Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:27: 5 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 45 29 8 1209 627 100 Max 46 30 9 1214 643 105 Sum 1639 1069 313 43599 22899 3695 bravais-lattice index = 14 lattice parameter (alat) = 9.5701 a.u. unit-cell volume = 619.7827 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 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)= 9.570137 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 43599 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 22899 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 158, 74) NL pseudopotentials 0.25 Mb ( 79, 204) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1210) G-vector shells 0.00 Mb ( 347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 158, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.46 Mb ( 204, 2, 74) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 61.99086, renormalised to 62.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.6 secs total energy = -568.21896615 Ry Harris-Foulkes estimate = -569.62213518 Ry estimated scf accuracy < 1.64067334 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 6.5 total cpu time spent up to now is 17.4 secs total energy = -563.02048751 Ry Harris-Foulkes estimate = -576.78816224 Ry estimated scf accuracy < 91.83283419 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 5.3 total cpu time spent up to now is 26.1 secs total energy = -569.47425835 Ry Harris-Foulkes estimate = -569.48193639 Ry estimated scf accuracy < 0.14602591 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 1.5 total cpu time spent up to now is 29.9 secs total energy = -569.44459903 Ry Harris-Foulkes estimate = -569.47562372 Ry estimated scf accuracy < 0.13274138 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 1.6 total cpu time spent up to now is 33.8 secs total energy = -569.44618534 Ry Harris-Foulkes estimate = -569.45420485 Ry estimated scf accuracy < 0.06330830 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 1.4 total cpu time spent up to now is 37.6 secs total energy = -569.44649062 Ry Harris-Foulkes estimate = -569.45008059 Ry estimated scf accuracy < 0.01889197 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 4.0 total cpu time spent up to now is 42.5 secs total energy = -569.44790655 Ry Harris-Foulkes estimate = -569.44838269 Ry estimated scf accuracy < 0.00332244 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 4.9 total cpu time spent up to now is 48.4 secs total energy = -569.44835061 Ry Harris-Foulkes estimate = -569.44854275 Ry estimated scf accuracy < 0.00073121 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.5 total cpu time spent up to now is 52.9 secs total energy = -569.44834344 Ry Harris-Foulkes estimate = -569.44842630 Ry estimated scf accuracy < 0.00057224 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 1.1 total cpu time spent up to now is 56.5 secs total energy = -569.44837409 Ry Harris-Foulkes estimate = -569.44837995 Ry estimated scf accuracy < 0.00003392 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 4.1 total cpu time spent up to now is 63.1 secs total energy = -569.44838311 Ry Harris-Foulkes estimate = -569.44839017 Ry estimated scf accuracy < 0.00002184 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 2.2 total cpu time spent up to now is 67.3 secs total energy = -569.44838616 Ry Harris-Foulkes estimate = -569.44838867 Ry estimated scf accuracy < 0.00001481 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 1.1 total cpu time spent up to now is 71.6 secs total energy = -569.44838741 Ry Harris-Foulkes estimate = -569.44838746 Ry estimated scf accuracy < 0.00000040 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 3.8 total cpu time spent up to now is 77.3 secs total energy = -569.44838747 Ry Harris-Foulkes estimate = -569.44838752 Ry estimated scf accuracy < 0.00000034 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 81.