Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:51:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 21 6 714 380 63 Max 34 22 7 716 390 65 Sum 1159 757 235 25749 13851 2277 bravais-lattice index = 14 lattice parameter (alat) = 7.9279 a.u. unit-cell volume = 352.3381 (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 = 44.0000 Ry charge density cutoff = 265.0000 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)= 7.927900 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 25749 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13851 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 112, 56) NL pseudopotentials 0.12 Mb ( 56, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 716) G-vector shells 0.00 Mb ( 247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 112, 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 45.99596, renormalised to 46.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 33.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 7.1 secs total energy = -511.98320584 Ry Harris-Foulkes estimate = -513.01846593 Ry estimated scf accuracy < 1.20658297 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 4.5 total cpu time spent up to now is 12.2 secs total energy = -509.07277546 Ry Harris-Foulkes estimate = -517.02914718 Ry estimated scf accuracy < 45.34101378 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.4 secs total energy = -512.83957703 Ry Harris-Foulkes estimate = -512.86717688 Ry estimated scf accuracy < 0.17536483 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 18.8 secs total energy = -512.83738273 Ry Harris-Foulkes estimate = -512.84815703 Ry estimated scf accuracy < 0.04656746 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.8 total cpu time spent up to now is 21.4 secs total energy = -512.84222060 Ry Harris-Foulkes estimate = -512.84230863 Ry estimated scf accuracy < 0.00025955 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-07, avg # of iterations = 4.5 total cpu time spent up to now is 26.9 secs total energy = -512.84283804 Ry Harris-Foulkes estimate = -512.84332334 Ry estimated scf accuracy < 0.00131473 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-07, avg # of iterations = 2.5 total cpu time spent up to now is 30.3 secs total energy = -512.84303143 Ry Harris-Foulkes estimate = -512.84303475 Ry estimated scf accuracy < 0.00002576 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-08, avg # of iterations = 2.8 total cpu time spent up to now is 33.8 secs total energy = -512.84302876 Ry Harris-Foulkes estimate = -512.84303636 Ry estimated scf accuracy < 0.00001680 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 2.4 total cpu time spent up to now is 37.4 secs total energy = -512.84303159 Ry Harris-Foulkes estimate = -512.84303170 Ry estimated scf accuracy < 0.00000051 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.8 total cpu time spent up to now is 40.5 secs total energy = -512.84303165 Ry Harris-Foulkes estimate = -512.84303167 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 1.7 total cpu time spent up to now is 43.1 secs total energy = -512.84303165 Ry Harris-Foulkes estimate = -512.84303165 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 3.1 total cpu time spent up to now is 46.