Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:43 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 74 22 6 2514 400 66 Max 75 23 7 2516 418 69 Sum 2677 793 241 90537 14649 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.7301 a.u. unit-cell volume = 326.6229 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.730137 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 90537 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 14649 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 110, 36) NL pseudopotentials 0.09 Mb ( 55, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2515) G-vector shells 0.00 Mb ( 604) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 110, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 27.99826, renormalised to 28.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 11.7 secs total energy = -265.41402540 Ry Harris-Foulkes estimate = -266.11039820 Ry estimated scf accuracy < 0.81040828 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 5.2 total cpu time spent up to now is 20.4 secs total energy = -263.09561511 Ry Harris-Foulkes estimate = -270.81040961 Ry estimated scf accuracy < 59.66524413 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 4.0 total cpu time spent up to now is 28.3 secs total energy = -265.96300965 Ry Harris-Foulkes estimate = -266.10487772 Ry estimated scf accuracy < 0.63638243 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 2.6 total cpu time spent up to now is 33.1 secs total energy = -265.99074114 Ry Harris-Foulkes estimate = -266.01393335 Ry estimated scf accuracy < 0.14039887 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-04, avg # of iterations = 2.6 total cpu time spent up to now is 38.0 secs total energy = -266.00646288 Ry Harris-Foulkes estimate = -266.00728904 Ry estimated scf accuracy < 0.00488785 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 4.0 total cpu time spent up to now is 45.4 secs total energy = -266.00598227 Ry Harris-Foulkes estimate = -266.00883337 Ry estimated scf accuracy < 0.01423316 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 3.1 total cpu time spent up to now is 50.5 secs total energy = -266.00750378 Ry Harris-Foulkes estimate = -266.00753580 Ry estimated scf accuracy < 0.00069191 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 2.4 total cpu time spent up to now is 55.4 secs total energy = -266.00750290 Ry Harris-Foulkes estimate = -266.00754725 Ry estimated scf accuracy < 0.00038641 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 1.0 total cpu time spent up to now is 59.4 secs total energy = -266.00750094 Ry Harris-Foulkes estimate = -266.00751558 Ry estimated scf accuracy < 0.00010625 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 2.1 total cpu time spent up to now is 64.0 secs total energy = -266.00750481 Ry Harris-Foulkes estimate = -266.00750772 Ry estimated scf accuracy < 0.00001383 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-08, avg # of iterations = 3.4 total cpu time spent up to now is 69.5 secs total energy = -266.00750743 Ry Harris-Foulkes estimate = -266.00750779 Ry estimated scf accuracy < 0.00000110 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 3.4 total cpu time spent up to now is 75.4 secs total energy = -266.00750771 Ry Harris-Foulkes estimate = -266.00750771 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.8 total cpu time spent up to now is 81.8 secs total energy = -266.00750772 Ry Harris-Foulkes estimate = -266.00750773 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 85.