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -28.7034 -28.7034 -28.4603 -28.4603 -9.9246 -9.9246 -9.4330 -9.4330 -8.5461 -8.5461 -8.5461 -8.5461 -7.9842 -7.9842 -7.9842 -7.9842 6.2400 6.2400 9.9856 9.9856 10.1092 10.1092 10.1549 10.1549 10.1549 10.1549 11.0988 11.0988 11.0988 11.0988 11.1320 11.1320 11.1320 11.1320 11.1620 11.1620 12.4533 12.4533 12.4533 12.4533 12.4832 12.4832 12.4832 12.4832 12.5135 12.5135 12.5135 12.5135 12.5675 12.5675 12.6310 12.6310 12.6508 12.6508 12.6508 12.6508 13.3613 13.3613 13.4628 13.4628 13.4628 13.4628 13.4890 13.4890 13.5429 13.5429 13.5430 13.5430 14.2056 14.2056 15.1803 15.1803 15.2627 15.2627 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.9931 0.9931 0.9547 0.9547 0.2856 0.2856 0.2853 0.2853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 2824 PWs) bands (ev): -28.6916 -28.6916 -28.4727 -28.4727 -9.9101 -9.9101 -9.4794 -9.4794 -8.5651 -8.5651 -8.4908 -8.4908 -8.0130 -8.0130 -7.9638 -7.9638 6.5463 6.5463 10.0070 10.0070 10.1205 10.1205 10.1540 10.1540 10.2293 10.2293 10.9613 10.9613 11.1062 11.1062 11.1323 11.1323 11.1632 11.1632 11.1803 11.1803 12.1254 12.1254 12.1620 12.1620 12.2833 12.2833 12.3653 12.3653 12.3940 12.3940 12.5279 12.5279 12.5475 12.5475 12.6346 12.6346 12.8164 12.8164 12.8776 12.8776 12.9032 12.9032 13.3655 13.3655 13.3670 13.3670 13.5196 13.5196 13.5767 13.5767 13.9976 13.9976 14.0482 14.0482 15.1290 15.1290 15.1832 15.1832 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6905 0.6905 0.0323 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 2836 PWs) bands (ev): -28.6625 -28.6625 -28.5022 -28.5022 -9.8730 -9.8730 -9.5743 -9.5743 -8.5995 -8.5995 -8.3716 -8.3716 -8.0841 -8.0841 -7.9267 -7.9267 7.3680 7.3680 9.6952 9.6952 10.1494 10.1494 10.1850 10.1850 10.5379 10.5379 10.6313 10.6313 11.1591 11.1591 11.1918 11.1918 11.2934 11.2934 11.3069 11.3069 11.6644 11.6644 11.8087 11.8087 11.8331 11.8331 11.9546 11.9546 11.9886 11.9886 12.0644 12.0644 12.5044 12.5044 12.5182 12.5182 12.6334 12.6334 12.7271 12.7271 12.8069 12.8069 13.5219 13.5219 13.7703 13.7703 14.0807 14.0807 14.1083 14.1083 14.3219 14.3219 14.3660 14.3660 15.0434 15.0434 15.0995 15.0995 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6532 0.6532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2884 PWs) bands (ev): -28.6429 -28.6429 -28.5221 -28.5221 -9.8459 -9.8459 -9.6282 -9.6282 -8.6152 -8.6152 -8.2903 -8.2903 -8.1428 -8.1428 -7.9096 -7.9096 8.1897 8.1897 9.0201 9.0201 10.1817 10.1817 10.2234 10.2234 10.3633 10.3633 10.8875 10.8875 11.2281 11.2281 11.2790 11.2790 11.4029 11.4029 11.4468 11.4468 11.4563 11.4563 11.4580 11.4580 11.5387 11.5387 11.6132 11.6132 11.8349 11.8349 11.9330 11.9330 12.4934 12.4934 12.5081 12.5081 12.6235 12.6235 12.7187 12.7187 12.8017 12.8017 13.5231 13.5231 14.2117 14.2117 14.2588 14.2588 14.2681 14.2681 14.5254 14.5254 14.5932 14.5932 15.1347 15.1347 15.1849 15.1849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6325 0.6325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2824 PWs) bands (ev): -28.6916 -28.6916 -28.4727 -28.4727 -9.9101 -9.9101 -9.4794 -9.4794 -8.5651 -8.5651 -8.4908 -8.4908 -8.0130 -8.0130 -7.9638 -7.9638 6.5463 6.5463 10.0070 10.0070 10.1205 10.1205 10.1540 10.1540 10.2293 10.2293 10.9613 10.9613 11.1062 11.1062 11.1323 11.1323 11.1632 11.1632 11.1803 11.1803 12.1254 12.1254 12.1620 12.1620 12.2833 12.2833 12.3653 12.3653 12.3940 12.3940 12.5279 12.5279 12.5475 12.5475 12.6347 12.6347 12.8164 12.8164 12.8776 12.8776 12.9032 12.9032 13.3655 13.3655 13.3670 13.3670 13.5196 13.5196 13.5767 13.5767 13.9976 13.9976 