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -51.8050 -51.8050 -24.6983 -24.6983 -16.0087 -16.0087 -16.0087 -16.0087 1.4175 1.4175 1.4175 1.4175 1.8703 1.8703 1.8714 1.8714 1.8714 1.8714 5.6169 5.6169 12.6582 12.6582 12.6582 12.6582 12.8774 12.8774 13.0451 13.0451 13.0451 13.0451 13.7883 13.7883 13.7883 13.7883 13.9509 13.9509 15.2907 15.2907 15.2907 15.2907 15.4747 15.4747 15.4747 15.4747 15.5956 15.5956 18.1814 18.1814 18.1814 18.1814 19.9839 19.9839 20.1356 20.1356 20.1356 20.1356 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 ( 1747 PWs) bands (ev): -51.8046 -51.8046 -24.6985 -24.6985 -16.0136 -16.0136 -16.0091 -16.0091 1.4209 1.4209 1.4215 1.4215 1.8729 1.8729 1.8740 1.8740 1.8778 1.8778 5.9224 5.9224 12.4735 12.4735 12.4852 12.4852 12.7007 12.7007 13.2094 13.2094 13.2795 13.2795 13.7085 13.7085 13.7575 13.7575 13.8885 13.8885 14.9009 14.9009 14.9892 14.9892 15.0026 15.0026 15.8001 15.8001 15.8727 15.8727 17.8318 17.8318 17.8857 17.8857 19.2181 19.2181 20.8039 20.8039 20.8491 20.8491 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 ( 1742 PWs) bands (ev): -51.8044 -51.8044 -24.7005 -24.7005 -16.0258 -16.0258 -16.0112 -16.0112 1.4278 1.4278 1.4298 1.4298 1.8781 1.8781 1.8797 1.8797 1.8913 1.8913 6.7930 6.7930 11.6148 11.6148 12.3161 12.3161 12.3371 12.3371 13.3364 13.3364 13.4186 13.4186 13.4292 13.4292 13.8533 13.8533 13.8829 13.8829 14.5134 14.5134 14.6708 14.6708 14.6792 14.6792 16.0661 16.0661 16.1748 16.1748 17.6514 17.6514 17.7879 17.7879 18.8737 18.8737 20.4487 20.4487 22.1678 22.1678 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 ( 1742 PWs) bands (ev): -51.8041 -51.8041 -24.7022 -24.7022 -16.0358 -16.0358 -16.0128 -16.0128 1.4334 1.4334 1.4368 1.4368 1.8820 1.8820 1.8848 1.8848 1.9023 1.9023 8.0627 8.0627 9.9627 9.9627 12.2401 12.2401 12.2900 12.2900 13.3618 13.3618 13.4110 13.4110 13.4304 13.4304 14.0184 14.0184 14.0309 14.0309 14.3050 14.3050 14.4585 14.4585 14.5527 14.5527 16.1020 16.1020 16.2375 16.2375 17.9411 17.9411 18.2095 18.2095 18.3697 18.3697 19.3994 19.3994 21.0260 21.0260 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 0.1650-0.0583 ( 1747 PWs) bands (ev): -51.8046 -51.8046 -24.6985 -24.6985 -16.0136 -16.0136 -16.0091 -16.0091 1.4209 1.4209 1.4215 1.4215 1.8729 1.8729 1.8740 1.8740 1.8778 1.8778 5.9224 5.9224 12.4735 12.4735 12.4852 12.4852 12.7007 12.7007 13.2094 13.2094 13.2795 13.2795 13.7085 13.7085 13.7575 13.7575 13.8885 13.8885 14.9009 14.9009 14.9892 14.9892 15.0026 15.0026 15.8001 15.8001 15.8727 15.8727 17.8318 17.8318 17.8857 17.8857 19.2181 19.2181 20.8039 20.8039 20.8491 20.8491 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 ( 1748 PWs) bands (ev): -51.8046 -51.8046 -24.6988 -24.6988 -16.0143 -16.0143 -16.0105 -16.0105 1.4189 1.4189 1.4246 1.4246 1.8705 1.8705 1.8773 1.8773 1.8789 1.8789 6.0216 6.0216 11.9938 11.9938 12.8017 12.8017 13.0147 13.0147 13.1264 13.1264 13.2310 13.2310 13.4381 13.4381 13.8971 13.8971 14.0483 14.0483 14.8455 14.8455 15.1027 15.1027 15.1747 15.1747 15.2857 15.2857 15.9032 15.9032 17.3851 17.3851 18.0110 18.0110 19.5540 19.5540 20.5722 20.5722 20.7271 20.7271 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 ( 1741 PWs) bands (ev): -51.8044 -51.8044 -24.7004 -24.7004 -16.0234 -16.0234 -16.0128 -16.0128 1.4228 1.4228 1.4307 1.4307 1.8729 1.8729 1.8823 1.8823 1.8878 1.8878 6.6915 6.6915 11.4850 11.4850 12.6478 12.6478 12.7369 12.7369 13.1365 13.1365 13.3062 13.3062 13.5553 13.5553 13.8368 13.8368 14.1075 14.1075 14.5490 14.5490 14.6865 14.6865 14.7853 14.7853 15.5597 15.5597 16.2405 16.2405 17.0742 17.0742 17.8306 17.8306 19.3936 19.3936 20.4716 20.4716 21.0066 21.0066 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 0.4666 ( 1738 PWs) bands (ev): -51.8041 -51.8041 -24.7022 -24.7022 -16.0332 -16.0332 -16.0152 -16.0152 1.4300 1.4300 1.4353 1.4353 1.8788 1.8788 1.8858 1.8858 1.8972 1.8972 7.7937 7.7937 10.5396 10.5396 12.0374 12.0374 12.5766 12.5766 13.1892 13.1892 13.3885 