Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:44 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 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 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 110 32 9 9300 1492 227 Max 111 33 10 9307 1515 232 Sum 3985 1177 337 334975 54105 8233 bravais-lattice index = 14 lattice parameter (alat) = 9.4543 a.u. unit-cell volume = 1208.2817 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 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)= 9.454299 celldm(2)= 1.000000 celldm(3)= 1.651009 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.651009 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.605690 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ta 13.00 180.94790 Ta( 1.00) Si 4.00 28.08550 Si( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8255047 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8255047 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8255047 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8255047 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8255047 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8255047 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8255047 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8255047 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8255047 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8255047 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8255047 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8255047 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2018967), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2018967), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2018967), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2018967), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2018967), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2018967), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2018967), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 334975 G-vectors FFT dimensions: ( 80, 80, 128) Smooth grid: 54105 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 380, 166) NL pseudopotentials 1.18 Mb ( 190, 408) Each V/rho on FFT grid 0.39 Mb ( 25600) Each G-vector array 0.07 Mb ( 9307) G-vector shells 0.03 Mb ( 4163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.85 Mb ( 380, 664) Each subspace H/S matrix 0.42 Mb ( 166, 166) Each matrix 2.07 Mb ( 408, 2, 166) Arrays for rho mixing 3.12 Mb ( 25600, 8) Initial potential from superposition of free atoms starting charge 137.99013, renormalised to 138.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 64.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 18.4 secs total energy = -1456.95072827 Ry Harris-Foulkes estimate = -1459.19120813 Ry estimated scf accuracy < 2.76543560 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 5.1 total cpu time spent up to now is 37.9 secs total energy = -1453.23901772 Ry Harris-Foulkes estimate = -1465.57906735 Ry estimated scf accuracy < 57.11381580 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 6.5 total cpu time spent up to now is 58.4 secs total energy = -1458.74991810 Ry Harris-Foulkes estimate = -1458.80436027 Ry estimated scf accuracy < 0.25307439 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.1 total cpu time spent up to now is 68.7 secs total energy = -1458.76598053 Ry Harris-Foulkes estimate = -1458.77498865 Ry estimated scf accuracy < 0.02298638 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 6.8 total cpu time spent up to now is 89.4 secs total energy = -1458.77599448 Ry Harris-Foulkes estimate = -1458.77764394 Ry estimated scf accuracy < 0.00725881 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-06, avg # of iterations = 1.9 total cpu time spent