14.0482 14.0482 15.1290 15.1290 15.1832 15.1832 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6902 0.6902 0.0323 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2842 PWs) bands (ev): -28.6873 -28.6873 -28.4770 -28.4770 -9.9049 -9.9049 -9.4948 -9.4948 -8.5368 -8.5368 -8.5118 -8.5118 -7.9965 -7.9965 -7.9788 -7.9788 6.6458 6.6458 9.8641 9.8641 10.0891 10.0891 10.2948 10.2948 10.3213 10.3213 10.9631 10.9631 11.1343 11.1343 11.1621 11.1621 11.1716 11.1716 11.1920 11.1920 12.0330 12.0330 12.1002 12.1002 12.2532 12.2532 12.3397 12.3397 12.3611 12.3611 12.4776 12.4776 12.4903 12.4903 12.6057 12.6057 12.8771 12.8771 12.8912 12.8912 12.9948 12.9948 13.0143 13.0143 13.1214 13.1214 13.5340 13.5340 13.7993 13.7993 14.1097 14.1097 14.1537 14.1537 15.1631 15.1631 15.2116 15.2116 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4354 0.4354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 2844 PWs) bands (ev): -28.6625 -28.6625 -28.5022 -28.5022 -9.8739 -9.8739 -9.5732 -9.5732 -8.5741 -8.5741 -8.4148 -8.4148 -8.0533 -8.0533 -7.9401 -7.9401 7.2854 7.2854 9.6755 9.6755 10.0991 10.0991 10.4274 10.4274 10.5634 10.5634 10.7736 10.7736 11.1547 11.1547 11.1776 11.1776 11.2580 11.2580 11.3284 11.3284 11.7431 11.7431 11.8314 11.8314 11.8787 11.8787 11.9089 11.9089 12.0637 12.0637 12.1782 12.1782 12.3989 12.3989 12.4694 12.4694 12.5846 12.5846 12.7439 12.7439 12.8829 12.8829 13.1700 13.1700 13.2059 13.2059 13.8773 13.8773 14.2865 14.2865 14.4182 14.4182 14.6520 14.6520 15.0797 15.0797 15.1572 15.1572 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 1.0000 1.0000 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 0.1925-0.6804 ( 2859 PWs) bands (ev): -28.6349 -28.6349 -28.5302 -28.5302 -9.8373 -9.8373 -9.6446 -9.6446 -8.6078 -8.6078 -8.2954 -8.2954 -8.1407 -8.1407 -7.9070 -7.9070 8.1796 8.1796 9.2482 9.2482 10.0899 10.0899 10.3773 10.3773 10.4482 10.4482 10.8937 10.8937 11.1460 11.1460 11.2260 11.2260 11.3001 11.3001 11.4355 11.4355 11.4481 11.4481 11.5500 11.5500 11.6036 11.6036 11.6800 11.6800 11.8315 11.8315 11.9343 11.9343 12.3935 12.3935 12.4439 12.4439 12.5499 12.5499 12.6855 12.6855 12.7660 12.7660 13.2462 13.2462 13.4531 13.4531 14.2595 14.2595 14.4158 14.4158 14.7548 14.7548 14.9050 14.9050 15.2595 15.2595 15.4920 15.4920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 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 0.1925-0.4763 ( 2850 PWs) bands (ev): -28.6430 -28.6430 -28.5220 -28.5220 -9.8487 -9.8487 -9.6247 -9.6247 -8.6081 -8.6081 -8.3092 -8.3092 -8.1321 -8.1321 -7.9092 -7.9092 7.8885 7.8885 9.5373 9.5373 10.1232 10.1232 10.1618 10.1618 10.5107 10.5107 10.7797 10.7797 11.1378 11.1378 11.2898 11.2898 11.3366 11.3366 11.3830 11.3830 11.4792 11.4792 11.5899 11.5899 11.6650 11.6650 11.7126 11.7126 11.9461 11.9461 12.0726 12.0726 12.4109 12.4109 12.4427 12.4427 12.5348 12.5348 12.6790 12.6790 12.8065 12.8065 13.2478 13.2478 13.3113 13.3113 14.3423 14.3423 14.3989 14.3989 14.6678 14.6678 14.8472 14.8472 15.1061 15.1061 15.3378 15.3378 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 1.0000 1.0000 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 0.1925-0.2722 ( 2838 PWs) bands (ev): -28.6732 -28.6732 -28.4913 -28.4913 -9.8876 -9.8876 -9.5410 -9.5410 -8.5822 -8.5822 -8.4234 -8.4234 -8.0525 -8.0525 -7.9404 -7.9404 7.0204 7.0204 10.0285 10.0285 10.0534 10.0534 10.0567 10.0567 10.4958 10.4958 10.7753 10.7753 11.1236 11.1236 11.1875 11.1875 11.2125 11.2125 11.3100 11.3100 11.7380 11.7380 12.0166 12.0166 12.1135 12.1135 12.1347 12.1347 12.1993 12.1993 12.2156 12.2156 12.4672 12.4672 12.5269 12.5269 12.5841 12.5841 12.8836 12.8836 12.9666 12.9666 13.0360 13.0360 13.2238 13.2238 13.8767 13.8767 13.9375 13.9375 14.3663 14.3663 14.5071 14.5071 15.0367 15.0367 15.1112 