13.3885 13.5580 13.5580 13.9515 13.9515 14.1567 14.1567 14.2938 14.2938 14.4431 14.4431 14.6826 14.6826 15.8923 15.8923 16.1996 16.1996 17.3482 17.3482 18.0110 18.0110 18.5350 18.5350 19.8667 19.8667 20.4721 20.4721 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 ( 1734 PWs) bands (ev): -51.8040 -51.8040 -24.7027 -24.7027 -16.0361 -16.0361 -16.0161 -16.0161 1.4334 1.4334 1.4364 1.4364 1.8827 1.8827 1.8855 1.8855 1.9005 1.9005 8.5046 8.5046 9.7946 9.7946 12.0255 12.0255 12.3788 12.3788 13.2130 13.2130 13.3831 13.3831 13.5511 13.5511 14.1066 14.1066 14.1711 14.1711 14.2435 14.2435 14.3828 14.3828 14.5655 14.5655 15.9188 15.9188 16.2179 16.2179 17.6683 17.6683 18.0197 18.0197 18.2157 18.2157 19.9541 19.9541 20.3114 20.3114 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 ( 1738 PWs) bands (ev): -51.8042 -51.8042 -24.7016 -24.7016 -16.0302 -16.0302 -16.0146 -16.0146 1.4285 1.4285 1.4345 1.4345 1.8803 1.8803 1.8821 1.8821 1.8954 1.8954 7.4017 7.4017 11.0211 11.0211 12.2217 12.2217 12.3354 12.3354 13.1494 13.1494 13.4241 13.4241 13.5013 13.5013 13.8960 13.8960 14.1599 14.1599 14.3303 14.3303 14.5304 14.5304 14.6448 14.6448 15.6460 15.6460 16.5631 16.5631 17.3925 17.3925 17.9965 17.9965 18.8137 18.8137 20.0602 20.0602 20.4434 20.4434 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 0.0336 0.0336 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 ( 1741 PWs) bands (ev): -51.8045 -51.8045 -24.6998 -24.6998 -16.0202 -16.0202 -16.0114 -16.0114 1.4229 1.4229 1.4280 1.4280 1.8755 1.8755 1.8772 1.8772 1.8857 1.8857 6.4129 6.4129 11.9928 11.9928 12.2406 12.2406 13.0045 13.0045 13.1103 13.1103 13.3673 13.3673 13.5656 13.5656 13.5922 13.5922 14.0301 14.0301 14.6570 14.6570 14.7778 14.7778 14.7991 14.7991 15.4416 15.4416 16.5049 16.5049 17.2763 17.2763 17.9186 17.9186 19.4266 19.4266 20.5556 20.5556 21.4256 21.4256 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 0.7156 0.7156 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 ( 1742 PWs) bands (ev): -51.8044 -51.8044 -24.7005 -24.7005 -16.0258 -16.0258 -16.0112 -16.0112 1.4278 1.4278 1.4298 1.4298 1.8781 1.8781 1.8797 1.8797 1.8913 1.8913 6.7930 6.7930 11.6148 11.6148 12.3161 12.3161 12.3371 12.3371 13.3364 13.3364 13.4186 13.4186 13.4292 13.4292 13.8533 13.8533 13.8829 13.8829 14.5134 14.5134 14.6708 14.6708 14.6792 14.6792 16.0661 16.0661 16.1748 16.1748 17.6514 17.6514 17.7879 17.7879 18.8737 18.8737 20.4487 20.4487 22.1678 22.1678 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 ( 1741 PWs) bands (ev): -51.8044 -51.8044 -24.7004 -24.7004 -16.0234 -16.0234 -16.0128 -16.0128 1.4228 1.4228 1.4307 1.4307 1.8729 1.8729 1.8823 1.8823 1.8878 1.8878 6.6915 6.6915 11.4850 11.4850 12.6478 12.6478 12.7369 12.7369 13.1365 13.1365 13.3062 13.3062 13.5553 13.5553 13.8368 13.8368 14.1075 14.1075 14.5490 14.5490 14.6865 14.6865 14.7853 14.7853 15.5597 15.5597 16.2405 16.2405 17.0742 17.0742 17.8306 17.8306 19.3936 19.3936 20.4716 20.4716 21.0066 21.0066 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 0.2333 ( 1728 PWs) bands (ev): -51.8042 -51.8042 -24.7013 -24.7013 -16.0272 -16.0272 -16.0156 -16.0156 1.4207 1.4207 1.4329 1.4329 1.8691 1.8691 1.8856 1.8856 1.8901 1.8901 7.1126 7.1126 11.0043 11.0043 12.5768 12.5768 13.1731 13.1731 13.2403 13.2403 13.3184 13.3184 13.3552 13.3552 14.2654 14.2654 14.4636 14.4636 14.5059 14.5059 14.5298 14.5298 14.7597 14.7597 15.2716 15.2716 16.0032 16.0032 16.4288 16.4288 17.5734 17.5734 19.6816 19.6816 20.0221 20.0221 20.2221 20.