up to now is 97.9 secs total energy = -1458.77614890 Ry Harris-Foulkes estimate = -1458.77644282 Ry estimated scf accuracy < 0.00134662 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-07, avg # of iterations = 5.1 total cpu time spent up to now is 111.3 secs total energy = -1458.77645428 Ry Harris-Foulkes estimate = -1458.77652476 Ry estimated scf accuracy < 0.00038693 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.1 total cpu time spent up to now is 120.1 secs total energy = -1458.77646781 Ry Harris-Foulkes estimate = -1458.77648188 Ry estimated scf accuracy < 0.00005166 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 4.1 total cpu time spent up to now is 132.6 secs total energy = -1458.77648296 Ry Harris-Foulkes estimate = -1458.77648919 Ry estimated scf accuracy < 0.00003199 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 2.6 total cpu time spent up to now is 142.2 secs total energy = -1458.77648552 Ry Harris-Foulkes estimate = -1458.77648591 Ry estimated scf accuracy < 0.00000138 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 5.3 total cpu time spent up to now is 157.6 secs total energy = -1458.77648643 Ry Harris-Foulkes estimate = -1458.77648649 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.9 total cpu time spent up to now is 168.9 secs total energy = -1458.77648646 Ry Harris-Foulkes estimate = -1458.77648647 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-11, avg # of iterations = 2.4 total cpu time spent up to now is 178.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6791 PWs) bands (ev): -50.6081 -50.6081 -50.5996 -50.5996 -50.5757 -50.5757 -50.5677 -50.5677 -46.9649 -46.9649 -46.9643 -46.9643 -46.7679 -46.7679 -46.7679 -46.7679 -46.7679 -46.7679 -46.7679 -46.7679 -23.5279 -23.5279 -23.5073 -23.5073 -23.4287 -23.4287 -23.4105 -23.4105 -21.5610 -21.5610 -21.5605 -21.5605 -21.3936 -21.3936 -21.3924 -21.3924 -21.1860 -21.1860 -21.1719 -21.1719 -20.6861 -20.6861 -20.6850 -20.6850 -20.6589 -20.6589 -20.6490 -20.6490 -20.5210 -20.5210 -20.5204 -20.5204 -20.2076 -20.2076 -20.2072 -20.2072 -20.2001 -20.2001 -20.1996 -20.1996 -19.9536 -19.9536 -19.9531 -19.9531 -14.9253 -14.9253 -14.9152 -14.9152 -14.8578 -14.8578 -14.7540 -14.7540 -14.7173 -14.7173 -14.6295 -14.6295 -14.6141 -14.6141 -14.6039 -14.6039 7.0475 7.0475 8.0630 8.0630 11.3403 11.3403 12.4907 12.4907 12.5073 12.5073 12.8101 12.8101 13.1301 13.1301 13.3738 13.3738 13.5153 13.5153 13.5203 13.5203 13.5468 13.5468 13.7223 13.7223 14.2535 14.2535 14.2637 14.2637 15.2201 15.2201 15.2574 15.2574 15.2902 15.2902 15.3173 15.3173 15.4642 15.4642 15.5622 15.5622 15.7073 15.7073 15.7370 15.7370 15.8210 15.8210 16.0326 16.0326 16.0818 16.0818 16.1583 16.1583 16.5017 16.5017 16.5389 16.5389 16.7011 16.7011 17.1017 17.1017 17.1509 17.1509 17.4824 17.4824 18.2682 18.2682 18.5097 18.5097 18.5634 18.5634 18.6653 18.6653 18.7195 18.7195 18.7543 18.7543 18.8678 18.8678 18.8684 18.8684 18.8767 18.8767 19.1249 19.1249 19.1531 19.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0612 0.0612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2019 ( 6826 PWs) bands (ev): -50.6063 -50.6063 -50.6022 -50.6022 -50.5733 -50.5733 -50.5694 -50.5694 -46.9648 -46.9648 -46.9645 -46.9645 -46.7679 -46.7679 -46.7679 -46.7679 -46.7679 -46.7679 -46.7679 -46.7679 -23.5235 -23.5235 -23.5134 -23.5134 -23.4233 -23.4233 -23.4143 -23.4143 -21.5609 -21.5609 -21.5606 -21.5606 -21.3933 -21.3933 -21.3927 -21.3927 -21.1824 -21.1824 -21.1754 -21.1754 -20.6859 -20.6859 -20.6854 -20.6854 -20.6563 -20.6563 -20.6514 -20.6514 -20.5208 -20.5208 -20.5205 -20.5205 -20.2075 -20.2075 -20.2073 -20.2073 -20.2000 -20.2000 -20.1997 -20.1997 -19.9534 -19.9534 -19.9532 -19.9532 -14.9229 -14.9229 -14.9178 -14.9178 -14.8410 -14.8410 -14.7975 -14.7975 -14.6716 -14.6716 -14.6256 -14.6256 -14.6232 -14.6232 -14.6179 -14.6179 7.2598 7.2598 7.7560 7.7560 11.6662 11.6662 12.2254 12.2254 12.6576 12.6576 12.6810 12.6810 12.9175 12.9175 13.0939 13.0939 13.1339 13.1339 13.3002 13.3002 14.2469 14.2469 14.2600 14.2600 14.7665 14.7665 14.7816 14.7816 15.1204 15.1204 15.1430 15.1430 15.2333 15.2333 15.2838 15.2838 15.2929 15.2929 15.3528 15.3528 15.4613 15.4613 15.4757 15.4757 16.1215 16.1215 16.1778 16.1778 16.2485 16.2485 16.3727 16.3727 16.4753 16.4753 16.4891 16.4891 16.6164 16.6164 16.6565 16.6565 16.8898 16.8898 17.2253 17.2253 18.3082 18.3082 18.4942 18.4942 18.5551 18.5551 18.5869 18.5869 18.6443 18.6443 18.7694 18.7694 18.8051 18.8051 18.8344 18.8344 18.9801 18.9801 19.0057 19.0057 19.1036 19.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9704 0.9704 0.6333 0.6333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 6792 PWs) bands (ev): -50.6061 -50.6061 -50.5977 -50.5977 -50.5776 -50.5776 -50.5696 -50.5696 -46.9544 -46.9544 -46.9538 -46.9538 -46.7789 -46.7789 -46.7788 -46.7788 -46.7680 -46.7680 -46.7679 -46.7679 -23.5230 -23.5230 -23.5007 -23.5007 -23.4355 -23.4355 -23.4152 -23.4152 -21.5241 -21.5241 -21.5236 -21.5236 -21.3791 -21.3791 -21.3782 -21.3782 -21.1865 -21.1865 -21.1738 -21.1738 -20.6801 -20.6801 -20.6788 -20.6788 -20.6370 -20.6370 -20.6283 -20.6283 -20.5170 -20.5170 -20.5166 -20.5166 -20.2437 -20.2437 -20.2431 -20.2431 -20.2166 -20.2166 -20.2161 -20.2161 -19.9911 -19.9911 -19.9908 -19.9908 -14.9208 -14.9208 -14.9070 -14.9070 -14.8575 -14.8575 -14.7451 -14.7451 -14.7341 -14.7341 -14.6338 -14.6338 -14.6181 -14.6181 -14.6016 -14.6016 7.2617 7.2617 8.2020 8.2020 11.4871 11.4871 11.7627 11.7627 12.6441 12.6441 12.6667 12.6667 13.1715 13.1715 13.3821 13.3821 13.5456 13.5456 13.6412 13.6412 13.8872 13.8872 14.3109 14.3109 14.3454 14.3454 14.3912 14.3912 15.0041 15.0041 15.2883 15.2883 15.3414 15.3414 15.3884 15.3884 15.3997 15.3997 15.4970 15.4970 15.5600 15.5600 15.6382 15.6382 15.6872 15.6872 15.8140 15.8140 16.1521 16.1521 16.3511 16.3511 16.4860 16.4860 16.6975 16.6975 16.8061 16.8061 16.9241 16.9241 17.0258 17.0258 17.2571 17.2571 18.2025 18.2025 18.3410 18.3410 18.4190 18.4190 18.5168 18.5168 18.6313 18.6313 18.7086 18.7086 18.8162 18.8162 18.8198 18.8199 18.8624 18.8624 18.9090 18.9090 19.1078 19.1078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0778 0.0778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2019 ( 6806 PWs) bands (ev): -50.6044 -50.6044 -50.6003 -50.6003 -50.5751 -50.5751 -50.5712 -50.5712 -46.9542 -46.9542 -46.9540 -46.9540 -46.7789 -46.7789 -46.7789 -46.7789 -46.7680 -46.7680 -46.7679 -46.7679 -23.5184 -23.5184 -23.5075 -23.5075 -23.4292 -23.4292 -23.4194 -23.4194 -21.5240 -21.5240 -21.5238 -21.5238 -21.3789 -21.3789 -21.3784 -21.3784 -21.1833 -21.1833 -21.1770 -21.1770 -20.6798 -20.6798 -20.6792 -20.6792 -20.6347 -20.6347 -20.6304 -20.6304 -20.5169 -20.5169 -20.5167 -20.5167 -20.2435 -20.2435 -20.2432 -20.2432 -20.2165 -20.2165 -20.2162 -20.2162 -19.9910 -19.9910 -19.9909 -19.9909 -14.9180 -14.9180 -14.9111 -14.9111 -14.8395 -14.8395 -14.7955 -14.7955 -14.6838 -14.6838 -14.6431 -14.6431 -14.6183 -14.6183 -14.6091 -14.6091 7.4606 7.4606 7.9213 7.9213 11.7142 11.7142 11.7974 11.7974 12.5073 12.5073 12.7793 12.7793 12.8346 12.8346 13.2411 13.2411 13.2892 13.2892 13.6198 13.6198 14.2660 14.2660 14.4086 14.4086 14.7670 14.7670 14.8057 14.8057 15.0620 15.0620 15.1437 15.1437 15.2321 15.2321 15.2675 15.2675 15.3385 15.3385 15.3868 15.3868 15.5173 15.5173 15.5445 15.5445 15.9461 15.9461 16.1146 16.1146 16.2405 16.2405 16.3591 16.3591 16.4201 16.4201 16.5406 16.5406 16.6596 16.6596 16.7278 16.7278 16.9231 16.9231 16.9961 16.9961 18.2317 18.2317 18.3317 18.3317 18.4009 18.4009 18.4633 18.4633 18.5254 18.5254 18.6105 18.6105 