15.1112 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 1.0000 1.0000 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 0.3849-0.1361 ( 2836 PWs) bands (ev): -28.6625 -28.6625 -28.5022 -28.5022 -9.8730 -9.8730 -9.5743 -9.5743 -8.5995 -8.5995 -8.3716 -8.3716 -8.0841 -8.0841 -7.9267 -7.9267 7.3680 7.3680 9.6952 9.6952 10.1494 10.1494 10.1850 10.1850 10.5379 10.5379 10.6313 10.6313 11.1591 11.1591 11.1918 11.1918 11.2934 11.2934 11.3069 11.3069 11.6644 11.6644 11.8087 11.8087 11.8331 11.8331 11.9546 11.9546 11.9886 11.9886 12.0644 12.0644 12.5044 12.5044 12.5183 12.5183 12.6334 12.6334 12.7271 12.7271 12.8069 12.8069 13.5219 13.5219 13.7702 13.7702 14.0807 14.0807 14.1083 14.1083 14.3219 14.3219 14.3660 14.3660 15.0434 15.0434 15.0995 15.0995 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6528 0.6528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2844 PWs) bands (ev): -28.6625 -28.6625 -28.5022 -28.5022 -9.8739 -9.8739 -9.5732 -9.5732 -8.5741 -8.5741 -8.4148 -8.4148 -8.0533 -8.0533 -7.9401 -7.9401 7.2854 7.2854 9.6755 9.6755 10.0991 10.0991 10.4274 10.4274 10.5634 10.5634 10.7736 10.7736 11.1547 11.1547 11.1776 11.1776 11.2580 11.2580 11.3284 11.3284 11.7431 11.7431 11.8314 11.8314 11.8787 11.8787 11.9089 11.9089 12.0637 12.0637 12.1782 12.1782 12.3989 12.3989 12.4694 12.4694 12.5846 12.5846 12.7439 12.7439 12.8830 12.8830 13.1701 13.1701 13.2060 13.2060 13.8773 13.8773 14.2865 14.2865 14.4182 14.4182 14.6520 14.6520 15.0797 15.0797 15.1572 15.1572 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 1.0000 1.0000 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 0.3849 0.2722 ( 2854 PWs) bands (ev): -28.6431 -28.6431 -28.5219 -28.5219 -9.8476 -9.8476 -9.6258 -9.6258 -8.5116 -8.5116 -8.4716 -8.4716 -8.0031 -8.0031 -7.9728 -7.9728 7.6923 7.6923 9.3651 9.3651 10.3823 10.3823 10.6981 10.6981 10.7208 10.7208 10.8448 10.8448 11.0757 11.0757 11.3210 11.3210 11.3394 11.3394 11.3874 11.3874 11.5418 11.5418 11.6015 11.6015 11.7202 11.7202 11.8238 11.8238 11.8263 11.8263 11.9305 11.9305 12.2569 12.2569 12.2790 12.2790 12.5898 12.5898 12.7504 12.7504 12.7529 12.7529 12.8715 12.8715 13.1283 13.1283 13.9278 13.9278 14.6520 14.6520 14.6797 14.6797 14.7308 14.7308 15.2631 15.2631 15.2921 15.2921 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 1.0000 1.0000 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 0.3849-0.7485 ( 2856 PWs) bands (ev): -28.6128 -28.6128 -28.5523 -28.5523 -9.8069 -9.8069 -9.6914 -9.6914 -8.5661 -8.5661 -8.3731 -8.3731 -8.0723 -8.0723 -7.9250 -7.9250 8.3863 8.3863 9.1697 9.1697 10.3474 10.3474 10.6116 10.6116 10.8134 10.8134 10.9425 10.9425 11.0517 11.0517 11.1610 11.1610 11.2254 11.2254 11.4399 11.4399 11.4611 11.4611 11.5215 11.5215 11.5746 11.5746 11.6370 11.6370 11.7522 11.7522 11.8301 11.8301 12.1362 12.1362 12.1959 12.1959 12.5357 12.5357 12.6095 12.6095 12.7083 12.7083 12.8916 12.8916 13.3114 13.3114 13.8395 13.8395 14.6376 14.6376 15.1199 15.1199 15.3076 15.3076 15.3569 15.3569 15.4482 15.4482 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 1.0000 1.0000 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 0.3849-0.5443 ( 2858 PWs) bands (ev): -28.6128 -28.6128 -28.5524 -28.5524 -9.8109 -9.8109 -9.6871 -9.6871 -8.6052 -8.6052 -8.2645 -8.2645 -8.1680 -8.1680 -7.8986 -7.8986 8.5192 8.5192 9.3102 9.3102 10.0611 10.0611 10.4422 10.4422 10.4814 10.4814 10.8640 10.8640 11.1659 11.1659 11.2044 11.2044 11.2636 11.2636 11.3273 11.3273 11.4096 11.4096 11.5215 11.5215 11.5407 11.5407 11.7571 11.7571 11.9179 11.9179 12.0987 12.0987 12.1901 12.1901 12.2394 12.2394 12.4115 12.4115 12.4657 12.4657 12.7745 12.7745 12.9968 12.9968 13.2596 13.2596 14.1557 14.1557 14.4956 14.4956 15.1215 15.1215 15.2138 15.2138 15.2600 15.2600 16.1875 16.1875 