Harris-Foulkes estimate = -489.35268425 Ry estimated scf accuracy < 0.00000407 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-09, avg # of iterations = 4.3 total cpu time spent up to now is 49.1 secs total energy = -489.35268593 Ry Harris-Foulkes estimate = -489.35268619 Ry estimated scf accuracy < 0.00000136 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 52.4 secs total energy = -489.35268570 Ry Harris-Foulkes estimate = -489.35268596 Ry estimated scf accuracy < 0.00000079 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.6 total cpu time spent up to now is 56.4 secs total energy = -489.35268580 Ry Harris-Foulkes estimate = -489.35268581 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-11, avg # of iterations = 3.7 total cpu time spent up to now is 61.5 secs total energy = -489.35268581 Ry Harris-Foulkes estimate = -489.35268581 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 2.2 total cpu time spent up to now is 65.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -46.1959 -46.1959 -20.5384 -20.5384 -12.8423 -12.8423 -12.8423 -12.8423 -6.1709 -6.1709 -6.1709 -6.1709 -5.1442 -5.1442 -5.1442 -5.1442 -5.1433 -5.1433 4.8438 4.8438 12.3331 12.3331 12.5985 12.5985 12.5985 12.5985 12.6589 12.6589 12.6589 12.6589 13.8018 13.8018 13.8018 13.8018 13.9309 13.9309 14.7791 14.7791 14.7791 14.7791 15.0815 15.0815 15.0815 15.0815 15.1739 15.1739 18.0175 18.0175 18.0913 18.0913 18.0913 18.0913 18.4214 18.4214 18.4555 18.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2286 PWs) bands (ev): -46.1958 -46.1958 -20.5395 -20.5395 -12.8485 -12.8485 -12.8442 -12.8442 -6.1687 -6.1687 -6.1685 -6.1685 -5.1428 -5.1428 -5.1417 -5.1417 -5.1403 -5.1403 5.1103 5.1103 12.0378 12.0378 12.2564 12.2564 12.2946 12.2946 12.9461 12.9461 13.0056 13.0056 13.7072 13.7072 13.7418 13.7418 13.8325 13.8325 14.3995 14.3995 14.5133 14.5133 14.5141 14.5141 15.3549 15.3549 15.4106 15.4106 17.3566 17.3566 17.4920 17.4920 17.6158 17.6158 19.3608 19.3608 19.5497 19.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2289 PWs) bands (ev): -46.1956 -46.1956 -20.5418 -20.5418 -12.8620 -12.8620 -12.8482 -12.8482 -6.1638 -6.1638 -6.1632 -6.1632 -5.1400 -5.1400 -5.1379 -5.1379 -5.1315 -5.1315 5.8627 5.8627 10.7952 10.7952 11.9840 11.9840 12.0584 12.0584 13.2163 13.2163 13.2876 13.2876 13.2891 13.2891 13.6528 13.6528 13.6976 13.6976 14.0835 14.0835 14.2326 14.2326 14.2459 14.2459 15.5677 15.5677 15.6269 15.6269 17.3021 17.3021 17.4442 17.4442 17.5116 17.5116 19.3993 19.3993 20.8694 20.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2316 PWs) bands (ev): -46.1954 -46.1954 -20.5439 -20.5439 -12.8729 -12.8729 -12.8517 -12.8517 -6.1598 -6.1598 -6.1588 -6.1588 -5.1378 -5.1378 -5.1347 -5.1347 -5.1244 -5.1244 6.8758 6.8758 9.2931 9.2931 11.8642 11.8642 11.9332 11.9332 13.2287 13.2287 13.3570 13.3570 13.3605 13.3605 13.6821 13.6821 13.7096 13.7096 13.9023 13.9023 14.0650 14.0650 14.1170 14.1170 15.5808 15.5808 15.6491 15.6491 17.5099 17.5099 17.8498 17.8498 18.0346 18.0346 18.0540 18.0540 19.7653 19.7653 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 0.9999 0.9999 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 ( 2286 PWs) bands (ev): -46.1958 -46.1958 -20.5395 -20.5395 -12.8485 -12.8485 -12.8442 -12.8442 -6.1687 -6.1687 -6.1685 -6.1685 -5.1428 -5.1428 -5.1417 -5.1417 -5.1403 -5.1403 5.1103 5.1103 12.0378 12.0378 12.2564 12.2564 12.2946 12.2946 12.9461 12.9461 13.0056 13.0056 13.7072 13.7072 13.7418 13.7418 13.8325 13.8325 14.3995 14.3995 14.5133 14.5133 14.5141 14.5141 15.3549 15.3549 15.4106 15.4106 17.3566 17.3566 17.4920 17.4920 17.6158 17.6158 19.3608 19.3608 19.5497 19.