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1736 PWs) bands (ev): -51.8040 -51.8040 -24.7028 -24.7028 -16.0333 -16.0333 -16.0187 -16.0187 1.4242 1.4242 1.4339 1.4339 1.8718 1.8718 1.8856 1.8856 1.8955 1.8955 7.9057 7.9057 10.7126 10.7126 12.0274 12.0274 13.0317 13.0317 13.1817 13.1817 13.4079 13.4079 13.6429 13.6429 14.0101 14.0101 14.1652 14.1652 14.3783 14.3783 14.5869 14.5869 14.8296 14.8296 15.5636 15.5636 16.0160 16.0160 16.3669 16.3669 17.5958 17.5958 18.6434 18.6434 19.2699 19.2699 19.9008 19.9008 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 0.3299-0.6415 ( 1734 PWs) bands (ev): -51.8039 -51.8039 -24.7034 -24.7034 -16.0352 -16.0352 -16.0216 -16.0216 1.4308 1.4308 1.4332 1.4332 1.8787 1.8787 1.8854 1.8854 1.8970 1.8970 8.6072 8.6072 10.5170 10.5170 11.4793 11.4793 12.8289 12.8289 12.8933 12.8933 13.3675 13.3675 13.8518 13.8518 14.0048 14.0048 14.0906 14.0906 14.3521 14.3521 14.4705 14.4705 14.6439 14.6439 15.7404 15.7404 16.0154 16.0154 16.7120 16.7120 17.9706 17.9706 18.3216 18.3216 19.0237 19.0237 19.3194 19.3194 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 ( 1742 PWs) bands (ev): -51.8040 -51.8040 -24.7030 -24.7030 -16.0335 -16.0335 -16.0201 -16.0201 1.4305 1.4305 1.4355 1.4355 1.8824 1.8824 1.8843 1.8843 1.8963 1.8963 8.2778 8.2778 10.6521 10.6521 11.6346 11.6346 12.4552 12.4552 12.9386 12.9386 13.3468 13.3468 13.8737 13.8737 14.0542 14.0542 14.1398 14.1398 14.2884 14.2884 14.4858 14.4858 14.5147 14.5147 15.5903 15.5903 16.3903 16.3903 17.4682 17.4682 17.6235 17.6235 18.4160 18.4160 19.0583 19.0583 20.4946 20.4946 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 0.3299-0.2916 ( 1738 PWs) bands (ev): -51.8042 -51.8042 -24.7016 -24.7016 -16.0302 -16.0302 -16.0146 -16.0146 1.4285 1.4285 1.4345 1.4345 1.8803 1.8803 1.8821 1.8821 1.8954 1.8954 7.4017 7.4017 11.0211 11.0211 12.2217 12.2217 12.3354 12.3354 13.1494 13.1494 13.4241 13.4241 13.5013 13.5013 13.8960 13.8960 14.1599 14.1599 14.3303 14.3303 14.5304 14.5304 14.6448 14.6448 15.6460 15.6460 16.5631 16.5631 17.3925 17.3925 17.9965 17.9965 18.8137 18.8137 20.0602 20.0602 20.4434 20.4434 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 0.0336 0.0336 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 ( 1742 PWs) bands (ev): -51.8041 -51.8041 -24.7022 -24.7022 -16.0358 -16.0358 -16.0128 -16.0128 1.4334 1.4334 1.4368 1.4368 1.8820 1.8820 1.8848 1.8848 1.9023 1.9023 8.0627 8.0627 9.9627 9.9627 12.2401 12.2401 12.2900 12.2900 13.3618 13.3618 13.4110 13.4110 13.4304 13.4304 14.0184 14.0184 14.0309 14.0309 14.3050 14.3050 14.4585 14.4585 14.5527 14.5527 16.1020 16.1020 16.2375 16.2375 17.9411 17.9411 18.2095 18.2095 18.3697 18.3697 19.3994 19.3994 21.0260 21.0260 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 0.4949-0.0000 ( 1738 PWs) bands (ev): -51.8041 -51.8041 -24.7022 -24.7022 -16.0332 -16.0332 -16.0152 -16.0152 1.4300 1.4300 1.4353 1.4353 1.8788 1.8788 1.8858 1.8858 1.8972 1.8972 7.7937 7.7937 10.5396 10.5396 12.0374 12.0374 12.5766 12.5766 13.1892 13.1892 13.3885 13.3885 13.5580 13.5580 13.9515 13.9515 14.1567 14.1567 14.2938 14.2938 14.4431 14.4431 14.6826 14.6826 15.8923 15.8923 16.1996 16.1996 17.3482 17.3482 18.0110 18.0110 18.5350 18.5350 19.8667 19.8667 20.4721 20.4721 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 ( 1736 PWs) bands (ev): -51.8040 -51.8040 -24.7028 -24.7028 -16.0333 -16.0333 -16.0187 -16.0187 1.4242 1.4242 1.4339 1.4339 1.8718 1.8718 1.8856 1.8856 1.8955 1.8955 7.9057 7.9057 10.7126 10.7126 12.0274 12.0274 13.0317 13.0317 13.1817 13.1817 13.4079 13.4079 13.6429 13.6429 14.0101 14.0101 14.1652 14.1652 14.3783 14.3783 14.5869 14.5869 14.8296 14.8296 15.5636 15.5636 16.0160 16.0160 16.3669 16.3669 17.5958 17.5958 18.6434 18.6434 