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 1.0000 1.0000 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 0.3849-0.3402 ( 2850 PWs) bands (ev): -28.6430 -28.6430 -28.5220 -28.5220 -9.8487 -9.8487 -9.6247 -9.6247 -8.6081 -8.6081 -8.3092 -8.3092 -8.1321 -8.1321 -7.9092 -7.9092 7.8885 7.8885 9.5373 9.5373 10.1232 10.1232 10.1618 10.1618 10.5107 10.5107 10.7797 10.7797 11.1378 11.1378 11.2898 11.2898 11.3366 11.3366 11.3830 11.3830 11.4792 11.4792 11.5899 11.5899 11.6650 11.6650 11.7126 11.7126 11.9460 11.9460 12.0726 12.0726 12.4109 12.4109 12.4427 12.4427 12.5348 12.5348 12.6790 12.6790 12.8065 12.8065 13.2478 13.2478 13.3113 13.3113 14.3423 14.3423 14.3989 14.3989 14.6678 14.6678 14.8472 14.8472 15.1061 15.1061 15.3378 15.3378 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 1.0000 1.0000 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 = 0.0000-0.5774 0.2041 ( 2884 PWs) bands (ev): -28.6429 -28.6429 -28.5221 -28.5221 -9.8459 -9.8459 -9.6282 -9.6282 -8.6152 -8.6152 -8.2903 -8.2903 -8.1428 -8.1428 -7.9096 -7.9096 8.1897 8.1897 9.0201 9.0201 10.1817 10.1817 10.2234 10.2234 10.3633 10.3633 10.8875 10.8875 11.2281 11.2281 11.2791 11.2791 11.4030 11.4030 11.4468 11.4468 11.4563 11.4563 11.4580 11.4580 11.5387 11.5387 11.6132 11.6132 11.8349 11.8349 11.9329 11.9329 12.4934 12.4934 12.5081 12.5081 12.6235 12.6235 12.7187 12.7187 12.8017 12.8017 13.5231 13.5231 14.2116 14.2116 14.2588 14.2588 14.2681 14.2681 14.5254 14.5254 14.5932 14.5932 15.1347 15.1347 15.1849 15.1849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6321 0.6321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 2859 PWs) bands (ev): -28.6349 -28.6349 -28.5302 -28.5302 -9.8373 -9.8373 -9.6446 -9.6446 -8.6078 -8.6078 -8.2954 -8.2954 -8.1407 -8.1407 -7.9070 -7.9070 8.1796 8.1796 9.2482 9.2482 10.0899 10.0899 10.3773 10.3773 10.4482 10.4482 10.8937 10.8937 11.1460 11.1460 11.2260 11.2260 11.3001 11.3001 11.4355 11.4355 11.4481 11.4481 11.5500 11.5500 11.6036 11.6036 11.6800 11.6800 11.8315 11.8315 11.9343 11.9343 12.3935 12.3935 12.4439 12.4439 12.5499 12.5499 12.6855 12.6855 12.7660 12.7660 13.2462 13.2462 13.4531 13.4531 14.2595 14.2595 14.4158 14.4158 14.7548 14.7548 14.9050 14.9050 15.2595 15.2595 15.4920 15.4920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 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 = 0.0000-0.5774 0.6124 ( 2856 PWs) bands (ev): -28.6128 -28.6128 -28.5523 -28.5523 -9.8069 -9.8069 -9.6914 -9.6914 -8.5661 -8.5661 -8.3731 -8.3731 -8.0723 -8.0723 -7.9250 -7.9250 8.3863 8.3863 9.1697 9.1697 10.3474 10.3474 10.6116 10.6116 10.8134 10.8134 10.9425 10.9425 11.0517 11.0517 11.1610 11.1610 11.2254 11.2254 11.4399 11.4399 11.4611 11.4611 11.5215 11.5215 11.5746 11.5746 11.6370 11.6370 11.7522 11.7522 11.8300 11.8300 12.1362 12.1362 12.1960 12.1960 12.5357 12.5357 12.6095 12.6095 12.7083 12.7083 12.8916 12.8916 13.3114 13.3114 13.8395 13.8395 14.6376 14.6376 15.1199 15.1199 15.3076 15.3076 15.3570 15.3570 15.4482 15.4482 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 1.0000 1.0000 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 = 0.0000-0.5774-0.4082 ( 2874 PWs) bands (ev): -28.5826 -28.5826 -28.5826 -28.5826 -9.7533 -9.7533 -9.7533 -9.7533 -8.4806 -8.4806 -8.4806 -8.4806 -7.9841 -7.9841 -7.9841 -7.9841 8.7921 8.7921 8.7921 8.7921 10.6308 10.6308 10.6308 10.6308 11.0054 11.0054 11.0054 11.0054 11.1068 11.1068 11.1068 11.1068 11.3349 11.3349 11.3349 11.3349 11.4865 11.4865 11.4865 11.4865 11.5209 11.5209 11.5209 11.5209 11.8092 11.8092 11.8092 11.8092 11.8521 11.8521 11.8521 11.8521 12.6338 12.6338 12.6339 12.6339 12.7239 12.7239 12.7240 12.7240 13.5339 13.5339 13.5339 13.5339 14.8703 14.8703 14.8703 14.8703 15.4805 15.4805 15.4805 15.4805 15.9818 15.9818 