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2293 PWs) bands (ev): -46.1958 -46.1958 -20.5399 -20.5399 -12.8500 -12.8500 -12.8449 -12.8449 -6.1702 -6.1702 -6.1663 -6.1663 -5.1441 -5.1441 -5.1401 -5.1401 -5.1393 -5.1393 5.1950 5.1950 11.6169 11.6169 12.4864 12.4864 12.6713 12.6713 12.7671 12.7671 13.0113 13.0113 13.4327 13.4327 13.8438 13.8438 13.9541 13.9541 14.3829 14.3829 14.6240 14.6240 14.6926 14.6926 14.7756 14.7756 15.4012 15.4012 16.5022 16.5022 17.9743 17.9743 18.4054 18.4054 18.9853 18.9853 19.2712 19.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2300 PWs) bands (ev): -46.1956 -46.1956 -20.5417 -20.5417 -12.8598 -12.8598 -12.8486 -12.8486 -6.1675 -6.1675 -6.1623 -6.1623 -5.1424 -5.1424 -5.1370 -5.1370 -5.1336 -5.1336 5.7702 5.7702 10.9420 10.9420 12.1411 12.1411 12.4152 12.4152 13.0562 13.0562 13.0818 13.0818 13.2733 13.2733 13.7459 13.7459 13.8989 13.8989 14.1058 14.1058 14.2249 14.2249 14.3434 14.3434 15.0311 15.0311 15.6767 15.6767 16.3577 16.3577 17.7658 17.7658 18.2568 18.2568 19.5915 19.5915 20.0074 20.0074 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 0.9996 0.9996 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 0.4666 ( 2299 PWs) bands (ev): -46.1954 -46.1954 -20.5436 -20.5436 -12.8698 -12.8698 -12.8529 -12.8529 -6.1626 -6.1626 -6.1595 -6.1595 -5.1391 -5.1391 -5.1345 -5.1345 -5.1277 -5.1277 6.6795 6.6795 9.8486 9.8486 11.6220 11.6220 12.1617 12.1617 13.0566 13.0566 13.2581 13.2581 13.4017 13.4017 13.6908 13.6908 13.8293 13.8293 13.9023 13.9023 14.0497 14.0497 14.2378 14.2378 15.3234 15.3234 15.5298 15.5298 16.7908 16.7908 17.9521 17.9521 18.1612 18.1612 18.5809 18.5809 19.5571 19.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2309 PWs) bands (ev): -46.1954 -46.1954 -20.5443 -20.5443 -12.8730 -12.8730 -12.8545 -12.8545 -6.1603 -6.1603 -6.1589 -6.1589 -5.1375 -5.1375 -5.1340 -5.1340 -5.1257 -5.1257 7.1676 7.1676 9.2586 9.2586 11.5666 11.5666 11.9673 11.9673 13.0743 13.0743 13.3068 13.3068 13.4126 13.4126 13.7598 13.7598 13.8409 13.8409 13.8773 13.8773 14.0044 14.0044 14.1260 14.1260 15.2943 15.2943 15.6097 15.6097 17.2039 17.2039 17.7466 17.7466 17.9470 17.9470 18.8618 18.8618 19.2933 19.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2306 PWs) bands (ev): -46.1955 -46.1955 -20.5431 -20.5431 -12.8670 -12.8670 -12.8520 -12.8520 -6.1638 -6.1638 -6.1597 -6.1597 -5.1388 -5.1388 -5.1362 -5.1362 -5.1288 -5.1288 6.3693 6.3693 10.2823 10.2823 11.8112 11.8112 11.9052 11.9052 13.0296 13.0296 13.3254 13.3254 13.3961 13.3961 13.5831 13.5831 13.8762 13.8762 13.9406 13.9406 14.1269 14.1269 14.2183 14.2183 15.0763 15.0763 15.9638 15.9638 17.0311 17.0311 17.8425 17.8425 18.2136 18.2136 18.4595 18.4595 19.6082 19.