Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:57 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 60 32 9 1863 709 114 Max 61 33 10 1867 732 116 Sum 2185 1159 349 67097 25893 4111 bravais-lattice index = 14 lattice parameter (alat) = 9.8681 a.u. unit-cell volume = 679.4977 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 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)= 9.868118 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) B 3.00 10.81100 B( 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= 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: 67097 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25893 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 188, 56) NL pseudopotentials 0.29 Mb ( 94, 202) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1864) G-vector shells 0.00 Mb ( 484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 188, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.35 Mb ( 202, 2, 56) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 45.99637, renormalised to 46.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 30.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 8.1 secs total energy = -175.07744283 Ry Harris-Foulkes estimate = -176.38805960 Ry estimated scf accuracy < 1.78737585 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-03, avg # of iterations = 3.5 total cpu time spent up to now is 13.1 secs total energy = -175.30425112 Ry Harris-Foulkes estimate = -178.50171888 Ry estimated scf accuracy < 9.12149714 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.4 secs total energy = -175.94773013 Ry Harris-Foulkes estimate = -176.10015689 Ry estimated scf accuracy < 0.40069728 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-04, avg # of iterations = 2.7 total cpu time spent up to now is 20.9 secs total energy = -175.79373513 Ry Harris-Foulkes estimate = -176.17551515 Ry estimated scf accuracy < 1.67347023 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-04, avg # of iterations = 2.2 total cpu time spent up to now is 24.5 secs total energy = -176.05589017 Ry Harris-Foulkes estimate = -176.15028848 Ry estimated scf accuracy < 0.92316219 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 27.5 secs total energy = -176.06244504 Ry Harris-Foulkes estimate = -176.07840932 Ry estimated scf accuracy < 0.17282021 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 30.5 secs total energy = -176.06439592 Ry Harris-Foulkes estimate = -176.06796487 Ry estimated scf accuracy < 0.01659118 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 3.0 total cpu time spent up to now is 34.0 secs total energy = -176.06621642 Ry Harris-Foulkes estimate = -176.06797285 Ry estimated scf accuracy < 0.01518914 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 37.0 secs total energy = -176.06711819 Ry Harris-Foulkes estimate = -176.06712832 Ry estimated scf accuracy < 0.00002172 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 4.0 total cpu time spent up to now is 42.0 secs total energy = -176.06715486 Ry Harris-Foulkes estimate = -176.06716036 Ry estimated scf accuracy < 0.00009056 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 45.0 secs total energy = -176.06715445 Ry Harris-Foulkes