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -51.6628 -51.6628 -26.0839 -26.0839 -25.2586 -25.2586 -25.2586 -25.2586 0.4031 0.4031 8.8822 8.8822 9.0148 9.0148 9.0148 9.0148 9.7414 9.7414 9.7414 9.7414 11.5756 11.5756 11.6147 11.6147 11.6147 11.6147 13.1481 13.1481 13.1481 13.1481 14.3654 14.3654 14.9227 14.9227 14.9227 14.9227 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 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1856 PWs) bands (ev): -51.6627 -51.6627 -26.0843 -26.0843 -25.2597 -25.2597 -25.2586 -25.2586 0.5911 0.5911 8.7001 8.7001 8.8828 8.8828 8.9011 8.9578 9.7797 9.8176 9.8176 9.8705 11.0561 11.0561 11.5044 11.5044 11.5366 11.5511 13.0418 13.0504 13.0504 13.0751 14.1121 14.1121 14.9079 14.9079 15.2129 15.2204 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 0.3189 0.1998 0.1998 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1847 PWs) bands (ev): -51.6625 -51.6625 -26.0854 -26.0854 -25.2624 -25.2624 -25.2585 -25.2585 1.1210 1.1210 7.8603 7.8603 8.6876 8.6876 8.7428 8.8019 9.8937 9.9160 9.9160 10.0102 10.2762 10.2762 11.3477 11.3477 11.3774 11.4155 13.0069 13.0197 13.0197 13.0402 13.7410 13.7410 15.4766 15.4766 15.7442 15.7489 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 0.8596 0.7041 0.7041 0.3455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1844 PWs) bands (ev): -51.6623 -51.6623 -26.0866 -26.0866 -25.2651 -25.2651 -25.2584 -25.2584 1.8416 1.8416 6.5972 6.5972 8.5492 8.5492 8.6327 8.6678 9.8838 9.8838 9.9540 10.0331 10.0444 10.0444 11.2808 11.2808 11.2905 11.3245 13.1284 13.1303 13.1303 13.1477 13.5154 13.5154 15.7832 15.7832 15.9094 15.9094 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 0.0008 0.0007 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1850 PWs) bands (ev): -51.6622 -51.6622 -26.0870 -26.0870 -25.2662 -25.2662 -25.2584 -25.2584 2.2632 2.2632 5.9408 5.9408 8.4989 8.4989 8.6059 8.6059 9.8507 9.8507 9.9885 9.9885 10.0189 10.0189 11.2775 11.2775 11.2902 11.2902 13.2098 13.2098 13.2237 13.2237 13.4093 13.4093 15.4853 15.4853 16.0442 16.0442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1856 PWs) bands (ev): -51.6627 -51.6627 -26.0843 -26.0843 -25.2597 -25.2597 -25.2586 -25.2586 0.5911 0.5911 8.7001 8.7001 8.8828 8.8828 8.9011 8.9578 9.7797 9.8176 9.8176 9.8705 11.0561 11.0561 11.5044 11.5044 11.5366 11.5511 13.0418 13.0504 13.0504 13.0751 14.1121 14.1121 14.9079 14.9079 15.2129 15.2204 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 0.3189 0.1998 0.1998 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1848 PWs) bands (ev): -51.6627 -51.6627 -26.0845 -26.0845 -25.2596 -25.2596 -25.2591 -25.2591 0.6518 0.6518 8.4575 8.4575 8.9694 8.9694 9.0594 9.0594 9.7907 9.7907 9.8514 9.8514 11.1963 11.1963 11.3282 11.3282 11.3816 11.3816 12.9100 12.9100 13.0943 13.0943 14.3556 14.3556 14.6668 14.6668 14.9062 14.9062 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 0.9999 0.9999 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1840 PWs) bands (ev): -51.6625 -51.6625 -26.0855 -26.0854 -25.2617 -25.2617 -25.2592 -25.2592 1.0618 1.0621 7.9249 7.9295 8.8139 8.8345 8.9665 8.9977 9.8522 9.8738 9.9079 9.9720 10.4891 10.4892 11.1609 11.1647 11.2670 11.2744 12.8471 12.8718 13.0212 13.0313 14.0014 14.0163 14.8120 14.8153 15.1465 15.1554 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 0.6803 0.5043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1840 PWs) bands (ev): -51.6623 -51.6623 -26.0867 -26.0865 -25.2645 -25.2643 -25.2593 -25.2593 1.7177 1.7191 7.0058 7.0248 8.4805 8.4806 8.8026 8.8216 9.8803 9.8924 9.9626 10.0212 10.0964 10.1121 11.1035 11.1244 11.1515 11.1780 12.9443 12.9780 13.0770 13.0861 13.6736 13.6821 14.9530 14.9649 15.1639 15.1722 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 0.9984 0.9808 0.0342 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1836 PWs) bands (ev): -51.6621 -51.6621 -26.0875 -26.0872 -25.2661 -25.2658 -25.2593 -25.2593 2.2829 2.2862 6.1734 6.1973 8.3313 8.3507 8.6567 8.6580 9.8420 9.8693 9.9985 10.0118 10.0456 10.0469 11.0667 11.0911 11.1772 11.1806 13.0685 13.1027 13.2146 13.2164 13.4184 13.4216 14.9245 14.9286 15.2170 15.2246 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 0.0620 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1838 PWs) bands (ev): -51.6622 -51.6622 -26.0873 -26.0870 -25.2658 -25.2654 -25.2593 -25.2593 2.1451 2.1481 6.3770 6.4028 8.3910 8.4230 8.5724 8.5927 9.8425 9.8775 9.9990 10.0311 10.0475 10.0840 11.0070 11.0567 11.2066 11.2247 13.1014 13.1189 13.1860 13.1958 13.4619 13.4690 14.7625 14.7748 15.7625 15.7694 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 