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2291 PWs) bands (ev): -46.1957 -46.1957 -20.5409 -20.5409 -12.8561 -12.8561 -12.8473 -12.8473 -6.1675 -6.1675 -6.1640 -6.1640 -5.1413 -5.1413 -5.1398 -5.1398 -5.1350 -5.1350 5.5344 5.5344 11.3862 11.3862 11.9712 11.9712 12.4410 12.4410 12.9185 12.9185 13.2817 13.2817 13.3279 13.3279 13.5736 13.5736 13.9082 13.9082 14.2127 14.2127 14.3201 14.3201 14.3327 14.3327 14.9143 14.9143 16.1167 16.1167 16.6297 16.6297 17.6249 17.6249 18.2882 18.2882 19.0574 19.0574 20.1541 20.1541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2289 PWs) bands (ev): -46.1956 -46.1956 -20.5418 -20.5418 -12.8620 -12.8620 -12.8482 -12.8482 -6.1638 -6.1638 -6.1632 -6.1632 -5.1400 -5.1400 -5.1379 -5.1379 -5.1315 -5.1315 5.8627 5.8627 10.7952 10.7952 11.9840 11.9840 12.0584 12.0584 13.2163 13.2163 13.2876 13.2876 13.2891 13.2891 13.6528 13.6528 13.6976 13.6976 14.0835 14.0835 14.2326 14.2326 14.2459 14.2459 15.5677 15.5677 15.6269 15.6269 17.3021 17.3021 17.4442 17.4442 17.5116 17.5116 19.3993 19.3993 20.8694 20.8694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2300 PWs) bands (ev): -46.1956 -46.1956 -20.5417 -20.5417 -12.8598 -12.8598 -12.8486 -12.8486 -6.1675 -6.1675 -6.1623 -6.1623 -5.1424 -5.1424 -5.1370 -5.1370 -5.1336 -5.1336 5.7702 5.7702 10.9420 10.9420 12.1411 12.1411 12.4152 12.4152 13.0562 13.0562 13.0818 13.0818 13.2733 13.2733 13.7459 13.7459 13.8989 13.8989 14.1058 14.1058 14.2249 14.2249 14.3434 14.3434 15.0311 15.0311 15.6767 15.6767 16.3577 16.3577 17.7658 17.7658 18.2568 18.2568 19.5915 19.5915 20.0074 20.0074 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 0.9996 0.9996 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 0.2333 ( 2305 PWs) bands (ev): -46.1955 -46.1955 -20.5427 -20.5427 -12.8640 -12.8640 -12.8504 -12.8504 -6.1688 -6.1688 -6.1611 -6.1611 -5.1445 -5.1445 -5.1349 -5.1349 -5.1327 -5.1327 6.1154 6.1154 10.5058 10.5058 12.5376 12.5376 12.6423 12.6423 12.8654 12.8654 13.0356 13.0356 13.1061 13.1061 13.9542 13.9542 14.0138 14.0138 14.0287 14.0287 14.1623 14.1623 14.3304 14.3304 14.7617 14.7617 15.4638 15.4638 15.5466 15.5466 17.6785 17.6785 18.6526 18.6526 19.1926 19.1926 19.6167 19.6167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2313 PWs) bands (ev): -46.1954 -46.1954 -20.5442 -20.5442 -12.8694 -12.8694 -12.8545 -12.8545 -6.1663 -6.1663 -6.1607 -6.1607 -5.1427 -5.1427 -5.1350 -5.1350 -5.1293 -5.1293 6.7609 6.7609 10.1407 10.1407 11.6989 11.6989 12.6199 12.6199 12.7898 12.7898 13.2093 13.2093 13.2622 13.2622 13.7130 13.7130 13.7873 13.7873 13.9899 13.9899 14.1619 14.1619 14.3525 14.3525 14.9690 14.9690 15.2580 15.2580 15.7754 15.7754 17.7078 17.7078 18.2633 18.2633 18.8458 18.8458 19.3282 19.3282 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 0.6184 0.6184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2306 PWs) bands (ev): -46.1953 -46.1953 -20.5449 -20.5449 -12.8709 -12.8709 -12.8587 -12.8587 -6.1620 -6.1620 -6.1615 -6.1615 -5.1389 -5.1389 -5.1347 -5.1347 -5.1283 -5.1283 7.2896 7.2896 9.9502 9.9502 10.9248 10.9248 12.3167 12.3167 12.6944 12.6944 13.2527 13.2527 13.5034 13.5034 13.7423 13.7423 13.7894 13.7894 13.9613 13.9613 14.0717 14.0717 14.1988 14.1988 15.0691 15.0691 15.3460 15.3460 16.1634 16.1634 17.9068 17.9068 18.1185 18.1185 18.6524 18.6524 18.9506 18.