estimate = -176.06715624 Ry estimated scf accuracy < 0.00002141 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 47.9 secs total energy = -176.06715489 Ry Harris-Foulkes estimate = -176.06715504 Ry estimated scf accuracy < 0.00000203 Ry iteration # 13 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-09, avg # of iterations = 1.2 total cpu time spent up to now is 50.9 secs total energy = -176.06715491 Ry Harris-Foulkes estimate = -176.06715495 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-10, avg # of iterations = 2.6 total cpu time spent up to now is 54.3 secs total energy = -176.06715495 Ry Harris-Foulkes estimate = -176.06715495 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 2.6 total cpu time spent up to now is 57.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -5.8644 -5.8644 -0.6358 -0.6358 -0.6349 -0.6349 -0.6349 -0.6349 1.0616 1.0616 1.0616 1.0616 1.0633 1.0633 1.2694 1.2694 2.2043 2.2043 2.7276 2.7276 2.7276 2.7276 4.5112 4.5112 4.5245 4.5245 4.5245 4.5245 7.3864 7.3864 7.3864 7.3864 7.4735 7.4735 8.0133 8.0133 8.0133 8.0133 8.7439 8.7439 8.7439 8.7439 8.8006 8.8006 8.9227 8.9227 8.9227 8.9227 10.9027 10.9027 12.7923 12.7923 12.7923 12.7923 12.7929 12.7929 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 0.1636 0.1636 0.1636 0.1636 0.0030 0.0030 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 0.2041 ( 3260 PWs) bands (ev): -5.7244 -5.7244 -1.4885 -1.4885 -0.7574 -0.7574 -0.7572 -0.7572 0.7196 0.7196 1.2779 1.2779 1.2782 1.2782 2.0384 2.0384 2.5289 2.5289 2.5303 2.5303 2.9727 2.9727 4.4159 4.4159 5.1280 5.1280 5.1375 5.1375 7.1069 7.1069 7.1310 7.1310 7.3034 7.3034 7.9075 7.9075 7.9768 7.9768 8.3486 8.3486 8.4664 8.4664 8.4859 8.4859 8.7559 8.7559 8.7981 8.7981 11.4765 11.4765 12.7446 12.7446 13.0806 13.0806 13.0806 13.0806 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 0.0754 0.0754 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3257 PWs) bands (ev): -5.3552 -5.3552 -2.6462 -2.6462 -0.9343 -0.9343 -0.9340 -0.9340 0.3584 0.3584 1.3225 1.3225 1.3249 1.3249 2.9555 2.9555 2.9564 2.9564 3.0621 3.0621 3.7855 3.7855 4.9418 4.9418 5.6819 5.6819 5.6876 5.6876 6.3205 6.3205 6.3231 6.3231 6.4248 6.4248 7.8856 7.8856 8.0091 8.0091 8.0834 8.0834 8.3367 8.3367 8.3371 8.3371 8.8030 8.8030 8.8055 8.8055 12.2052 12.2052 12.2093 12.2093 12.6552 12.6552 12.8975 12.8975 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 0.0025 0.0025 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3214 PWs) bands (ev): -5.0732 -5.0732 -3.2134 -3.2134 -1.0032 -1.0032 -1.0026 -1.0026 0.2368 0.2368 1.2263 1.2263 1.2297 1.2297 3.2160 3.2160 3.8934 3.8934 3.8969 3.8969 4.5214 4.5214 4.5266 4.5266 4.9135 4.9135 5.0671 5.0671 5.6114 5.6114 6.7227 6.7227 6.7482 6.7482 7.9826 7.9826 8.0657 8.0657 8.1442 8.1442 8.2313 8.2313 8.2331 8.2331 9.1211 9.1211 9.1539 9.1539 11.2013 11.2013 11.2070 11.2070 12.6132 12.6132 13.9566 13.