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4374 0.4374 0.4371 0.4371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2844 PWs) bands (ev): -28.6625 -28.6625 -28.5022 -28.5022 -9.8739 -9.8739 -9.5732 -9.5732 -8.5741 -8.5741 -8.4148 -8.4148 -8.0533 -8.0533 -7.9401 -7.9401 7.2854 7.2854 9.6755 9.6755 10.0991 10.0991 10.4274 10.4274 10.5634 10.5634 10.7736 10.7736 11.1547 11.1547 11.1776 11.1776 11.2580 11.2580 11.3284 11.3284 11.7431 11.7431 11.8314 11.8314 11.8787 11.8787 11.9089 11.9089 12.0637 12.0637 12.1782 12.1782 12.3989 12.3989 12.4694 12.4694 12.5846 12.5846 12.7440 12.7440 12.8829 12.8829 13.1701 13.1701 13.2059 13.2059 13.8773 13.8773 14.2865 14.2865 14.4182 14.4182 14.6520 14.6520 15.0797 15.0797 15.1572 15.1572 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 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 2838 PWs) bands (ev): -28.6732 -28.6732 -28.4913 -28.4913 -9.8876 -9.8876 -9.5410 -9.5410 -8.5822 -8.5822 -8.4234 -8.4234 -8.0525 -8.0525 -7.9404 -7.9404 7.0204 7.0204 10.0285 10.0285 10.0534 10.0534 10.0567 10.0567 10.4958 10.4958 10.7753 10.7753 11.1236 11.1236 11.1875 11.1875 11.2125 11.2125 11.3100 11.3100 11.7380 11.7380 12.0166 12.0166 12.1135 12.1135 12.1347 12.1347 12.1993 12.1993 12.2156 12.2156 12.4672 12.4672 12.5269 12.5269 12.5841 12.5841 12.8836 12.8836 12.9666 12.9666 13.0360 13.0360 13.2238 13.2238 13.8766 13.8766 13.9375 13.9375 14.3663 14.3663 14.5070 14.5070 15.0367 15.0367 15.1112 15.1112 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 1.0000 1.0000 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 = 0.1667 0.2887-0.8165 ( 2834 PWs) bands (ev): -28.6349 -28.6349 -28.5301 -28.5301 -9.8386 -9.8386 -9.6430 -9.6430 -8.5903 -8.5903 -8.3423 -8.3423 -8.1034 -8.1034 -7.9153 -7.9153 7.9637 7.9637 9.4774 9.4774 10.1264 10.1264 10.4805 10.4805 10.6307 10.6307 10.8141 10.8141 11.1081 11.1081 11.2466 11.2466 11.2950 11.2950 11.3910 11.3910 11.4857 11.4857 11.5462 11.5462 11.6691 11.6691 11.7512 11.7512 11.8914 11.8914 12.0456 12.0456 12.2192 12.2192 12.4000 12.4000 12.5081 12.5081 12.6176 12.6176 12.7632 12.7632 13.0947 13.0947 13.1960 13.1960 13.9484 13.9484 14.6600 14.6600 14.7652 14.7652 15.0983 15.0983 15.1720 15.1720 15.3672 15.3672 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 1.0000 1.0000 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 = 0.1667 0.2887-0.6124 ( 2846 PWs) bands (ev): -28.6128 -28.6128 -28.5523 -28.5523 -9.8108 -9.8108 -9.6872 -9.6872 -8.6050 -8.6050 -8.2654 -8.2654 -8.1672 -8.1672 -7.8987 -7.8987 8.5510 8.5510 9.2097 9.2097 10.1233 10.1233 10.4505 10.4505 10.5319 10.5319 10.9799 10.9799 10.9977 10.9977 11.2157 11.2157 11.2385 11.2385 11.3481 11.3481 11.3733 11.3733 11.5569 11.5569 11.6163 11.6163 11.7041 11.7041 11.8852 11.8852 12.0055 12.0055 12.1395 12.1395 12.3455 12.3455 12.4195 12.4195 12.5015 12.5015 12.7798 12.7798 13.0386 13.0386 13.3251 13.3251 13.9063 13.9063 14.7408 14.7408 14.8894 14.8894 15.1779 15.1779 15.3075 15.3075 16.2020 16.2020 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 1.0000 1.0000 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 = 0.1667-0.6736 0.1361 ( 2859 PWs) bands (ev): -28.6349 -28.6349 -28.5302 -28.5302 -9.8373 -9.8373 -9.6446 -9.6446 -8.6078 -8.6078 -8.2954 -8.2954 -8.1407 -8.1407 -7.9070 -7.9070 8.1796 8.1796 9.2482 9.2482 10.0899 10.0899 10.3773 10.3773 10.4482 10.4482 10.8937 10.8937 11.1460 11.1460 11.2260 11.2260 11.3001 11.3001 11.4355 11.4355 11.4481 11.4481 11.5500 11.5500 11.6036 11.6036 11.6800 11.6800 11.8315 11.8315 11.9343 11.9343 12.3935 12.3935 12.4439 12.4439 12.5499 12.5499 12.6855 12.6855 12.7660 12.7660 13.2462 13.2462 13.4531 13.4531 14.2595 14.2595 14.4158 14.4158 14.7548 14.7548 14.9050 14.9050 15.2595 15.2595 15.4920 