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2309 PWs) bands (ev): -46.1954 -46.1954 -20.5445 -20.5445 -12.8698 -12.8698 -12.8576 -12.8576 -6.1629 -6.1629 -6.1590 -6.1590 -5.1379 -5.1379 -5.1342 -5.1342 -5.1284 -5.1284 7.0545 7.0545 10.0289 10.0289 11.0152 11.0152 12.0147 12.0147 12.8333 12.8333 13.2810 13.2810 13.6534 13.6534 13.6668 13.6668 13.7922 13.7922 13.9473 13.9473 14.0977 14.0977 14.1207 14.1207 14.9823 14.9823 15.7157 15.7157 16.9252 16.9252 17.3975 17.3975 18.2214 18.2214 18.5984 18.5984 19.8139 19.8139 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 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2306 PWs) bands (ev): -46.1955 -46.1955 -20.5431 -20.5431 -12.8670 -12.8670 -12.8520 -12.8520 -6.1638 -6.1638 -6.1597 -6.1597 -5.1388 -5.1388 -5.1362 -5.1362 -5.1288 -5.1288 6.3693 6.3693 10.2823 10.2823 11.8112 11.8112 11.9052 11.9052 13.0296 13.0296 13.3254 13.3254 13.3961 13.3961 13.5831 13.5831 13.8762 13.8762 13.9406 13.9406 14.1269 14.1269 14.2183 14.2183 15.0763 15.0763 15.9638 15.9638 17.0311 17.0311 17.8425 17.8425 18.2136 18.2136 18.4595 18.4595 19.6082 19.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2316 PWs) bands (ev): -46.1954 -46.1954 -20.5439 -20.5439 -12.8729 -12.8729 -12.8517 -12.8517 -6.1598 -6.1598 -6.1588 -6.1588 -5.1378 -5.1378 -5.1347 -5.1347 -5.1244 -5.1244 6.8758 6.8758 9.2931 9.2931 11.8642 11.8642 11.9332 11.9332 13.2287 13.2287 13.3570 13.3570 13.3605 13.3605 13.6821 13.6821 13.7096 13.7096 13.9023 13.9023 14.0650 14.0650 14.1170 14.1170 15.5808 15.5808 15.6491 15.6491 17.5099 17.5099 17.8498 17.8498 18.0346 18.0346 18.0540 18.0540 19.7653 19.7653 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 0.9999 0.9999 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 ( 2299 PWs) bands (ev): -46.1954 -46.1954 -20.5436 -20.5436 -12.8698 -12.8698 -12.8529 -12.8529 -6.1626 -6.1626 -6.1595 -6.1595 -5.1391 -5.1391 -5.1345 -5.1345 -5.1277 -5.1277 6.6795 6.6795 9.8486 9.8486 11.6220 11.6220 12.1617 12.1617 13.0566 13.0566 13.2581 13.2581 13.4017 13.4017 13.6908 13.6908 13.8293 13.8293 13.9023 13.9023 14.0497 14.0497 14.2378 14.2378 15.3234 15.3234 15.5298 15.5298 16.7908 16.7908 17.9521 17.9521 18.1612 18.1612 18.5809 18.5809 19.5571 19.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2313 PWs) bands (ev): -46.1954 -46.1954 -20.5442 -20.5442 -12.8694 -12.8694 -12.8545 -12.8545 -6.1663 -6.1663 -6.1607 -6.1607 -5.1427 -5.1427 -5.1350 -5.1350 -5.1293 -5.1293 6.7609 6.7609 10.1407 10.1407 11.6989 11.6989 12.6199 12.6199 12.7898 12.7898 13.2093 13.2093 13.2622 13.2622 13.7130 13.7130 13.7873 13.7873 13.9899 13.9899 14.1619 14.1619 14.3525 14.3525 14.9690 14.9690 15.2580 15.2580 15.7754 15.7754 17.7078 17.7078 18.2633 18.2633 18.8458 18.8458 19.3282 19.3282 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 0.6184 0.6184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2301 PWs) bands (ev): -46.1953 -46.1953 -20.5446 -20.5446 -12.8718 -12.8718 -12.8547 -12.8547 -6.1678 -6.1678 -6.1619 -6.1619 -5.1449 -5.1449 -5.1374 -5.1374 -5.1273 -5.1273 7.0291 7.0291 10.0556 10.0556 11.9788 11.9788 12.5704 12.5704 12.8137 12.8137 13.0738 13.0738 13.2883 13.2883 13.5968 13.5968 13.6192 13.6192 14.1644 14.1644 14.3240 14.3240 14.4941 14.4941 14.7546 14.7546 15.0502 15.0502 15.4361 15.4361 17.3913 17.3913 18.0571 18.0571 18.3697 18.3697 18.6134 18.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2308 PWs) bands (ev): -46.1953 -46.1953 -20.5450 -20.5450 -12.8719 -12.8719 -12.8573 -12.8573 -6.1659 -6.1659 -6.1623 -6.1623 -5.1427 -5.1427 -5.1376 -5.1376 -5.1271 -5.1271 7.2479 7.2479 10.1613 10.1613 11.3504 11.3504 12.3667 12.3667 12.7513 12.7513 13.2724 13.2724 13.3045 13.3045 13.6087 13.6087 13.6343 13.6343 14.0997 14.0997 14.2622 14.2622 14.3283 14.3283 14.9778 14.9778 15.0336 15.0336 15.6451 15.6451 17.6824 17.6824 18.1106 18.1106 18.3427 18.3427 18.3930 18.