0.0059 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1852 PWs) bands (ev): -51.6624 -51.6624 -26.0863 -26.0861 -25.2637 -25.2634 -25.2591 -25.2591 1.4870 1.4881 7.3839 7.4070 8.5460 8.5735 8.7022 8.7419 9.8811 9.8898 9.9718 10.0559 10.1556 10.1830 10.9279 11.0021 11.3224 11.3459 13.0344 13.0402 13.0475 13.0581 13.7904 13.8070 14.6506 14.6690 16.1347 16.1447 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 0.4470 0.3453 0.2362 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1855 PWs) bands (ev): -51.6626 -51.6626 -26.0851 -26.0850 -25.2611 -25.2610 -25.2588 -25.2588 0.8916 0.8918 8.2616 8.2625 8.6864 8.7152 8.9681 8.9957 9.8243 9.8772 9.8905 9.9680 10.6333 10.6504 11.0561 11.1376 11.4991 11.5119 12.9586 12.9796 13.0285 13.0460 14.0622 14.0784 14.6334 14.6606 15.7176 15.7226 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 0.9953 0.9784 0.5546 0.2564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1847 PWs) bands (ev): -51.6625 -51.6625 -26.0854 -26.0854 -25.2624 -25.2624 -25.2585 -25.2585 1.1210 1.1210 7.8603 7.8603 8.6876 8.6876 8.7428 8.8019 9.8937 9.9160 9.9160 10.0102 10.2762 10.2762 11.3477 11.3477 11.3774 11.4155 13.0069 13.0197 13.0197 13.0402 13.7410 13.7410 15.4766 15.4766 15.7442 15.7489 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 0.8597 0.7041 0.7041 0.3455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1840 PWs) bands (ev): -51.6625 -51.6625 -26.0855 -26.0854 -25.2617 -25.2617 -25.2592 -25.2592 1.0618 1.0621 7.9249 7.9295 8.8139 8.8345 8.9665 8.9977 9.8522 9.8738 9.9079 9.9720 10.4891 10.4892 11.1609 11.1647 11.2670 11.2744 12.8471 12.8718 13.0212 13.0313 14.0014 14.0163 14.8120 14.8153 15.1465 15.1554 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 0.6804 0.5044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1828 PWs) bands (ev): -51.6623 -51.6623 -26.0862 -26.0862 -25.2623 -25.2623 -25.2604 -25.2604 1.3257 1.3257 7.5249 7.5249 9.0585 9.0585 9.1875 9.1875 9.7424 9.7424 10.0062 10.0062 10.5582 10.5582 10.8671 10.8671 10.9456 10.9456 12.6204 12.6204 12.9469 12.9469 14.3057 14.3057 14.3645 14.3645 14.4523 14.4523 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1840 PWs) bands (ev): -51.6621 -51.6621 -26.0874 -26.0872 -25.2644 -25.2642 -25.2609 -25.2609 1.8364 1.8379 7.0565 7.0730 8.7492 8.7699 9.1039 9.1083 9.7614 9.8162 10.0338 10.0676 10.1539 10.1569 10.7551 10.7646 10.8511 10.8647 12.6405 12.6770 12.9398 12.9448 13.8260 13.8410 14.1649 14.1706 14.4310 14.4357 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 0.9988 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1829 PWs) bands (ev): -51.6620 -51.6620 -26.0882 -26.0879 -25.2660 -25.2655 -25.2613 -25.2612 2.3638 2.3687 6.6424 6.6928 8.0795 8.1148 8.8985 8.9126 9.8006 9.8417 10.0047 10.0217 10.1090 10.1100 10.6624 10.6819 10.9209 10.9238 12.7705 12.8233 13.1661 13.1726 13.4597 13.4689 14.1361 14.1454 14.1599 14.1619 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1829 PWs) bands (ev): -51.6620 -51.6620 -26.0883 -26.0878 -25.2661 -25.2655 -25.2612 -25.2610 2.4722 2.4789 6.5914 6.6734 7.7784 7.8598 8.6835 8.7084 9.7672 9.8112 10.0577 10.1262 10.1332 10.1765 10.5975 10.6748 10.9730 11.0011 12.9830 13.0331 13.2731 13.2755 13.3556 13.3725 13.9209 13.9229 14.6438 14.6549 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 0.9724 0.4701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1829 PWs) bands (ev): -51.6621 -51.6621 -26.0875 -26.0871 -25.2651 -25.2646 -25.2604 -25.2602 2.0409 2.0446 6.9501 7.0158 8.1170 8.1905 8.5646 8.5926 9.8250 9.8731 10.0684 10.0802 10.1319 10.2010 10.6123 10.7235 11.1200 11.1523 13.0665 13.0896 13.1571 13.1686 13.6994 13.7247 13.9484 13.9643 15.5383 15.5491 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 0.0709 0.0138 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1852 PWs) bands (ev): -51.6624 -51.6624 -26.0863 -26.0861 -25.2637 -25.2634 -25.2591 -25.2591 1.4870 1.4881 7.3839 7.4070 8.5460 8.5735 8.7022 8.7419 9.8811 9.8898 9.9718 10.0559 10.1556 10.1830 10.9279 11.0021 11.3224 11.3459 13.0344 13.0402 13.0475 13.0581 13.7904 13.8070 