15.4920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 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 = 0.1667-0.6736 0.3402 ( 2850 PWs) bands (ev): -28.6430 -28.6430 -28.5220 -28.5220 -9.8487 -9.8487 -9.6247 -9.6247 -8.6081 -8.6081 -8.3092 -8.3092 -8.1321 -8.1321 -7.9092 -7.9092 7.8885 7.8885 9.5373 9.5373 10.1232 10.1232 10.1618 10.1618 10.5107 10.5107 10.7797 10.7797 11.1378 11.1378 11.2898 11.2898 11.3366 11.3366 11.3830 11.3830 11.4792 11.4792 11.5899 11.5899 11.6650 11.6650 11.7126 11.7126 11.9460 11.9460 12.0726 12.0726 12.4109 12.4109 12.4427 12.4427 12.5348 12.5348 12.6790 12.6790 12.8065 12.8065 13.2478 13.2478 13.3113 13.3113 14.3423 14.3423 14.3989 14.3989 14.6678 14.6678 14.8472 14.8472 15.1061 15.1061 15.3378 15.3378 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 1.0000 1.0000 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 = 0.1667-0.6736 0.5443 ( 2834 PWs) bands (ev): -28.6349 -28.6349 -28.5301 -28.5301 -9.8386 -9.8386 -9.6430 -9.6430 -8.5903 -8.5903 -8.3423 -8.3423 -8.1034 -8.1034 -7.9153 -7.9153 7.9637 7.9637 9.4774 9.4774 10.1264 10.1264 10.4805 10.4805 10.6307 10.6307 10.8141 10.8141 11.1081 11.1081 11.2466 11.2466 11.2950 11.2950 11.3910 11.3910 11.4857 11.4857 11.5462 11.5462 11.6691 11.6691 11.7512 11.7512 11.8914 11.8914 12.0456 12.0456 12.2192 12.2192 12.4000 12.4000 12.5081 12.5081 12.6176 12.6176 12.7632 12.7632 13.0947 13.0947 13.1960 13.1960 13.9484 13.9484 14.6600 14.6600 14.7652 14.7652 15.0983 15.0983 15.1720 15.1720 15.3672 15.3672 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 1.0000 1.0000 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 = 0.1667-0.6736-0.4763 ( 2856 PWs) bands (ev): -28.6128 -28.6128 -28.5523 -28.5523 -9.8069 -9.8069 -9.6914 -9.6914 -8.5661 -8.5661 -8.3731 -8.3731 -8.0723 -8.0723 -7.9250 -7.9250 8.3863 8.3863 9.1697 9.1697 10.3475 10.3475 10.6116 10.6116 10.8134 10.8134 10.9425 10.9425 11.0517 11.0517 11.1610 11.1610 11.2254 11.2254 11.4399 11.4399 11.4611 11.4611 11.5215 11.5215 11.5746 11.5746 11.6370 11.6370 11.7522 11.7522 11.8300 11.8300 12.1362 12.1362 12.1959 12.1959 12.5357 12.5357 12.6095 12.6095 12.7083 12.7083 12.8916 12.8916 13.3114 13.3114 13.8395 13.8395 14.6376 14.6376 15.1199 15.1199 15.3076 15.3076 15.3569 15.3569 15.4482 15.4482 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 1.0000 1.0000 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 = 0.1667-0.6736-0.2722 ( 2860 PWs) bands (ev): -28.5826 -28.5826 -28.5826 -28.5826 -9.7817 -9.7817 -9.7244 -9.7244 -8.5849 -8.5849 -8.3225 -8.3225 -8.1140 -8.1140 -7.9078 -7.9078 8.8791 8.8791 8.8991 8.8991 10.4225 10.4225 10.4483 10.4483 10.8810 10.8810 10.8904 10.8904 11.0707 11.0707 11.0810 11.0810 11.2174 11.2174 11.2441 11.2441 11.4386 11.4386 11.4401 11.4401 11.6663 11.6663 11.7000 11.7000 11.8101 11.8101 11.8619 11.8619 12.0937 12.0937 12.1340 12.1340 12.4330 12.4330 12.5266 12.5266 12.8168 12.8168 12.8372 12.8372 13.5129 13.5129 13.5131 13.5131 14.9271 14.9271 14.9507 14.9507 15.3426 15.3426 15.3501 15.3501 16.3248 16.3249 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7850 0.7850 0.7817 0.7817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2846 PWs) bands (ev): -28.6128 -28.6128 -28.5523 -28.5523 -9.8108 -9.8108 -9.6872 -9.6872 -8.6050 -8.6050 -8.2654 -8.2654 -8.1672 -8.1672 -7.8987 -7.8987 8.5510 8.5510 9.2097 9.2097 10.1233 10.1233 10.4505 10.4505 10.5319 10.5319 10.9799 10.9799 10.9977 10.9977 11.2157 11.2157 11.2385 11.2385 11.3480 11.3480 11.3733 11.3733 11.5569 11.5569 11.6163 11.6163 11.7040 11.7040 11.8852 11.8852 12.0055 12.0055 12.1395 12.1395 12.3455 12.3455 12.4195 12.4195 12.5015 12.5015 12.7798 12.7798 13.0386 13.0386 13.3250 13.3250 13.9063 13.9063 14.7408 14.7408 14.8894 14.8894 15.1779 15.1779 15.3075 15.3075 16.2020 16.2020 