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2306 PWs) bands (ev): -46.1953 -46.1953 -20.5449 -20.5449 -12.8709 -12.8709 -12.8587 -12.8587 -6.1620 -6.1620 -6.1615 -6.1615 -5.1389 -5.1389 -5.1347 -5.1347 -5.1283 -5.1283 7.2896 7.2896 9.9502 9.9502 10.9248 10.9248 12.3167 12.3167 12.6944 12.6944 13.2527 13.2527 13.5034 13.5034 13.7423 13.7423 13.7894 13.7894 13.9613 13.9613 14.0717 14.0717 14.1988 14.1988 15.0691 15.0691 15.3460 15.3460 16.1634 16.1634 17.9068 17.9068 18.1185 18.1185 18.6524 18.6524 18.9506 18.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2309 PWs) bands (ev): -46.1954 -46.1954 -20.5443 -20.5443 -12.8730 -12.8730 -12.8545 -12.8545 -6.1603 -6.1603 -6.1589 -6.1589 -5.1375 -5.1375 -5.1340 -5.1340 -5.1257 -5.1257 7.1676 7.1676 9.2586 9.2586 11.5666 11.5666 11.9673 11.9673 13.0743 13.0743 13.3068 13.3068 13.4126 13.4126 13.7598 13.7598 13.8409 13.8409 13.8773 13.8773 14.0044 14.0044 14.1260 14.1260 15.2943 15.2943 15.6097 15.6097 17.2039 17.2039 17.7466 17.7466 17.9470 17.9470 18.8618 18.8618 19.2933 19.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2300 PWs) bands (ev): -46.1956 -46.1956 -20.5417 -20.5417 -12.8598 -12.8598 -12.8486 -12.8486 -6.1675 -6.1675 -6.1623 -6.1623 -5.1424 -5.1424 -5.1370 -5.1370 -5.1336 -5.1336 5.7702 5.7702 10.9420 10.9420 12.1411 12.1411 12.4152 12.4152 13.0562 13.0562 13.0818 13.0818 13.2733 13.2733 13.7459 13.7459 13.8989 13.8989 14.1058 14.1058 14.2249 14.2249 14.3434 14.3434 15.0311 15.0311 15.6767 15.6767 16.3577 16.3577 17.7658 17.7658 18.2568 18.2568 19.5915 19.5915 20.0074 20.0074 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2291 PWs) bands (ev): -46.1957 -46.1957 -20.5409 -20.5409 -12.8561 -12.8561 -12.8473 -12.8473 -6.1675 -6.1675 -6.1640 -6.1640 -5.1413 -5.1413 -5.1398 -5.1398 -5.1350 -5.1350 5.5344 5.5344 11.3862 11.3862 11.9712 11.9712 12.4410 12.4410 12.9185 12.9185 13.2817 13.2817 13.3279 13.3279 13.5736 13.5736 13.9082 13.9082 14.2127 14.2127 14.3201 14.3201 14.3327 14.3327 14.9143 14.9143 16.1167 16.1167 16.6297 16.6297 17.6249 17.6249 18.2882 18.2882 19.0574 19.0574 20.1541 20.1541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2307 PWs) bands (ev): -46.1955 -46.1955 -20.5433 -20.5433 -12.8664 -12.8664 -12.8530 -12.8530 -6.1657 -6.1657 -6.1600 -6.1600 -5.1412 -5.1412 -5.1347 -5.1347 -5.1305 -5.1305 6.4068 6.4068 10.3952 10.3952 11.7930 11.7930 12.1298 12.1298 12.9890 12.9890 13.2239 13.2239 13.4235 13.4235 13.5692 13.5692 13.9074 13.9074 14.0018 14.0018 14.1132 14.1132 14.2762 14.2762 14.9250 14.9250 15.7541 15.7541 16.2855 16.2855 17.8534 17.8534 18.3525 18.3525 19.0238 19.0238 19.2793 19.2793 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 0.8859 0.8859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2306 PWs) bands (ev): -46.1953 -46.1953 -20.5446 -20.5446 -12.8706 -12.8706 -12.8575 -12.8575 -6.1626 -6.1626 -6.1598 -6.1598 -5.1389 -5.1389 -5.1332 -5.1332 -5.1288 -5.1288 7.1391 7.1391 9.8483 9.8483 11.1888 11.1888 12.0580 12.0580 12.8793 12.8793 13.3474 13.3474 13.4175 13.4175 13.6881 13.6881 13.8569 13.8569 13.9348 13.9348 14.0451 14.0451 14.2071 14.2071 15.0740 15.0740 15.3891 15.3891 16.8268 16.8268 17.4376 17.4376 18.0662 18.0662 18.7818 18.7818 19.3913 19.