14.6506 14.6690 16.1347 16.1447 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 0.4470 0.3453 0.2362 0.1243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1844 PWs) bands (ev): -51.6623 -51.6623 -26.0866 -26.0866 -25.2651 -25.2651 -25.2584 -25.2584 1.8416 1.8416 6.5972 6.5972 8.5492 8.5492 8.6327 8.6678 9.8838 9.8838 9.9540 10.0331 10.0444 10.0444 11.2808 11.2808 11.2905 11.3245 13.1284 13.1303 13.1303 13.1477 13.5154 13.5154 15.7832 15.7832 15.9094 15.9094 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 0.0008 0.0007 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1840 PWs) bands (ev): -51.6623 -51.6623 -26.0867 -26.0865 -25.2645 -25.2643 -25.2593 -25.2593 1.7177 1.7191 7.0058 7.0248 8.4805 8.4806 8.8026 8.8216 9.8803 9.8924 9.9626 10.0212 10.0964 10.1121 11.1035 11.1244 11.1515 11.1780 12.9443 12.9780 13.0770 13.0861 13.6736 13.6821 14.9530 14.9649 15.1639 15.1722 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 0.9984 0.9808 0.0342 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1840 PWs) bands (ev): -51.6621 -51.6621 -26.0874 -26.0872 -25.2644 -25.2642 -25.2609 -25.2609 1.8364 1.8379 7.0565 7.0730 8.7492 8.7699 9.1039 9.1083 9.7614 9.8162 10.0338 10.0676 10.1539 10.1569 10.7551 10.7646 10.8511 10.8647 12.6405 12.6770 12.9398 12.9448 13.8260 13.8410 14.1649 14.1706 14.4310 14.4357 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 0.9988 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1828 PWs) bands (ev): -51.6620 -51.6620 -26.0882 -26.0882 -25.2655 -25.2655 -25.2618 -25.2618 2.1507 2.1507 6.7911 6.7911 9.1842 9.1842 9.3682 9.3682 9.4937 9.4937 9.9709 9.9709 10.2398 10.2398 10.5113 10.5113 10.6229 10.6229 12.4372 12.4372 12.7718 12.7718 13.7327 13.7327 13.7845 13.7845 14.1042 14.1042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1825 PWs) bands (ev): -51.6618 -51.6618 -26.0889 -26.0886 -25.2665 -25.2662 -25.2623 -25.2622 2.4913 2.4950 6.6593 6.6874 8.5842 8.5976 9.2068 9.2393 9.6867 9.6971 9.8026 9.8971 10.1980 10.2419 10.3997 10.4461 10.6331 10.6590 12.4740 12.5127 12.9139 12.9196 13.4795 13.4987 13.5692 13.5796 13.8424 13.8502 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 0.9998 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1838 PWs) bands (ev): -51.6619 -51.6619 -26.0889 -26.0885 -25.2665 -25.2658 -25.2625 -25.2622 2.6276 2.6350 6.8261 6.9481 7.6149 7.7247 8.9361 8.9673 9.6552 9.6827 10.1114 10.1182 10.1973 10.2472 10.3629 10.3801 10.7551 10.7942 12.6728 12.7277 13.3193 13.3343 13.3868 13.4300 13.6587 13.6832 13.6865 13.7159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1829 PWs) bands (ev): -51.6620 -51.6620 -26.0883 -26.0878 -25.2661 -25.2655 -25.2612 -25.2610 2.4722 2.4789 6.5915 6.6734 7.7784 7.8598 8.6835 8.7084 9.7672 9.8112 10.0577 10.1262 10.1332 10.1765 10.5975 10.6748 10.9730 11.0011 12.9830 13.0331 13.2731 13.2755 13.3556 13.3724 13.9209 13.9229 14.6438 14.6549 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 0.9724 0.4701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1838 PWs) bands (ev): -51.6622 -51.6622 -26.0873 -26.0870 -25.2658 -25.2655 -25.2593 -25.2592 2.1451 2.1481 6.3770 6.4028 8.3910 8.4230 8.5724 8.5927 9.8425 9.8775 9.9990 10.0311 10.0475 10.0840 11.0070 11.0567 11.2066 11.2247 13.1014 13.1189 13.1860 13.1958 13.4619 13.4690 14.7625 14.7748 15.7625 15.7694 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 0.0059 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1850 PWs) bands (ev): -51.6622 -51.6622 -26.0870 -26.0870 -25.2662 -25.2662 -25.2584 -25.2584 2.2632 2.2632 5.9408 5.9408 8.4989 8.4989 8.6059 8.6059 9.8507 9.8507 9.9885 9.9885 10.0189 10.0189 11.2775 11.2775 11.2902 11.2902 13.2098 13.2098 13.2237 13.2237 13.4093 13.4093 15.4853 15.4853 16.0442 16.0442 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 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 0.3572 ( 1836 PWs) bands (ev): -51.6621 -51.6621 -26.0875 -26.0872 -25.2661 -25.2658 -25.2593 -25.2593 2.2829 2.2862 6.1734 6.1973 8.3313 8.3507 8.6567 8.6580 9.8420 9.8693 9.9985 10.0118 10.0456 10.0469 11.0667 11.0911 11.1772 