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 1.0000 1.0000 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 = 0.3333-0.5774 0.0000 ( 2858 PWs) bands (ev): -28.6128 -28.6128 -28.5524 -28.5524 -9.8109 -9.8109 -9.6871 -9.6871 -8.6052 -8.6052 -8.2645 -8.2645 -8.1680 -8.1680 -7.8986 -7.8986 8.5192 8.5192 9.3102 9.3102 10.0611 10.0611 10.4422 10.4422 10.4814 10.4814 10.8640 10.8640 11.1658 11.1658 11.2044 11.2044 11.2636 11.2636 11.3272 11.3272 11.4096 11.4096 11.5215 11.5215 11.5407 11.5407 11.7571 11.7571 11.9179 11.9179 12.0987 12.0987 12.1901 12.1901 12.2394 12.2394 12.4115 12.4115 12.4657 12.4657 12.7745 12.7745 12.9968 12.9968 13.2595 13.2595 14.1557 14.1557 14.4957 14.4957 15.1215 15.1215 15.2138 15.2138 15.2600 15.2600 16.1876 16.1876 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 1.0000 1.0000 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 = 0.3333-0.5774 0.2041 ( 2846 PWs) bands (ev): -28.6128 -28.6128 -28.5523 -28.5523 -9.8108 -9.8108 -9.6872 -9.6872 -8.6050 -8.6050 -8.2654 -8.2654 -8.1672 -8.1672 -7.8987 -7.8987 8.5510 8.5510 9.2098 9.2098 10.1233 10.1233 10.4505 10.4505 10.5319 10.5319 10.9800 10.9800 10.9977 10.9977 11.2156 11.2156 11.2385 11.2385 11.3480 11.3480 11.3733 11.3733 11.5569 11.5569 11.6163 11.6163 11.7040 11.7040 11.8851 11.8851 12.0055 12.0055 12.1395 12.1395 12.3455 12.3455 12.4195 12.4195 12.5015 12.5015 12.7798 12.7798 13.0386 13.0386 13.3250 13.3250 13.9063 13.9063 14.7408 14.7408 14.8894 14.8894 15.1779 15.1779 15.3075 15.3075 16.2020 16.2020 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 1.0000 1.0000 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 the Fermi energy is 13.5305 ev ! total energy = -569.44838749 Ry Harris-Foulkes estimate = -569.44838750 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.97037881 Ry hartree contribution = 114.39048611 Ry xc contribution = -202.95832638 Ry ewald contribution = -391.90982900 Ry smearing contrib. (-TS) = -0.00033941 Ry convergence has been achieved in 15 iterations Writing output data file YNi2.save init_run : 2.40s CPU 2.50s WALL ( 1 calls) electrons : 75.20s CPU 76.45s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.15s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 62.96s CPU 64.00s WALL ( 15 calls) sum_band : 10.93s CPU 11.10s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.06s CPU 0.05s WALL ( 16 calls) newd : 1.26s CPU 1.28s WALL ( 16 calls) mix_rho : 0.03s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.12s WALL ( 992 calls) cegterg : 60.68s CPU 61.49s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.22s CPU 3.21s WALL ( 480 calls) addusdens : 0.45s CPU 0.46s WALL ( 15 calls) Called by *egterg: h_psi : 38.02s CPU 38.61s WALL ( 1887 calls) s_psi : 3.25s CPU 3.29s WALL ( 1887 calls) g_psi : 0.04s CPU 0.05s WALL ( 1375 calls) cdiaghg : 16.20s CPU 16.39s WALL ( 1855 calls) cegterg:over : 1.72s CPU 1.73s WALL ( 1375 calls) cegterg:upda : 1.17s CPU 1.17s WALL ( 1375 calls) cegterg:last : 0.59s CPU 0.62s WALL ( 528 calls) cdiaghg:chol : 0.93s CPU 0.96s WALL ( 1855 calls) cdiaghg:inve : 0.62s CPU 0.61s WALL ( 1855 calls) cdiaghg:para : 1.08s CPU 1.13s WALL ( 3710 calls) Called by h_psi: h_psi:vloc : 30.72s CPU 31.28s WALL ( 1887 calls) h_psi:vnl : 7.22s CPU 7.26s WALL ( 1887 calls) add_vuspsi : 4.06s CPU 4.07s WALL ( 1887 calls) General routines calbec : 4.24s CPU 4.31s WALL ( 2367 calls) fft : 0.11s CPU 0.12s WALL ( 480 calls) ffts : 0.01s CPU 0.02s WALL ( 124 calls) fftw : 34.04s CPU 34.81s WALL ( 443984 calls) interpolate : 0.04s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 12.64s CPU 12.97s WALL ( 444588 calls) PWSCF : 1m21.02s CPU 1m23.67s WALL This run was terminated on: 20:28:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=