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3260 PWs) bands (ev): -5.7244 -5.7244 -1.4884 -1.4884 -0.7574 -0.7574 -0.7572 -0.7572 0.7196 0.7196 1.2779 1.2779 1.2782 1.2782 2.0384 2.0384 2.5289 2.5289 2.5303 2.5303 2.9727 2.9727 4.4159 4.4159 5.1280 5.1280 5.1375 5.1375 7.1069 7.1069 7.1310 7.1310 7.3034 7.3034 7.9075 7.9075 7.9768 7.9768 8.3486 8.3486 8.4664 8.4664 8.4859 8.4859 8.7559 8.7559 8.7981 8.7981 11.4765 11.4765 12.7446 12.7446 13.0806 13.0806 13.0806 13.0806 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 0.0754 0.0754 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3251 PWs) bands (ev): -5.6775 -5.6775 -1.3723 -1.3723 -1.0040 -1.0040 -1.0029 -1.0029 0.4428 0.4428 1.6700 1.6700 1.6708 1.6708 1.7186 1.7186 2.3049 2.3049 2.9249 2.9249 3.1317 3.1317 4.8311 4.8311 4.8411 4.8411 5.3172 5.3172 7.0790 7.0790 7.1028 7.1028 7.4087 7.4087 7.5190 7.5190 8.0883 8.0883 8.3023 8.3023 8.3596 8.3596 8.4399 8.4399 8.5044 8.5044 8.7204 8.7204 11.6464 11.6464 12.5559 12.5559 12.5585 12.5585 13.9852 13.9852 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 0.5252 0.5252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3238 PWs) bands (ev): -5.3802 -5.3802 -2.2695 -2.2695 -1.3311 -1.3311 -1.2026 -1.2026 0.4712 0.4712 1.5521 1.5521 1.6575 1.6575 1.9179 1.9179 3.2992 3.2992 3.4025 3.4025 3.9429 3.9429 5.0126 5.0126 5.3943 5.3943 6.1144 6.1144 6.1214 6.1214 6.3037 6.3037 7.2004 7.2004 7.4035 7.4035 7.8713 7.8713 8.0061 8.0061 8.1270 8.1270 8.4592 8.4592 8.4902 8.4902 8.5937 8.5937 11.8966 11.8966 12.1426 12.1426 12.6229 12.6229 13.2037 13.2037 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3231 PWs) bands (ev): -5.0224 -5.0224 -3.0197 -3.0197 -1.6615 -1.6615 -1.2111 -1.2111 0.5497 0.5497 1.3878 1.3878 1.7177 1.7177 2.5431 2.5431 3.8577 3.8577 3.9087 3.9087 4.5410 4.5410 4.7045 4.7045 5.0280 5.0280 5.6685 5.6685 6.2446 6.2446 6.6841 6.6841 6.8135 6.8135 7.5281 7.5281 7.7318 7.7318 7.8899 7.8899 8.0286 8.0286 8.2663 8.2663 8.9570 8.9570 9.0361 9.0361 11.0742 11.0742 11.4855 11.4855 12.0626 12.0626 13.4882 13.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3223 PWs) bands (ev): -5.1234 -5.1234 -2.8237 -2.8237 -1.7763 -1.7763 -1.0334 -1.0334 0.7455 0.7455 1.3397 1.3397 1.6127 1.6127 2.7018 2.7018 3.0091 3.0091 3.9607 3.9607 4.1235 4.1235 4.9247 4.9247 5.4978 5.4978 5.9511 5.9511 6.0503 6.0503 6.6107 6.6107 6.7402 6.7402 7.5749 7.5749 7.6240 7.6240 8.0159 8.0159 8.1153 8.1153 8.2183 8.2183 8.8278 8.8278 9.0482 9.0482 11.3784 11.3784 11.8203 11.8203 12.0453 12.0453 13.4645 13.4645 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 0.0004 0.0004 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 ( 3230 PWs) bands (ev): -5.5045 -5.5045 -1.9883 -1.9883 -1.5008 -1.5008 -0.7867 -0.7867 1.0926 1.0926 1.1093 1.1093 1.4555 1.4555 2.1334 2.1334 2.3558 2.3558 3.4492 3.4492 3.6288 3.6288 4.8196 4.8196 5.2052 5.2052 5.9545 5.9545 6.0644 6.0644 7.0117 7.0117 7.2053 7.2053 7.7263 7.7263 7.7765 7.7765 8.1106 8.1106 8.2724 8.2724 8.4302 8.4302 8.5205 8.5205 8.6897 8.6897 12.2979 12.2979 12.3364 12.3364 12.6126 12.6126 13.2431 13.2431 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 0.9135 0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3257 PWs) bands (ev): -5.3552 -5.3552 -2.6462 -2.6462 -0.9344 -0.9344 -0.9340 -0.9340 0.3584 0.3584 1.3225 1.3225 1.3249 1.3249 2.9555 2.9555 2.9564 2.9564 3.0621 3.0621 3.7855 3.7855 4.9418 4.9418 5.6819 5.6819 5.6876 5.6876 6.3205 6.3205 6.3231 6.3231 6.4248 6.4248 7.8856 7.8856 8.0091 8.0091 8.0834 8.0834 8.3367 8.3367 8.3371 8.3371 8.8030 8.8030 8.8055 8.8055 12.2052 