11.1806 13.0685 13.1027 13.2146 13.2164 13.4184 13.4216 14.9245 14.9286 15.2170 15.2246 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 0.0620 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1829 PWs) bands (ev): -51.6620 -51.6620 -26.0882 -26.0879 -25.2660 -25.2655 -25.2613 -25.2612 2.3638 2.3687 6.6424 6.6928 8.0795 8.1148 8.8985 8.9126 9.8006 9.8417 10.0047 10.0217 10.1090 10.1100 10.6624 10.6819 10.9209 10.9238 12.7705 12.8233 13.1661 13.1726 13.4597 13.4689 14.1361 14.1454 14.1599 14.1619 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1825 PWs) bands (ev): -51.6618 -51.6618 -26.0889 -26.0886 -25.2665 -25.2662 -25.2623 -25.2622 2.4913 2.4950 6.6593 6.6874 8.5842 8.5976 9.2068 9.2393 9.6867 9.6971 9.8026 9.8971 10.1980 10.2419 10.3997 10.4461 10.6331 10.6590 12.4740 12.5127 12.9139 12.9196 13.4795 13.4987 13.5692 13.5796 13.8424 13.8502 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 0.9998 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1804 PWs) bands (ev): -51.6618 -51.6618 -26.0891 -26.0891 -25.2670 -25.2670 -25.2623 -25.2623 2.5611 2.5611 6.5437 6.5437 9.2401 9.2401 9.3859 9.3859 9.4877 9.4877 9.6205 9.6205 10.3326 10.3326 10.3564 10.3564 10.5183 10.5183 12.3666 12.3666 12.6883 12.6883 13.4706 13.4706 13.4804 13.4804 13.7813 13.7813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1840 PWs) bands (ev): -51.6625 -51.6625 -26.0855 -26.0854 -25.2617 -25.2617 -25.2592 -25.2592 1.0618 1.0621 7.9249 7.9295 8.8139 8.8345 8.9665 8.9977 9.8522 9.8738 9.9079 9.9720 10.4891 10.4892 11.1609 11.1647 11.2670 11.2744 12.8471 12.8718 13.0212 13.0313 14.0014 14.0163 14.8120 14.8153 15.1465 15.1554 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 0.6803 0.5044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1855 PWs) bands (ev): -51.6626 -51.6626 -26.0851 -26.0850 -25.2612 -25.2610 -25.2588 -25.2588 0.8916 0.8918 8.2616 8.2625 8.6864 8.7152 8.9681 8.9957 9.8243 9.8772 9.8905 9.9680 10.6333 10.6504 11.0561 11.1376 11.4991 11.5119 12.9586 12.9796 13.0285 13.0460 14.0622 14.0784 14.6334 14.6606 15.7176 15.7226 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 0.9953 0.9784 0.5547 0.2564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1839 PWs) bands (ev): -51.6623 -51.6623 -26.0866 -26.0864 -25.2635 -25.2632 -25.2600 -25.2599 1.5313 1.5325 7.3925 7.4138 8.6481 8.7608 8.7852 8.9048 9.8465 9.8711 9.9858 10.0456 10.2234 10.2643 10.7361 10.8238 11.1581 11.2119 12.8616 12.8956 13.0119 13.0158 13.9871 14.0086 14.2410 14.2562 15.1017 15.1209 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 0.8083 0.7602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1837 PWs) bands (ev): -51.6621 -51.6621 -26.0877 -26.0873 -25.2654 -25.2649 -25.2606 -25.2605 2.1347 2.1385 6.7767 6.8231 8.2116 8.2524 8.6961 8.7321 9.8284 9.8765 10.0210 10.0437 10.0870 10.1524 10.6900 10.7516 11.0592 11.0942 12.9751 13.0104 13.1035 13.1180 13.5700 13.5843 14.1423 14.1610 14.7195 14.7276 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 0.9845 0.8257 0.0050 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1826 PWs) bands (ev): -51.6620 -51.6620 -26.0881 -26.0877 -25.2662 -25.2657 -25.2608 -25.2607 2.4577 2.4638 6.4121 6.4660 8.0029 8.0519 8.6723 8.6967 9.7930 9.8334 10.0074 10.0617 10.0958 10.1386 10.7018 10.7366 11.0496 11.0661 13.0590 13.0975 13.1325 13.1663 13.3787 13.3921 14.2803 14.3174 14.3243 14.3473 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 0.1168 0.0078 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1840 PWs) bands (ev): -51.6623 -51.6623 -26.0867 -26.0865 -25.2645 -25.2643 -25.2593 -25.2593 1.7177 1.7191 7.0058 7.0248 8.4805 8.4806 8.8026 8.8216 9.8803 9.8924 9.9626 10.0212 10.0964 10.1121 11.1035 11.1244 11.1515 11.1780 12.9443 12.9780 13.0770 13.0861 13.6736 13.6821 14.9530 14.9649 15.1639 15.1722 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 0.9984 0.9808 0.0342 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1852 PWs) bands (ev): -51.6624 -51.6624 -26.0863 -26.0861 -25.2637 -25.2634 -25.2591 -25.2591 1.4870 1.4881 7.3839 7.4070 8.5460 8.5735 8.7022 