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2299 PWs) bands (ev): -46.1954 -46.1954 -20.5436 -20.5436 -12.8698 -12.8698 -12.8529 -12.8529 -6.1626 -6.1626 -6.1595 -6.1595 -5.1391 -5.1391 -5.1345 -5.1345 -5.1277 -5.1277 6.6795 6.6795 9.8486 9.8486 11.6220 11.6220 12.1617 12.1617 13.0566 13.0566 13.2581 13.2581 13.4017 13.4017 13.6908 13.6908 13.8293 13.8293 13.9023 13.9023 14.0497 14.0497 14.2378 14.2378 15.3234 15.3234 15.5298 15.5298 16.7908 16.7908 17.9521 17.9521 18.1612 18.1612 18.5809 18.5809 19.5571 19.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2306 PWs) bands (ev): -46.1955 -46.1955 -20.5431 -20.5431 -12.8670 -12.8670 -12.8520 -12.8520 -6.1638 -6.1638 -6.1597 -6.1597 -5.1388 -5.1388 -5.1362 -5.1362 -5.1288 -5.1288 6.3693 6.3693 10.2823 10.2823 11.8112 11.8112 11.9052 11.9052 13.0296 13.0296 13.3254 13.3254 13.3961 13.3961 13.5831 13.5831 13.8762 13.8762 13.9406 13.9406 14.1269 14.1269 14.2183 14.2183 15.0763 15.0763 15.9638 15.9638 17.0311 17.0311 17.8425 17.8425 18.2136 18.2136 18.4595 18.4595 19.6082 19.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2307 PWs) bands (ev): -46.1955 -46.1955 -20.5433 -20.5433 -12.8664 -12.8664 -12.8530 -12.8530 -6.1657 -6.1657 -6.1600 -6.1600 -5.1412 -5.1412 -5.1347 -5.1347 -5.1305 -5.1305 6.4068 6.4068 10.3952 10.3952 11.7930 11.7930 12.1298 12.1298 12.9890 12.9890 13.2239 13.2239 13.4235 13.4235 13.5692 13.5692 13.9074 13.9074 14.0018 14.0018 14.1132 14.1132 14.2762 14.2762 14.9250 14.9250 15.7541 15.7541 16.2855 16.2855 17.8534 17.8534 18.3525 18.3525 19.0238 19.0238 19.2793 19.2793 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 0.8859 0.8859 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 0.2916 ( 2313 PWs) bands (ev): -46.1954 -46.1954 -20.5442 -20.5442 -12.8694 -12.8694 -12.8545 -12.8545 -6.1663 -6.1663 -6.1607 -6.1607 -5.1427 -5.1427 -5.1350 -5.1350 -5.1293 -5.1293 6.7609 6.7609 10.1407 10.1407 11.6989 11.6989 12.6199 12.6199 12.7898 12.7898 13.2093 13.2093 13.2622 13.2622 13.7130 13.7130 13.7873 13.7873 13.9899 13.9899 14.1619 14.1619 14.3525 14.3525 14.9690 14.9690 15.2580 15.2580 15.7754 15.7754 17.7078 17.7078 18.2633 18.2633 18.8458 18.8458 19.3282 19.3282 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 0.6184 0.6184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2300 PWs) bands (ev): -46.1953 -46.1953 -20.5448 -20.5448 -12.8706 -12.8706 -12.8582 -12.8582 -6.1649 -6.1649 -6.1614 -6.1614 -5.1416 -5.1416 -5.1355 -5.1355 -5.1283 -5.1283 7.1975 7.1975 10.1669 10.1669 11.3178 11.3178 12.0253 12.0253 12.9020 12.9020 13.3028 13.3028 13.3350 13.3350 13.6093 13.6093 13.7510 13.7510 13.9686 13.9686 14.2337 14.2337 14.2883 14.2883 14.9532 14.9532 15.0839 15.0839 16.0846 16.0846 17.6383 17.6383 17.8956 17.8956 18.4957 18.4957 19.0422 19.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2289 PWs) bands (ev): -46.1953 -46.1953 -20.5449 -20.5449 -12.8693 -12.8693 -12.8611 -12.8611 -6.1631 -6.1631 -6.1612 -6.1612 -5.1399 -5.1399 -5.1332 -5.1332 -5.1296 -5.1296 7.3742 7.3742 10.4853 10.4853 10.5785 10.5785 11.8777 11.8777 12.8104 12.8104 13.3087 13.3087 13.4517 13.4517 13.6871 13.6871 13.8168 13.8168 13.9023 13.9023 14.1681 14.1681 14.2077 14.2077 14.9969 14.9969 15.1242 15.1242 16.6017 16.6017 17.3864 17.3864 17.9784 17.9784 18.3954 18.3954 19.0295 19.