12.2052 12.2093 12.2093 12.6552 12.6552 12.8975 12.8975 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 0.0025 0.0025 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3238 PWs) bands (ev): -5.3802 -5.3802 -2.2695 -2.2695 -1.3311 -1.3311 -1.2026 -1.2026 0.4712 0.4712 1.5521 1.5521 1.6575 1.6575 1.9179 1.9179 3.2992 3.2992 3.4025 3.4025 3.9429 3.9429 5.0126 5.0126 5.3943 5.3943 6.1144 6.1144 6.1214 6.1214 6.3037 6.3037 7.2004 7.2004 7.4034 7.4034 7.8713 7.8713 8.0061 8.0061 8.1270 8.1270 8.4592 8.4592 8.4902 8.4902 8.5937 8.5937 11.8966 11.8966 12.1426 12.1426 12.6229 12.6229 13.2037 13.2038 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3230 PWs) bands (ev): -5.1797 -5.1797 -2.4506 -2.4506 -1.4601 -1.4601 -1.4585 -1.4585 -0.1646 -0.1646 0.7664 0.7664 2.7888 2.7888 2.7891 2.7891 3.4860 3.4860 3.6733 3.6733 4.5201 4.5201 5.5275 5.5275 5.5387 5.5387 6.1466 6.1466 6.2082 6.2082 6.2168 6.2168 6.4167 6.4167 7.2688 7.2688 7.3542 7.3542 7.8392 7.8392 7.9141 7.9141 8.2983 8.2983 8.3596 8.3596 8.5628 8.5628 11.3583 11.3583 11.3728 11.3728 12.8042 12.8042 13.9985 13.9986 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 0.3849-0.7485 ( 3245 PWs) bands (ev): -4.8815 -4.8815 -2.8392 -2.8392 -2.0434 -2.0434 -1.5109 -1.5109 0.0536 0.0536 0.9925 0.9925 2.7667 2.7667 2.8126 2.8126 3.8526 3.8526 4.6112 4.6112 4.8715 4.8715 4.9953 4.9953 5.0940 5.0940 6.1743 6.1743 6.1946 6.1946 6.5435 6.5435 6.7013 6.7013 7.0970 7.0970 7.3300 7.3300 7.5976 7.5976 7.8010 7.8010 8.3032 8.3032 8.5357 8.5357 8.6224 8.6224 10.8235 10.8235 10.9156 10.9156 12.8736 12.8736 12.9401 12.9401 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3236 PWs) bands (ev): -4.8494 -4.8494 -2.6358 -2.6358 -2.6302 -2.6302 -1.3364 -1.3364 0.3648 0.3648 2.2431 2.2431 2.2790 2.2790 2.5533 2.5533 2.7583 2.7583 3.5325 3.5325 4.8673 4.8673 5.8402 5.8402 5.9676 5.9676 6.1204 6.1204 6.1994 6.1994 6.3071 6.3071 6.7368 6.7368 7.0411 7.0411 7.1941 7.1941 7.5669 7.5669 8.1149 8.1149 8.2043 8.2043 8.6568 8.6568 9.1832 9.1832 11.0356 11.0356 11.1570 11.1570 11.6417 11.6417 13.1849 13.1849 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 0.9916 0.9916 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 ( 3223 PWs) bands (ev): -5.1234 -5.1234 -2.8237 -2.8237 -1.7763 -1.7763 -1.0334 -1.0334 0.7455 0.7455 1.3397 1.3397 1.6127 1.6127 2.7019 2.7019 3.0091 3.0091 3.9607 3.9607 4.1235 4.1235 4.9247 4.9247 5.4978 5.4978 5.9511 5.9511 6.0503 6.0503 6.6107 6.6107 6.7402 6.7402 7.5749 7.5749 7.6240 7.6240 8.0159 8.0159 8.1153 8.1153 8.2183 8.2183 8.8278 8.8278 9.0482 9.0482 11.3784 11.3784 11.8203 11.8203 12.0453 12.0453 13.4645 13.4645 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 0.0004 0.0004 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 ( 3214 PWs) bands (ev): -5.0732 -5.0732 -3.2134 -3.2134 -1.0032 -1.0032 -1.0026 -1.0026 0.2368 0.2368 1.2262 1.2262 1.2297 1.2297 3.2160 3.2160 3.8934 3.8934 3.8969 3.8969 4.5214 4.5214 4.5266 4.5266 4.9135 4.9135 5.0671 5.0671 5.6114 5.6114 6.7227 6.7227 6.7482 6.7482 7.9826 7.9826 8.0657 8.0657 8.1442 8.1442 8.2313 8.2313 8.2331 8.2331 9.1211 9.1211 9.1539 9.1539 11.2013 11.2013 11.2070 11.2070 12.6132 12.6132 13.9566 13.