8.7419 9.8811 9.8898 9.9718 10.0559 10.1556 10.1830 10.9279 11.0021 11.3224 11.3459 13.0344 13.0402 13.0475 13.0581 13.7904 13.8070 14.6506 14.6690 16.1347 16.1447 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 0.4470 0.3453 0.2362 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1839 PWs) bands (ev): -51.6623 -51.6623 -26.0866 -26.0864 -25.2635 -25.2632 -25.2600 -25.2599 1.5313 1.5325 7.3925 7.4138 8.6481 8.7608 8.7852 8.9048 9.8465 9.8711 9.9858 10.0456 10.2234 10.2643 10.7361 10.8238 11.1581 11.2119 12.8616 12.8956 13.0119 13.0158 13.9871 14.0086 14.2410 14.2562 15.1017 15.1209 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 0.8083 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1840 PWs) bands (ev): -51.6621 -51.6621 -26.0874 -26.0872 -25.2644 -25.2642 -25.2609 -25.2609 1.8364 1.8379 7.0565 7.0730 8.7492 8.7699 9.1039 9.1083 9.7614 9.8162 10.0338 10.0676 10.1539 10.1569 10.7551 10.7646 10.8511 10.8647 12.6405 12.6770 12.9398 12.9448 13.8260 13.8410 14.1649 14.1707 14.4310 14.4357 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 0.9988 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1821 PWs) bands (ev): -51.6620 -51.6619 -26.0883 -26.0880 -25.2657 -25.2653 -25.2618 -25.2617 2.2778 2.2815 6.8100 6.8452 8.4484 8.4963 8.9146 9.0012 9.7945 9.8268 9.9205 9.9463 10.1129 10.2156 10.4575 10.4931 10.8573 10.8774 12.6747 12.7237 12.9810 12.9882 13.5803 13.6164 13.7180 13.7277 14.1030 14.1056 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 0.9762 0.9601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1832 PWs) bands (ev): -51.6619 -51.6619 -26.0888 -26.0883 -25.2663 -25.2655 -25.2624 -25.2622 2.5934 2.6007 6.8211 6.9191 7.7620 7.8441 8.7632 8.8032 9.6701 9.7203 10.0167 10.0843 10.1260 10.2237 10.3213 10.3545 10.9255 10.9496 12.8202 12.8696 13.1940 13.2118 13.3465 13.3686 13.6176 13.6274 13.7943 13.8050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1829 PWs) bands (ev): -51.6619 -51.6619 -26.0886 -26.0881 -25.2660 -25.2653 -25.2620 -25.2618 2.5230 2.5302 6.8421 6.9704 7.6200 7.7418 8.6707 8.7070 9.7186 9.7646 10.0553 10.1310 10.1433 10.2418 10.3659 10.4299 10.9670 10.9923 13.0356 13.0678 13.1439 13.1829 13.3598 13.3884 13.6530 13.6743 14.1048 14.1208 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 0.4264 0.0648 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1837 PWs) bands (ev): -51.6621 -51.6621 -26.0877 -26.0873 -25.2654 -25.2649 -25.2606 -25.2605 2.1347 2.1385 6.7767 6.8231 8.2116 8.2524 8.6961 8.7321 9.8284 9.8765 10.0210 10.0437 10.0870 10.1524 10.6900 10.7516 11.0592 11.0942 12.9751 13.0104 13.1035 13.1180 13.5700 13.5843 14.1423 14.1610 14.7195 14.7276 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 0.9845 0.8257 0.0050 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1836 PWs) bands (ev): -51.6621 -51.6621 -26.0875 -26.0872 -25.2661 -25.2658 -25.2593 -25.2593 2.2829 2.2862 6.1734 6.1973 8.3313 8.3507 8.6567 8.6580 9.8420 9.8693 9.9985 10.0118 10.0456 10.0469 11.0667 11.0911 11.1772 11.1806 13.0685 13.1027 13.2146 13.2164 13.4184 13.4216 14.9245 14.9286 15.2170 15.2246 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 0.0621 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1838 PWs) bands (ev): -51.6622 -51.6622 -26.0873 -26.0870 -25.2658 -25.2655 -25.2593 -25.2592 2.1451 2.1481 6.3770 6.4028 8.3910 8.4230 8.5724 8.5927 9.8425 9.8775 9.9990 10.0311 10.0475 10.0840 11.0070 11.0567 11.2066 11.2247 13.1014 13.1189 13.1860 13.1958 13.4619 13.4690 14.7625 14.7748 15.7625 15.7694 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 0.0059 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1837 PWs) bands (ev): -51.6621 -51.6621 -26.0877 -26.0873 -25.2654 -25.2649 -25.2606 -25.2605 2.1347 2.1385 6.7768 6.8231 8.2116 8.2524 8.6961 8.7321 9.8284 9.8765 10.0210 10.0437 10.0870 10.1524 10.6900 10.7516 11.0592 11.0942 12.9751 13.0104 13.1034 13.1180 13.5700 13.5843 14.1423 14.1610 14.7195 14.7276 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 0.9845 0.8256 0.0050 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1821 