19.2699 19.2699 19.9008 19.9008 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 0.3499 ( 1728 PWs) bands (ev): -51.8039 -51.8039 -24.7035 -24.7035 -16.0369 -16.0369 -16.0197 -16.0197 1.4214 1.4214 1.4325 1.4325 1.8679 1.8679 1.8823 1.8823 1.8994 1.8994 8.2434 8.2434 10.6988 10.6988 12.0039 12.0039 12.8001 12.8001 13.5319 13.5319 13.5383 13.5383 13.5530 13.5530 13.9456 13.9456 14.0241 14.0241 14.7909 14.7909 14.8139 14.8139 15.2143 15.2143 15.2621 15.2621 15.7757 15.7757 15.9612 15.9612 17.1352 17.1352 18.3992 18.3992 18.7246 18.7246 19.0600 19.0600 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 ( 1722 PWs) bands (ev): -51.8038 -51.8038 -24.7037 -24.7037 -16.0371 -16.0371 -16.0215 -16.0215 1.4245 1.4245 1.4322 1.4322 1.8715 1.8715 1.8822 1.8822 1.8995 1.8995 8.5151 8.5151 10.8681 10.8681 11.6732 11.6732 12.5386 12.5386 13.4485 13.4485 13.5431 13.5431 13.7239 13.7239 13.8157 13.8157 13.9729 13.9729 14.6259 14.6259 14.7276 14.7276 14.8443 14.8443 15.6418 15.6418 15.7404 15.7404 16.1893 16.1893 17.6099 17.6099 18.1368 18.1368 18.4343 18.4343 18.9852 18.9852 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 ( 1734 PWs) bands (ev): -51.8039 -51.8039 -24.7034 -24.7034 -16.0352 -16.0352 -16.0216 -16.0216 1.4308 1.4308 1.4332 1.4332 1.8787 1.8787 1.8854 1.8854 1.8970 1.8970 8.6072 8.6072 10.5170 10.5170 11.4793 11.4793 12.8289 12.8289 12.8933 12.8933 13.3675 13.3675 13.8518 13.8518 14.0048 14.0048 14.0906 14.0906 14.3521 14.3521 14.4705 14.4705 14.6439 14.6439 15.7404 15.7404 16.0154 16.0154 16.7120 16.7120 17.9706 17.9706 18.3216 18.3216 19.0237 19.0237 19.3194 19.3194 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 ( 1734 PWs) bands (ev): -51.8040 -51.8040 -24.7027 -24.7027 -16.0361 -16.0361 -16.0161 -16.0161 1.4334 1.4334 1.4364 1.4364 1.8827 1.8827 1.8855 1.8855 1.9005 1.9005 8.5046 8.5046 9.7946 9.7946 12.0255 12.0255 12.3788 12.3788 13.2130 13.2130 13.3831 13.3831 13.5511 13.5511 14.1066 14.1066 14.1711 14.1711 14.2435 14.2435 14.3828 14.3828 14.5655 14.5655 15.9188 15.9188 16.2179 16.2179 17.6683 17.6683 18.0197 18.0197 18.2157 18.2157 19.9541 19.9541 20.3114 20.3114 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 ( 1741 PWs) bands (ev): -51.8044 -51.8044 -24.7004 -24.7004 -16.0234 -16.0234 -16.0128 -16.0128 1.4228 1.4228 1.4307 1.4307 1.8729 1.8729 1.8823 1.8823 1.8878 1.8878 6.6915 6.6915 11.4850 11.4850 12.6478 12.6478 12.7369 12.7369 13.1365 13.1365 13.3062 13.3062 13.5553 13.5553 13.8368 13.8368 14.1075 14.1075 14.5490 14.5490 14.6865 14.6865 14.7853 14.7853 15.5597 15.5597 16.2405 16.2405 17.0742 17.0742 17.8306 17.8306 19.3936 19.3936 20.4716 20.4716 21.0066 21.0066 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 0.2474-0.0000 ( 1741 PWs) bands (ev): -51.8045 -51.8045 -24.6998 -24.6998 -16.0202 -16.0202 -16.0114 -16.0114 1.4229 1.4229 1.4280 1.4280 1.8755 1.8755 1.8772 1.8772 1.8857 1.8857 6.4129 6.4129 11.9928 11.9928 12.2406 12.2406 13.0045 13.0045 13.1103 13.1103 13.3673 13.3673 13.5656 13.5656 13.5922 13.5922 14.0301 14.0301 14.6570 14.6570 14.7778 14.7778 14.7991 14.7991 15.4416 15.4416 16.5049 16.5049 17.2763 17.2763 17.9186 17.9186 19.4266 19.4266 20.5556 20.5556 21.4256 21.4256 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 0.7156 0.7156 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 ( 1740 PWs) bands (ev): -51.8042 -51.8042 -24.7019 -24.7019 -16.0298 -16.0298 -16.0167 -16.0167 1.4255 1.4255 1.4343 1.4343 1.8748 1.8748 1.8861 1.8861 1.8928 1.8928 7.4561 7.4561 10.9963 10.9963 12.2646 12.2646 12.5832 12.5832 13.1105 13.1105 13.5122 13.5122 13.6696 13.6696 13.7450 13.7450 14.3071 14.3071 