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3231 PWs) bands (ev): -5.0224 -5.0224 -3.0197 -3.0197 -1.6615 -1.6615 -1.2111 -1.2111 0.5497 0.5497 1.3878 1.3878 1.7177 1.7177 2.5431 2.5431 3.8577 3.8577 3.9087 3.9087 4.5410 4.5410 4.7045 4.7045 5.0280 5.0280 5.6685 5.6685 6.2447 6.2447 6.6841 6.6841 6.8135 6.8135 7.5281 7.5281 7.7318 7.7318 7.8899 7.8899 8.0286 8.0286 8.2663 8.2663 8.9570 8.9570 9.0361 9.0361 11.0742 11.0742 11.4855 11.4855 12.0626 12.0626 13.4882 13.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3245 PWs) bands (ev): -4.8815 -4.8815 -2.8392 -2.8392 -2.0434 -2.0434 -1.5109 -1.5109 0.0536 0.0536 0.9925 0.9925 2.7667 2.7667 2.8126 2.8126 3.8526 3.8526 4.6112 4.6112 4.8715 4.8715 4.9953 4.9953 5.0940 5.0940 6.1743 6.1743 6.1946 6.1946 6.5435 6.5435 6.7013 6.7013 7.0970 7.0970 7.3300 7.3300 7.5976 7.5976 7.8010 7.8010 8.3032 8.3032 8.5357 8.5357 8.6224 8.6224 10.8235 10.8235 10.9156 10.9156 12.8736 12.8736 12.9401 12.9401 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3250 PWs) bands (ev): -4.7800 -4.7800 -3.0544 -3.0544 -1.6304 -1.6304 -1.6286 -1.6286 -0.3779 -0.3779 0.3710 0.3710 3.6217 3.6217 3.6223 3.6223 4.0442 4.0442 4.9386 4.9386 4.9413 4.9413 4.9919 4.9919 5.2570 5.2570 5.3038 5.3038 5.4937 5.4937 6.9086 6.9086 6.9668 6.9668 7.2151 7.2151 7.2663 7.2663 7.2725 7.2725 7.8876 7.8876 8.1007 8.1007 8.3143 8.3143 8.4632 8.4632 10.5733 10.5733 10.6056 10.6056 12.6768 12.6768 13.7797 13.7797 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 = 0.1667 0.2887-0.2041 ( 3238 PWs) bands (ev): -5.3802 -5.3802 -2.2695 -2.2695 -1.3311 -1.3311 -1.2026 -1.2026 0.4712 0.4712 1.5521 1.5521 1.6575 1.6575 1.9179 1.9179 3.2992 3.2992 3.4025 3.4025 3.9429 3.9429 5.0126 5.0126 5.3943 5.3943 6.1144 6.1144 6.1214 6.1214 6.3037 6.3037 7.2004 7.2004 7.4034 7.4034 7.8713 7.8713 8.0061 8.0061 8.1270 8.1270 8.4592 8.4592 8.4902 8.4902 8.5937 8.5937 11.8966 11.8966 12.1427 12.1427 12.6229 12.6229 13.2037 13.2037 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 3230 PWs) bands (ev): -5.5045 -5.5045 -1.9883 -1.9883 -1.5008 -1.5008 -0.7868 -0.7868 1.0926 1.0926 1.1093 1.1093 1.4555 1.4555 2.1334 2.1334 2.3558 2.3558 3.4492 3.4492 3.6288 3.6288 4.8196 4.8196 5.2052 5.2052 5.9545 5.9545 6.0644 6.0644 7.0117 7.0117 7.2053 7.2053 7.7263 7.7263 7.7765 7.7765 8.1106 8.1106 8.2724 8.2724 8.4302 8.4302 8.5205 8.5205 8.6897 8.6897 12.2979 12.2979 12.3364 12.3364 12.6126 12.6126 13.2431 13.2431 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 0.9135 0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3224 PWs) bands (ev): -5.0666 -5.0666 -2.5892 -2.5892 -2.0450 -2.0450 -1.4124 -1.4124 0.7851 0.7851 1.3850 1.3850 1.5687 1.5687 2.6731 2.6731 3.3411 3.3411 4.1844 4.1844 4.5427 4.5427 4.8847 4.8847 5.7606 5.7606 5.7741 5.7741 6.3412 6.3412 6.4870 6.4870 6.9178 6.9178 7.0950 7.0950 7.5063 7.5063 7.8666 7.8666 7.9503 7.9503 8.3214 8.3214 8.4663 8.4663 8.9289 8.9289 11.2638 11.2638 11.3645 11.3645 12.5380 12.5380 13.1284 13.1284 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 = 0.1667 0.2887-0.6124 ( 3232 PWs) bands (ev): -4.8488 -4.8488 -2.8376 -2.8376 -2.2916 -2.2916 -1.5944 -1.5944 1.1189 1.1189 1.1524 1.1524 2.2967 2.2967 2.5363 2.5363 2.9572 2.9572 4.4012 4.4012 4.7024 4.7024 4.9948 4.9948 5.8975 5.8975 6.0768 6.0768 6.3581 6.3581 6.5242 