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2306 PWs) bands (ev): -46.1953 -46.1953 -20.5446 -20.5446 -12.8706 -12.8706 -12.8575 -12.8575 -6.1626 -6.1626 -6.1598 -6.1598 -5.1389 -5.1389 -5.1332 -5.1332 -5.1288 -5.1288 7.1391 7.1391 9.8483 9.8483 11.1888 11.1888 12.0580 12.0580 12.8793 12.8793 13.3474 13.3474 13.4175 13.4175 13.6881 13.6881 13.8569 13.8569 13.9348 13.9348 14.0451 14.0451 14.2071 14.2071 15.0740 15.0740 15.3891 15.3891 16.8268 16.8268 17.4376 17.4376 18.0662 18.0662 18.7818 18.7818 19.3913 19.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2309 PWs) bands (ev): -46.1954 -46.1954 -20.5443 -20.5443 -12.8730 -12.8730 -12.8545 -12.8545 -6.1603 -6.1603 -6.1589 -6.1589 -5.1375 -5.1375 -5.1340 -5.1340 -5.1257 -5.1257 7.1676 7.1676 9.2586 9.2586 11.5666 11.5666 11.9673 11.9673 13.0743 13.0743 13.3068 13.3068 13.4126 13.4126 13.7598 13.7598 13.8409 13.8409 13.8773 13.8773 14.0044 14.0044 14.1260 14.1260 15.2943 15.2943 15.6097 15.6097 17.2039 17.2039 17.7466 17.7466 17.9470 17.9470 18.8618 18.8618 19.2933 19.2933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2306 PWs) bands (ev): -46.1953 -46.1953 -20.5446 -20.5446 -12.8706 -12.8706 -12.8575 -12.8575 -6.1626 -6.1626 -6.1598 -6.1598 -5.1389 -5.1389 -5.1332 -5.1332 -5.1288 -5.1288 7.1391 7.1391 9.8483 9.8483 11.1888 11.1888 12.0580 12.0580 12.8793 12.8793 13.3474 13.3474 13.4175 13.4175 13.6881 13.6881 13.8569 13.8569 13.9348 13.9348 14.0451 14.0451 14.2071 14.2071 15.0740 15.0740 15.3891 15.3891 16.8268 16.8268 17.4376 17.4376 18.0662 18.0662 18.7818 18.7818 19.3913 19.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2300 PWs) bands (ev): -46.1953 -46.1953 -20.5448 -20.5448 -12.8706 -12.8706 -12.8582 -12.8582 -6.1649 -6.1649 -6.1614 -6.1614 -5.1416 -5.1416 -5.1355 -5.1355 -5.1283 -5.1283 7.1975 7.1975 10.1669 10.1669 11.3178 11.3178 12.0253 12.0253 12.9020 12.9020 13.3028 13.3028 13.3350 13.3350 13.6093 13.6093 13.7510 13.7510 13.9686 13.9686 14.2337 14.2337 14.2883 14.2883 14.9532 14.9532 15.0839 15.0839 16.0846 16.0846 17.6383 17.6383 17.8956 17.8956 18.4957 18.4957 19.0422 19.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2308 PWs) bands (ev): -46.1953 -46.1953 -20.5450 -20.5450 -12.8719 -12.8719 -12.8573 -12.8573 -6.1659 -6.1659 -6.1623 -6.1623 -5.1427 -5.1427 -5.1376 -5.1376 -5.1271 -5.1271 7.2479 7.2479 10.1613 10.1613 11.3504 11.3504 12.3667 12.3667 12.7513 12.7513 13.2724 13.2724 13.3045 13.3045 13.6087 13.6087 13.6343 13.6343 14.0997 14.0997 14.2622 14.2622 14.3283 14.3283 14.9778 14.9778 15.0336 15.0336 15.6451 15.6451 17.6824 17.6824 18.1106 18.1106 18.3427 18.3427 18.3930 18.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2306 PWs) bands (ev): -46.1953 -46.1953 -20.5449 -20.5449 -12.8709 -12.8709 -12.8587 -12.8587 -6.1620 -6.1620 -6.1615 -6.1615 -5.1389 -5.1389 -5.1347 -5.1347 -5.1283 -5.1283 7.2896 7.2896 9.9502 9.9502 10.9248 10.9248 12.3167 12.3167 12.6944 12.6944 13.2527 13.2527 13.5034 13.5034 13.7423 13.7423 13.7894 13.7894 13.9613 13.9613 14.0717 14.0717 14.1988 14.1988 15.0691 15.0691 15.3460 15.3460 16.1634 16.1634 17.9068 17.9068 18.1185 18.1185 18.6524 18.6524 18.9506 18.9506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2306 PWs) bands (ev): -46.1953 -46.1953 -20.5446 -20.5446 -12.8706 -12.8706 -12.8575 -12.8575 -6.1626 -6.1626 -6.1598 -6.1598 -5.1389 -5.1389 -5.1332 -5.1332 -5.1288 -5.1288 7.1391 7.1391 9.8483 9.8483 11.1888 11.1888 12.0580 12.0580 12.8793 12.8793 13.3474 13.3474 13.4175 13.4175 13.6881 13.6881 13.8569 13.8569 13.9348 13.9348 14.0451 14.0451 14.2071 14.2071 15.0740 15.0740 15.3891 15.3891 16.8268 16.8268 17.4376 17.4376 18.0662 18.0662 18.7818 18.7818 19.3913 19.