14.3305 14.3305 14.5018 14.5018 14.7078 14.7078 15.4824 15.4824 16.5460 16.5460 16.7526 16.7526 17.8445 17.8445 18.9486 18.9486 19.7218 19.7218 20.2451 20.2451 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 0.1090 0.1090 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 ( 1737 PWs) bands (ev): -51.8040 -51.8040 -24.7031 -24.7031 -16.0344 -16.0344 -16.0201 -16.0201 1.4306 1.4306 1.4348 1.4348 1.8788 1.8788 1.8879 1.8879 1.8958 1.8958 8.4036 8.4036 10.4413 10.4413 11.6999 11.6999 12.5859 12.5859 13.0031 13.0031 13.5241 13.5241 13.6343 13.6343 13.9815 13.9815 14.2111 14.2111 14.2943 14.2943 14.4258 14.4258 14.6471 14.6471 15.7015 15.7015 16.1028 16.1028 17.2820 17.2820 17.7705 17.7705 18.1985 18.1985 19.1716 19.1716 19.8937 19.8937 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 ( 1738 PWs) bands (ev): -51.8041 -51.8041 -24.7022 -24.7022 -16.0332 -16.0332 -16.0152 -16.0152 1.4300 1.4300 1.4353 1.4353 1.8788 1.8788 1.8858 1.8858 1.8972 1.8972 7.7937 7.7937 10.5396 10.5396 12.0374 12.0374 12.5766 12.5766 13.1892 13.1892 13.3885 13.3885 13.5580 13.5580 13.9515 13.9515 14.1567 14.1567 14.2938 14.2938 14.4431 14.4431 14.6826 14.6826 15.8923 15.8923 16.1996 16.1996 17.3482 17.3482 18.0110 18.0110 18.5350 18.5350 19.8667 19.8667 20.4721 20.4721 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 ( 1738 PWs) bands (ev): -51.8042 -51.8042 -24.7016 -24.7016 -16.0302 -16.0302 -16.0146 -16.0146 1.4285 1.4285 1.4345 1.4345 1.8803 1.8803 1.8821 1.8821 1.8954 1.8954 7.4017 7.4017 11.0211 11.0211 12.2217 12.2217 12.3354 12.3354 13.1494 13.1494 13.4241 13.4241 13.5013 13.5013 13.8960 13.8960 14.1599 14.1599 14.3303 14.3303 14.5304 14.5304 14.6448 14.6448 15.6460 15.6460 16.5631 16.5631 17.3925 17.3925 17.9965 17.9965 18.8137 18.8137 20.0602 20.0602 20.4434 20.4434 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 0.0336 0.0336 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 ( 1740 PWs) bands (ev): -51.8042 -51.8042 -24.7019 -24.7019 -16.0298 -16.0298 -16.0167 -16.0167 1.4255 1.4255 1.4343 1.4343 1.8748 1.8748 1.8861 1.8861 1.8928 1.8928 7.4561 7.4561 10.9963 10.9963 12.2646 12.2646 12.5832 12.5832 13.1105 13.1105 13.5122 13.5122 13.6696 13.6696 13.7450 13.7450 14.3071 14.3071 14.3305 14.3305 14.5018 14.5018 14.7078 14.7078 15.4824 15.4824 16.5460 16.5460 16.7526 16.7526 17.8445 17.8445 18.9486 18.9486 19.7218 19.7218 20.2451 20.2451 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 0.1090 0.1090 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 ( 1736 PWs) bands (ev): -51.8040 -51.8040 -24.7028 -24.7028 -16.0333 -16.0333 -16.0187 -16.0187 1.4242 1.4242 1.4339 1.4339 1.8718 1.8718 1.8856 1.8856 1.8955 1.8955 7.9057 7.9057 10.7126 10.7126 12.0274 12.0274 13.0317 13.0317 13.1817 13.1817 13.4079 13.4079 13.6429 13.6429 14.0101 14.0101 14.1652 14.1652 14.3783 14.3783 14.5869 14.5869 14.8296 14.8296 15.5636 15.5636 16.0160 16.0160 16.3669 16.3669 17.5958 17.5958 18.6434 18.6434 19.2699 19.2699 19.9008 19.9008 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 = 0.1429 0.4124-0.7582 ( 1730 PWs) bands (ev): -51.8039 -51.8039 -24.7035 -24.7035 -16.0353 -16.0353 -16.0221 -16.0221 1.4265 1.4265 1.4330 1.4330 1.8735 1.8735 1.8853 1.8853 1.8972 1.8972 8.4587 8.4587 10.7857 10.7857 11.6921 11.6921 12.5699 12.5699 13.2662 13.2662 13.5609 13.5609 13.6651 13.6651 13.8994 13.8994 14.0554 14.0554 14.3600 14.3600 14.6947 14.6947 14.7787 14.7787 15.5775 15.5775 15.7996 15.7996 16.6535 16.6535 17.6686 17.6686 18.0643 18.0643 18.6096 18.6096 19.3551 19.3551 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 ( 1734 PWs) bands (ev): -51.8039 -51.8039 -24.7037 -24.7037 -16.0343 -16.0343 -16.0243 -16.0243 1.4306 1.4306 1.4323 1.4323 1.8767 1.8767 1.8885 1.8885 1.8948 1.8948 8.6953 8.6953 11.0131 11.0131 11.2116 11.2116 12.4065 12.4065 13.0960 13.0960 13.4949 13.4949 13.8086 13.8086 13.8865 13.8865 14.1213 14.1213 14.2677 14.2677 14.5840 14.5840 14.6769 14.6769 15.6468 15.6468 15.8076 15.8076 17.0605 17.0605 17.6762 17.6762 18.2151 18.2151 18.4815 18.4815 19.1440 19.1440 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 ( 1737 PWs) bands (ev): -51.8040 -51.8040 -24.7031 -24.7031 -16.0344 -16.0344 -16.0201 -16.0201 1.4306 1.4306 1.4348 1.4348 1.8788 1.8788 1.8879 1.8879 1.8958 1.8958 8.4036 8.4036 10.4413 10.4413 11.6999 11.6999 12.5859 12.5859 13.0031 13.0031 13.5241 13.5241 13.6343 13.6343 13.9815 13.9815 14.2111 14.2111 14.2943 14.2943 14.4258 14.4258 14.6471 14.6471 15.7015 15.7015 16.1028 16.1028 17.2820 17.2820 17.7705 17.7705 18.1985 18.1985 19.1716 19.1716 19.8937 19.8937 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 ( 1734 PWs) bands (ev): -51.8040 -51.8040 -24.7027 -24.7027 -16.0361 -16.0361 -16.0161 -16.0161 1.4334 1.4334 1.4364 1.4364 1.8827 1.8827 1.8855 1.8855 1.9005 1.9005 8.5046 8.5046 9.7946 9.7946 12.0255 12.0255 12.3788 12.3788 13.2130 13.2130 13.3831 13.3831 13.5511 13.5511 14.1066 14.1066 14.1711 14.1711 14.2435 14.2435 14.3828 14.3828 14.5655 14.5655 15.9188 15.9188 16.2179 16.2179 17.6683 17.6683 18.0197 18.0197 18.2157 18.2157 19.9541 19.9541 20.3114 20.3114 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 ( 1737 PWs) bands (ev): -51.8040 -51.8040 -24.7031 -24.7031 -16.0344 -16.0344 -16.0201 -16.0201 1.4306 1.4306 1.4348 1.4348 1.8788 1.8788 1.8879 1.8879 1.8958 1.8958 8.4036 8.4036 10.4413 10.4413 11.6999 11.6999 12.5859 12.5859 13.0031 13.0031 13.5241 13.5241 13.6343 13.6343 13.9815 13.9815 14.2111 14.2111 14.2943 14.2943 14.4258 14.4258 14.6471 14.6471 15.7015 15.7015 16.1028 16.1028 17.2820 17.2820 17.7705 17.7705 18.1985 18.1985 19.1716 19.1716 19.8937 19.8937 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 ( 1730 PWs) bands (ev): -51.8039 -51.8039 -24.7035 -24.7035 -16.0353 -16.0353 -16.0221 -16.0221 1.4265 1.4265 1.4330 1.4330 1.8735 1.8735 1.8853 1.8853 1.8972 1.8972 8.4587 8.4587 10.7857 10.7857 11.6921 11.6921 12.5699 12.5699 13.2662 13.2662 13.5609 13.5609 13.6651 13.6651 13.8994 13.8994 14.0554 14.0554 14.3600 14.3600 14.6947 14.6947 14.7787 14.7787 15.5775 15.5775 15.7996 15.7996 16.6535 16.6535 17.6686 17.6686 18.0643 18.0643 18.6096 18.6096 19.3551 19.3551 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 ( 1722 PWs) bands (ev): -51.8038 -51.8038 -24.7037 -24.7037 -16.0371 -16.0371 -16.0215 -16.0215 1.4245 1.4245 1.4322 1.4322 1.8715 1.8715 1.8822 1.8822 1.8995 1.8995 8.5151 8.5151 10.8681 10.8681 11.6732 11.6732 12.5386 12.5386 13.4485 13.4485 13.5431 13.5431 13.7239 13.7239 13.8157 13.8157 13.9729 13.9729 14.6259 14.6259 14.7276 14.7276 14.8443 14.8443 15.6418 15.6418 15.7404 15.7404 16.1893 16.1893 17.6099 17.6099 18.1368 18.1368 18.4343 18.4343 18.9852 18.9852 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 ( 1734 PWs) bands (ev): -51.8039 -51.8039 -24.7034 -24.7034 -16.0352 -16.0352 -16.0216 -16.0216 1.4308 1.4308 1.4332 1.4332 1.8787 1.8787 1.8854 1.8854 1.8970 1.8970 8.6072 8.6072 10.5170 10.5170 11.4793 11.4793 12.8289 12.8289 12.8933 12.8933 13.3675 13.3675 13.8518 13.8518 14.0048 14.0048 14.0906 14.0906 14.3521 14.3521 14.4705 14.4705 14.6439 14.6439 15.7404 15.7404 16.0154 16.0154 16.7120 16.7120 17.9706 17.9706 18.3216 18.3216 19.0237 19.0237 19.3194 19.3194 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 ( 1737 PWs) bands (ev): -51.8040 -51.8040 -24.7031 -24.7031 -16.0344 -16.0344 -16.0201 -16.0201 1.4306 1.4306 1.4348 1.4348 1.8788 1.8788 1.8879 1.8879 1.8958 1.8958 8.4036 8.4036 10.4413 10.4413 11.6999 11.6999 12.5859 12.5859 13.0031 13.0031 13.5241 13.5241 13.6343 13.6343 13.9815 13.9815 14.2111 14.2111 14.2943 14.2943 14.4258 14.4258 14.6471 14.6471 15.7015 15.7015 16.1028 16.1028 17.2820 17.2820 17.7705 17.7705 18.1985 18.1985 19.1716 19.1716 19.8937 19.8937 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 ( 1742 PWs) bands (ev): -51.8040 -51.8040 -24.7030 -24.7030 -16.0335 -16.0335 -16.0201 -16.0201 1.4305 1.4305 1.4355 1.4355 1.8824 1.8824 1.8843 1.8843 1.8963 1.8963 8.2778 8.2778 10.6521 10.6521 11.6346 11.6346 12.4552 12.4552 12.9386 12.9386 13.3468 13.3468 13.8737 13.8737 14.0542 14.0542 14.1398 14.1398 14.2884 14.2884 14.4858 14.4858 14.5147 14.5147 15.5903 15.5903 16.3903 16.3903 17.4682 17.4682 17.6235 17.6235 18.4160 18.4160 19.0583 19.0583 20.4946 20.4946 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 = 0.2857-0.6598-0.2916 ( 1734 PWs) bands (ev): -51.8039 -51.8039 -24.7037 -24.7037 -16.0343 -16.0343 -16.0243 -16.0243 1.4306 1.4306 1.4323 1.4323 1.8767 1.8767 1.8885 1.8885 1.8948 1.8948 8.6953 8.6953 11.0131 11.0131 11.2116 11.2116 12.4065 12.4065 13.0960 13.0960 13.4949 13.4949 13.8086 13.8086 13.8865 13.8865 14.1213 14.1213 14.2677 14.2677 14.5840 14.5840 14.6769 14.6769 15.6468 15.6468 15.8076 15.8076 17.0605 17.0605 17.6762 17.6762 18.2151 18.2151 18.4815 18.4815 19.1440 19.1440 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 16.5175 ev ! total energy = -512.84303165 Ry Harris-Foulkes estimate = -512.84303165 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -106.31905657 Ry hartree contribution = 108.24853898 Ry xc contribution = -168.08723111 Ry ewald contribution = -346.68517185 Ry smearing contrib. (-TS) = -0.00011110 Ry convergence has been achieved in 12 iterations Writing output data file TaGaNi2.save init_run : 1.23s CPU 1.32s WALL ( 1 calls) electrons : 40.87s CPU 41.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.01s CPU 1.05s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 33.72s CPU 34.66s WALL ( 12 calls) sum_band : 6.36s CPU 6.49s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.76s CPU 0.77s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 1100 calls) cegterg : 32.58s CPU 33.26s WALL ( 528 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.25s WALL ( 528 calls) addusdens : 0.32s CPU 0.33s WALL ( 12 calls) Called by *egterg: h_psi : 17.86s CPU 18.44s WALL ( 1987 calls) s_psi : 1.78s CPU 1.78s WALL ( 1987 calls) g_psi : 0.05s CPU 0.03s WALL ( 1415 calls) cdiaghg : 11.24s CPU 11.28s WALL ( 1943 calls) cegterg:over : 0.87s CPU 0.92s WALL ( 1415 calls) cegterg:upda : 0.55s CPU 0.58s WALL ( 1415 calls) cegterg:last : 0.40s CPU 0.30s WALL ( 558 calls) cdiaghg:chol : 0.73s CPU 0.63s WALL ( 1943 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 1943 calls) cdiaghg:para : 0.71s CPU 0.69s WALL ( 3886 calls) Called by h_psi: h_psi:vloc : 14.46s CPU 14.88s WALL ( 1987 calls) h_psi:vnl : 3.39s CPU 3.53s WALL ( 1987 calls) add_vuspsi : 2.02s CPU 2.01s WALL ( 1987 calls) General routines calbec : 1.85s CPU 2.02s WALL ( 2515 calls) fft : 0.05s CPU 0.07s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 16.08s CPU 16.68s WALL ( 380260 calls) interpolate : 0.02s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 8.32s CPU 8.65s WALL ( 380747 calls) PWSCF : 46.20s CPU 48.82s WALL This run was terminated on: 18:52: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=