PWs) bands (ev): -51.6620 -51.6619 -26.0883 -26.0880 -25.2657 -25.2653 -25.2618 -25.2617 2.2778 2.2815 6.8100 6.8452 8.4484 8.4963 8.9146 9.0012 9.7945 9.8268 9.9205 9.9463 10.1129 10.2156 10.4575 10.4931 10.8574 10.8774 12.6747 12.7237 12.9810 12.9882 13.5803 13.6164 13.7180 13.7277 14.1030 14.1057 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 0.9762 0.9602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1825 PWs) bands (ev): -51.6618 -51.6618 -26.0889 -26.0886 -25.2665 -25.2662 -25.2623 -25.2622 2.4913 2.4950 6.6593 6.6874 8.5842 8.5976 9.2068 9.2393 9.6867 9.6971 9.8026 9.8971 10.1980 10.2419 10.3997 10.4461 10.6331 10.6590 12.4740 12.5127 12.9139 12.9196 13.4795 13.4987 13.5692 13.5796 13.8424 13.8502 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 0.9998 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1826 PWs) bands (ev): -51.6618 -51.6618 -26.0891 -26.0888 -25.2667 -25.2662 -25.2626 -25.2626 2.6218 2.6275 6.7165 6.7609 8.3477 8.3530 8.9300 8.9639 9.6071 9.6611 9.8915 9.9556 10.1617 10.2251 10.2855 10.3165 10.7977 10.8028 12.5680 12.6176 12.9779 12.9833 13.3874 13.4119 13.4625 13.4858 13.7028 13.7201 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 0.9809 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1832 PWs) bands (ev): -51.6619 -51.6619 -26.0888 -26.0883 -25.2663 -25.2655 -25.2624 -25.2622 2.5934 2.6007 6.8211 6.9191 7.7620 7.8441 8.7632 8.8032 9.6701 9.7203 10.0167 10.0843 10.1260 10.2237 10.3213 10.3545 10.9255 10.9496 12.8202 12.8696 13.1940 13.2118 13.3465 13.3686 13.6176 13.6274 13.7943 13.8050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1826 PWs) bands (ev): -51.6620 -51.6620 -26.0881 -26.0877 -25.2662 -25.2657 -25.2608 -25.2607 2.4577 2.4638 6.4121 6.4660 8.0029 8.0519 8.6723 8.6967 9.7930 9.8334 10.0074 10.0617 10.0958 10.1386 10.7018 10.7366 11.0496 11.0661 13.0590 13.0975 13.1325 13.1663 13.3787 13.3921 14.2803 14.3174 14.3243 14.3473 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 0.1168 0.0078 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1829 PWs) bands (ev): -51.6620 -51.6620 -26.0882 -26.0879 -25.2660 -25.2655 -25.2613 -25.2612 2.3638 2.3687 6.6424 6.6928 8.0795 8.1148 8.8985 8.9126 9.8006 9.8417 10.0047 10.0217 10.1090 10.1100 10.6624 10.6819 10.9209 10.9238 12.7705 12.8233 13.1661 13.1726 13.4596 13.4689 14.1361 14.1454 14.1599 14.1619 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1837 PWs) bands (ev): -51.6621 -51.6621 -26.0877 -26.0873 -25.2654 -25.2649 -25.2606 -25.2605 2.1347 2.1385 6.7767 6.8231 8.2116 8.2524 8.6960 8.7321 9.8284 9.8765 10.0210 10.0437 10.0870 10.1524 10.6900 10.7516 11.0592 11.0942 12.9751 13.0104 13.1035 13.1180 13.5700 13.5843 14.1423 14.1610 14.7195 14.7276 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 0.9845 0.8257 0.0050 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1829 PWs) bands (ev): -51.6621 -51.6621 -26.0875 -26.0871 -25.2651 -25.2646 -25.2604 -25.2602 2.0409 2.0446 6.9501 7.0158 8.1170 8.1905 8.5646 8.5926 9.8250 9.8731 10.0684 10.0802 10.1319 10.2010 10.6123 10.7235 11.1200 11.1523 13.0665 13.0896 13.1571 13.1686 13.6994 13.7247 13.9484 13.9643 15.5383 15.5491 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 0.0709 0.0138 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1832 PWs) bands (ev): -51.6619 -51.6619 -26.0888 -26.0883 -25.2663 -25.2655 -25.2624 -25.2622 2.5934 2.6007 6.8211 6.9191 7.7620 7.8441 8.7632 8.8032 9.6701 9.7203 10.0167 10.0843 10.1260 10.2237 10.3213 10.3545 10.9255 10.9496 12.8202 12.8696 13.1940 13.2118 13.3465 13.3686 13.6176 13.6274 13.7943 13.8050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1856 PWs) bands (ev): -51.6619 -51.6619 -26.0891 -26.0885 -25.2662 -25.2653 -25.2631 -25.2629 2.6876 2.6961 7.0552 7.2589 7.5174 7.6994 8.5444 8.5669 9.6083 9.6710 10.0277 10.0626 10.0952 10.1338 10.2531 10.2675 10.9803 11.0232 12.9690 12.9863 13.1625 13.1785 13.1925 13.2359 13.4332 13.4820 13.6032 13.6393 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 0.9900 0.9653 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1829 PWs) bands (ev): -51.6620 -51.6620 -26.0883 -26.0878 -25.2661 -25.2655 -25.2612 -25.2610 2.4722 2.4789 6.5915 6.6734 7.7784 7.8598 8.6835 8.7084 9.7672 9.8112 10.0577 10.1262 10.1332 10.1765 10.5975 10.6748 10.9730 11.0011 12.9830 13.0331 13.2731 13.2755 13.3556 13.3724 13.9209 13.9229 14.6438 14.6549 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 0.9724 0.4702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1826 PWs) bands (ev): -51.6620 -51.6620 -26.0881 -26.0877 -25.2662 -25.2657 -25.2608 -25.2607 2.4577 2.4638 6.4121 6.4660 8.0029 8.0519 8.6723 8.6967 9.7930 9.8334 10.0074 10.0617 10.0958 10.1386 10.7018 10.7366 11.0496 11.0661 13.0590 13.0975 13.1325 13.1663 13.3787 13.3921 14.2803 14.3174 14.3243 14.3473 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 0.1168 0.0078 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1829 PWs) bands (ev): -51.6619 -51.6619 -26.0886 -26.0881 -25.2661 -25.2653 -25.2620 -25.2618 2.5230 2.5302 6.8421 6.9704 7.6200 7.7418 8.6707 8.7070 9.7186 9.7646 10.0553 10.1310 10.1433 10.2418 10.3659 10.4299 10.9670 10.9923 13.0355 13.0678 13.1439 13.1829 13.3598 13.3884 13.6530 13.6743 14.1048 14.1208 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 0.4264 0.0648 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1832 PWs) bands (ev): -51.6619 -51.6619 -26.0888 -26.0883 -25.2663 -25.2655 -25.2624 -25.2622 2.5934 2.6007 6.8211 6.9191 7.7620 7.8441 8.7632 8.8032 9.6701 9.7203 10.0167 10.0843 10.1260 10.2237 10.3213 10.3545 10.9255 10.9496 12.8202 12.8696 13.1940 13.2118 13.3465 13.3686 13.6176 13.6274 13.7943 13.8050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1838 PWs) bands (ev): -51.6619 -51.6619 -26.0889 -26.0885 -25.2665 -25.2658 -25.2625 -25.2622 2.6276 2.6350 6.8261 6.9481 7.6149 7.7247 8.9361 8.9673 9.6552 9.6827 10.1114 10.1182 10.1973 10.2472 10.3629 10.3801 10.7551 10.7942 12.6728 12.7277 13.3193 13.3343 13.3867 13.4300 13.6587 13.6832 13.6865 13.7159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0315 ev ! total energy = -266.00750771 Ry Harris-Foulkes estimate = -266.00750772 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.79260467 Ry hartree contribution = 73.03680338 Ry xc contribution = -74.58184458 Ry ewald contribution = -162.66933091 Ry smearing contrib. (-TS) = -0.00053094 Ry convergence has been achieved in 14 iterations Writing output data file VNiSb.save init_run : 4.44s CPU 2.41s WALL ( 1 calls) electrons : 149.86s CPU 79.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 1.71s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 118.85s CPU 62.80s WALL ( 14 calls) sum_band : 26.26s CPU 13.83s WALL ( 14 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.08s WALL ( 15 calls) newd : 4.53s CPU 2.39s WALL ( 15 calls) mix_rho : 0.20s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.19s WALL ( 1885 calls) cegterg : 115.64s CPU 61.11s WALL ( 910 calls) Called by sum_band: sum_band:bec : 9.32s CPU 4.66s WALL ( 910 calls) addusdens : 2.82s CPU 1.50s WALL ( 14 calls) Called by *egterg: h_psi : 68.22s CPU 37.05s WALL ( 3641 calls) s_psi : 4.15s CPU 2.07s WALL ( 3641 calls) g_psi : 0.10s CPU 0.04s WALL ( 2666 calls) cdiaghg : 39.28s CPU 19.99s WALL ( 3576 calls) cegterg:over : 2.25s CPU 1.17s WALL ( 2666 calls) cegterg:upda : 1.76s CPU 0.81s WALL ( 2666 calls) cegterg:last : 0.74s CPU 0.36s WALL ( 910 calls) cdiaghg:chol : 2.06s CPU 1.04s WALL ( 3576 calls) cdiaghg:inve : 0.80s CPU 0.39s WALL ( 3576 calls) cdiaghg:para : 2.23s CPU 1.15s WALL ( 7152 calls) Called by h_psi: h_psi:vloc : 59.45s CPU 32.43s WALL ( 3641 calls) h_psi:vnl : 8.66s CPU 4.59s WALL ( 3641 calls) add_vuspsi : 5.43s CPU 2.88s WALL ( 3641 calls) General routines calbec : 4.28s CPU 2.28s WALL ( 4551 calls) fft : 0.50s CPU 0.26s WALL ( 449 calls) ffts : 0.07s CPU 0.04s WALL ( 116 calls) fftw : 65.98s CPU 36.00s WALL ( 411308 calls) interpolate : 0.14s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 27.89s CPU 15.38s WALL ( 411873 calls) PWSCF : 2m38.62s CPU 1m28.40s WALL This run was terminated on: 4:26:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=