6.5242 6.9109 6.9109 7.0555 7.0555 7.1980 7.1980 7.5947 7.5947 8.0294 8.0294 8.2420 8.2420 8.6047 8.6047 9.1802 9.1802 10.9241 10.9241 11.4018 11.4018 11.5908 11.5908 13.3542 13.3542 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 0.9998 0.9998 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 ( 3231 PWs) bands (ev): -5.0224 -5.0224 -3.0197 -3.0197 -1.6615 -1.6615 -1.2111 -1.2111 0.5497 0.5497 1.3878 1.3878 1.7177 1.7177 2.5432 2.5432 3.8577 3.8577 3.9087 3.9087 4.5410 4.5410 4.7045 4.7045 5.0280 5.0280 5.6685 5.6685 6.2447 6.2447 6.6841 6.6841 6.8135 6.8135 7.5281 7.5281 7.7317 7.7317 7.8899 7.8899 8.0286 8.0286 8.2663 8.2663 8.9570 8.9570 9.0361 9.0361 11.0742 11.0742 11.4855 11.4855 12.0626 12.0626 13.4882 13.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3223 PWs) bands (ev): -5.1234 -5.1234 -2.8237 -2.8237 -1.7763 -1.7763 -1.0334 -1.0334 0.7455 0.7455 1.3397 1.3397 1.6127 1.6127 2.7018 2.7018 3.0091 3.0091 3.9607 3.9607 4.1235 4.1235 4.9247 4.9247 5.4978 5.4978 5.9511 5.9511 6.0503 6.0503 6.6107 6.6107 6.7402 6.7402 7.5749 7.5749 7.6240 7.6240 8.0159 8.0159 8.1153 8.1153 8.2183 8.2183 8.8278 8.8278 9.0482 9.0482 11.3784 11.3784 11.8203 11.8203 12.0453 12.0453 13.4645 13.4645 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 0.0004 0.0004 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 ( 3224 PWs) bands (ev): -5.0666 -5.0666 -2.5892 -2.5892 -2.0450 -2.0450 -1.4124 -1.4124 0.7851 0.7851 1.3850 1.3850 1.5687 1.5687 2.6731 2.6731 3.3411 3.3411 4.1844 4.1844 4.5427 4.5427 4.8847 4.8847 5.7606 5.7606 5.7741 5.7741 6.3412 6.3412 6.4870 6.4870 6.9178 6.9178 7.0950 7.0950 7.5063 7.5063 7.8666 7.8666 7.9503 7.9503 8.3214 8.3214 8.4663 8.4663 8.9289 8.9289 11.2638 11.2638 11.3645 11.3645 12.5380 12.5380 13.1284 13.1284 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 = 0.1667-0.6736-0.4763 ( 3245 PWs) bands (ev): -4.8815 -4.8815 -2.8392 -2.8392 -2.0433 -2.0433 -1.5109 -1.5109 0.0536 0.0536 0.9925 0.9925 2.7667 2.7667 2.8126 2.8126 3.8526 3.8526 4.6112 4.6112 4.8715 4.8715 4.9953 4.9953 5.0940 5.0940 6.1743 6.1743 6.1946 6.1946 6.5435 6.5435 6.7013 6.7013 7.0970 7.0970 7.3300 7.3300 7.5976 7.5976 7.8010 7.8010 8.3032 8.3032 8.5357 8.5357 8.6224 8.6224 10.8235 10.8235 10.9156 10.9156 12.8736 12.8736 12.9401 12.9401 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3244 PWs) bands (ev): -4.7590 -4.7590 -2.8435 -2.8435 -2.2405 -2.2405 -1.8678 -1.8678 0.6156 0.6156 1.1595 1.1595 2.2963 2.2963 2.8528 2.8528 3.6496 3.6496 4.8584 4.8584 4.9856 4.9856 5.0773 5.0773 5.2017 5.2017 6.1500 6.1500 6.3950 6.3950 6.7861 6.7861 6.9078 6.9078 6.9807 6.9807 7.0448 7.0448 7.2268 7.2268 8.1110 8.1110 8.1466 8.1466 8.3790 8.3790 8.8865 8.8865 10.6946 10.6946 10.9933 10.9933 12.3766 12.3766 13.0070 13.0070 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 = 0.1667-0.6736-0.0680 ( 3232 PWs) bands (ev): -4.8488 -4.8488 -2.8375 -2.8375 -2.2916 -2.2916 -1.5944 -1.5944 1.1189 1.1189 1.1524 1.1524 2.2967 2.2967 2.5363 2.5363 2.9572 2.9572 4.4012 4.4012 4.7024 4.7024 4.9948 4.9948 5.8975 5.8975 6.0768 6.0768 6.3581 6.3581 6.5242 6.5242 6.9109 6.9109 7.0555 7.0555 7.1980 7.1980 7.5947 7.5947 8.0294 8.0294 8.2420 8.2420 8.6047 8.6047 9.1802 9.1802 10.9241 10.9241 11.4018 11.4018 