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2309 PWs) bands (ev): -46.1954 -46.1954 -20.5445 -20.5445 -12.8698 -12.8698 -12.8576 -12.8576 -6.1629 -6.1629 -6.1590 -6.1590 -5.1379 -5.1379 -5.1342 -5.1342 -5.1284 -5.1284 7.0545 7.0545 10.0289 10.0289 11.0152 11.0152 12.0147 12.0147 12.8333 12.8333 13.2810 13.2810 13.6534 13.6534 13.6668 13.6668 13.7922 13.7922 13.9473 13.9473 14.0977 14.0977 14.1207 14.1207 14.9823 14.9823 15.7157 15.7157 16.9252 16.9252 17.3975 17.3975 18.2214 18.2214 18.5984 18.5984 19.8139 19.8139 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 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2289 PWs) bands (ev): -46.1953 -46.1953 -20.5449 -20.5449 -12.8693 -12.8693 -12.8611 -12.8611 -6.1631 -6.1631 -6.1612 -6.1612 -5.1399 -5.1399 -5.1332 -5.1332 -5.1296 -5.1296 7.3742 7.3742 10.4853 10.4853 10.5785 10.5785 11.8777 11.8777 12.8104 12.8104 13.3087 13.3087 13.4517 13.4517 13.6871 13.6871 13.8168 13.8168 13.9023 13.9023 14.1681 14.1681 14.2077 14.2077 14.9969 14.9969 15.1242 15.1242 16.6017 16.6017 17.3864 17.3864 17.9784 17.9784 18.3954 18.3954 19.0295 19.0295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.7820 ev ! total energy = -489.35268581 Ry Harris-Foulkes estimate = -489.35268581 Ry estimated scf accuracy < 3.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -70.45770830 Ry hartree contribution = 84.85892714 Ry xc contribution = -173.53225014 Ry ewald contribution = -330.22150805 Ry smearing contrib. (-TS) = -0.00014646 Ry convergence has been achieved in 13 iterations Writing output data file HfNi2Sn.save init_run : 1.72s CPU 1.79s WALL ( 1 calls) electrons : 59.54s CPU 60.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.52s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 49.97s CPU 50.86s WALL ( 13 calls) sum_band : 8.68s CPU 8.79s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.04s WALL ( 14 calls) newd : 0.86s CPU 0.86s WALL ( 14 calls) mix_rho : 0.01s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 1188 calls) cegterg : 48.50s CPU 49.10s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.63s CPU 2.43s WALL ( 572 calls) addusdens : 0.38s CPU 0.39s WALL ( 13 calls) Called by *egterg: h_psi : 30.53s CPU 31.23s WALL ( 2290 calls) s_psi : 2.03s CPU 1.93s WALL ( 2290 calls) g_psi : 0.04s CPU 0.04s WALL ( 1674 calls) cdiaghg : 14.07s CPU 13.92s WALL ( 2246 calls) cegterg:over : 1.14s CPU 1.13s WALL ( 1674 calls) cegterg:upda : 0.76s CPU 0.79s WALL ( 1674 calls) cegterg:last : 0.29s CPU 0.32s WALL ( 572 calls) cdiaghg:chol : 0.76s CPU 0.79s WALL ( 2246 calls) cdiaghg:inve : 0.48s CPU 0.50s WALL ( 2246 calls) cdiaghg:para : 0.78s CPU 0.84s WALL ( 4492 calls) Called by h_psi: h_psi:vloc : 26.62s CPU 27.25s WALL ( 2290 calls) h_psi:vnl : 3.87s CPU 3.93s WALL ( 2290 calls) add_vuspsi : 2.24s CPU 2.21s WALL ( 2290 calls) General routines calbec : 2.16s CPU 2.25s WALL ( 2862 calls) fft : 0.07s CPU 0.09s WALL ( 418 calls) ffts : 0.00s CPU 0.02s WALL ( 108 calls) fftw : 29.50s CPU 30.45s WALL ( 407464 calls) interpolate : 0.02s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 10.39s CPU 10.80s WALL ( 407990 calls) PWSCF : 1m 5.48s CPU 1m 8.10s WALL This run was terminated on: 19:26:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=