11.5908 11.5908 13.3542 13.3542 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 0.9998 0.9998 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 ( 3236 PWs) bands (ev): -4.8494 -4.8494 -2.6358 -2.6358 -2.6302 -2.6302 -1.3364 -1.3364 0.3648 0.3648 2.2431 2.2431 2.2790 2.2790 2.5533 2.5533 2.7583 2.7583 3.5325 3.5325 4.8673 4.8673 5.8402 5.8402 5.9676 5.9676 6.1204 6.1204 6.1994 6.1994 6.3071 6.3071 6.7368 6.7368 7.0410 7.0410 7.1941 7.1941 7.5669 7.5669 8.1149 8.1149 8.2043 8.2043 8.6568 8.6568 9.1832 9.1832 11.0356 11.0356 11.1570 11.1570 11.6417 11.6417 13.1849 13.1849 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 0.9916 0.9916 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 ( 3232 PWs) bands (ev): -4.8488 -4.8488 -2.8375 -2.8375 -2.2916 -2.2916 -1.5944 -1.5944 1.1189 1.1189 1.1523 1.1523 2.2967 2.2967 2.5363 2.5363 2.9572 2.9572 4.4012 4.4012 4.7024 4.7024 4.9948 4.9948 5.8975 5.8975 6.0768 6.0768 6.3581 6.3581 6.5242 6.5242 6.9109 6.9109 7.0555 7.0555 7.1980 7.1980 7.5947 7.5947 8.0294 8.0294 8.2420 8.2420 8.6047 8.6047 9.1802 9.1802 10.9241 10.9241 11.4018 11.4018 11.5908 11.5908 13.3542 13.3542 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7217 ev ! total energy = -176.06715495 Ry Harris-Foulkes estimate = -176.06715495 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 5.45433090 Ry hartree contribution = 32.84965351 Ry xc contribution = -77.16210026 Ry ewald contribution = -137.20892745 Ry smearing contrib. (-TS) = -0.00011165 Ry convergence has been achieved in 15 iterations Writing output data file NiB12.save init_run : 2.37s CPU 2.46s WALL ( 1 calls) electrons : 52.86s CPU 53.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.25s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 43.55s CPU 44.32s WALL ( 15 calls) sum_band : 8.57s CPU 8.71s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.07s WALL ( 16 calls) newd : 0.60s CPU 0.61s WALL ( 16 calls) mix_rho : 0.05s CPU 0.05s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 992 calls) cegterg : 42.10s CPU 42.68s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.07s WALL ( 480 calls) addusdens : 0.41s CPU 0.41s WALL ( 15 calls) Called by *egterg: h_psi : 32.14s CPU 32.60s WALL ( 1508 calls) s_psi : 1.54s CPU 1.55s WALL ( 1508 calls) g_psi : 0.04s CPU 0.04s WALL ( 996 calls) cdiaghg : 7.67s CPU 7.74s WALL ( 1476 calls) cegterg:over : 0.88s CPU 0.86s WALL ( 996 calls) cegterg:upda : 0.62s CPU 0.63s WALL ( 996 calls) cegterg:last : 0.29s CPU 0.32s WALL ( 480 calls) cdiaghg:chol : 0.46s CPU 0.46s WALL ( 1476 calls) cdiaghg:inve : 0.29s CPU 0.27s WALL ( 1476 calls) cdiaghg:para : 0.43s CPU 0.45s WALL ( 2952 calls) Called by h_psi: h_psi:vloc : 28.00s CPU 28.42s WALL ( 1508 calls) h_psi:vnl : 4.10s CPU 4.13s WALL ( 1508 calls) add_vuspsi : 1.87s CPU 1.93s WALL ( 1508 calls) General routines calbec : 3.03s CPU 3.02s WALL ( 1988 calls) fft : 0.24s CPU 0.22s WALL ( 480 calls) ffts : 0.02s CPU 0.02s WALL ( 124 calls) fftw : 31.52s CPU 32.13s WALL ( 316392 calls) interpolate : 0.06s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 10.09s CPU 10.40s WALL ( 316996 calls) PWSCF : 57.72s CPU 59.86s WALL This run was terminated on: 13:37:57 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=