18.7564 18.7564 18.8301 18.8301 18.9569 18.9569 18.9828 18.9828 19.0554 19.0554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5779 0.5778 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6810 PWs) bands (ev): -50.6012 -50.6012 -50.5929 -50.5929 -50.5825 -50.5825 -50.5744 -50.5744 -46.9278 -46.9278 -46.9274 -46.9274 -46.8063 -46.8063 -46.8062 -46.8062 -46.7681 -46.7681 -46.7680 -46.7680 -23.5098 -23.5098 -23.4842 -23.4842 -23.4526 -23.4526 -23.4282 -23.4282 -21.4547 -21.4547 -21.4534 -21.4534 -21.3328 -21.3328 -21.3307 -21.3307 -21.1948 -21.1948 -21.1856 -21.1856 -20.6623 -20.6623 -20.6608 -20.6608 -20.5757 -20.5757 -20.5708 -20.5708 -20.4982 -20.4982 -20.4962 -20.4962 -20.3399 -20.3399 -20.3391 -20.3391 -20.2768 -20.2768 -20.2755 -20.2755 -20.0564 -20.0564 -20.0558 -20.0558 -14.9136 -14.9136 -14.8854 -14.8854 -14.8515 -14.8515 -14.7684 -14.7684 -14.7306 -14.7306 -14.6484 -14.6484 -14.6321 -14.6321 -14.5903 -14.5903 7.7759 7.7759 8.5117 8.5117 11.0472 11.0472 11.8425 11.8425 12.0326 12.0326 13.0865 13.0865 13.1738 13.1738 13.4225 13.4225 13.7736 13.7736 13.8946 13.8946 14.2041 14.2041 14.4251 14.4251 14.4566 14.4566 14.8148 14.8148 14.8835 14.8835 14.9906 14.9906 15.2304 15.2304 15.3895 15.3895 15.5091 15.5091 15.5260 15.5260 15.6396 15.6396 15.6744 15.6744 15.7022 15.7022 15.9782 15.9782 16.0279 16.0279 16.2195 16.2195 16.4256 16.4256 16.6506 16.6506 16.7033 16.7033 16.8347 16.8347 16.9336 16.9336 17.4694 17.4694 17.7491 17.7491 17.8747 17.8747 18.0156 18.0156 18.1712 18.1712 18.2315 18.2315 18.3878 18.3878 18.6952 18.6952 18.8155 18.8155 18.8609 18.8609 18.9171 18.9171 18.9604 18.9604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7263 0.7263 0.0524 0.0524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2019 ( 6787 PWs) bands (ev): -50.5996 -50.5996 -50.5957 -50.5957 -50.5796 -50.5796 -50.5759 -50.5759 -46.9276 -46.9276 -46.9275 -46.9275 -46.8063 -46.8063 -46.8062 -46.8062 -46.7680 -46.7680 -46.7680 -46.7680 -23.5052 -23.5052 -23.4933 -23.4933 -23.4437 -23.4437 -23.4324 -23.4324 -21.4543 -21.4543 -21.4537 -21.4537 -21.3323 -21.3323 -21.3312 -21.3312 -21.1925 -21.1925 -21.1879 -21.1879 -20.6619 -20.6619 -20.6612 -20.6612 -20.5744 -20.5744 -20.5720 -20.5720 -20.4977 -20.4977 -20.4967 -20.4967 -20.3397 -20.3397 -20.3393 -20.3393 -20.2765 -20.2765 -20.2759 -20.2759 -20.0563 -20.0563 -20.0559 -20.0559 -14.9086 -14.9086 -14.8952 -14.8952 -14.8325 -14.8325 -14.7951 -14.7951 -14.7051 -14.7051 -14.6702 -14.6702 -14.6157 -14.6157 -14.5978 -14.5978 7.9355 7.9355 8.2976 8.2976 11.2176 11.2176 11.6338 11.6338 12.2849 12.2849 12.8572 12.8572 13.2261 13.2261 13.4021 13.4021 13.5751 13.5751 13.7888 13.7888 14.1218 14.1218 14.5167 14.5167 14.7691 14.7691 14.9321 14.9321 15.0382 15.0382 15.1464 15.1464 15.2384 15.2384 15.3140 15.3140 15.4200 15.4200 15.5162 15.5162 15.5529 15.5529 15.6079 15.6079 15.7884 15.7884 16.0144 16.0144 16.1193 16.1193 16.3654 16.3654 16.4405 16.4405 16.4946 16.4946 16.5433 16.5433 16.7603 16.7603 16.7993 16.7993 17.1347 17.1347 17.8964 17.8964 17.9674 17.9674 18.0429 18.0429 18.2192 18.2192 18.3348 18.3348 18.3685 18.3685 18.6926 18.6926 18.8370 18.8370 18.8816 18.8816 18.9348 18.9348 18.9586 18.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 6732 PWs) bands (ev): -50.5972 -50.5972 -50.5889 -50.5889 -50.5863 -50.5863 -50.5782 -50.5782 -46.9082 -46.9082 -46.9080 -46.9080 -46.8262 -46.8262 -46.8260 -46.8260 -46.7681 -46.7681 -46.7680 -46.7680 -23.4986 -23.4986 -23.4714 -23.4714 -23.4657 -23.4657 -23.4390 -23.4390 -21.4278 -21.4278 -21.4257 -21.4257 -21.2826 -21.2826 -21.2809 -21.2809 -21.2106 -21.2106 -21.2094 -21.2094 -20.6472 -20.6472 -20.6453 -20.6453 -20.5215 -20.5215 -20.5214 -20.5214 -20.4680 -20.4680 -20.4655 -20.4655 -20.4072 -20.4072 -20.4072 -20.4072 -20.3491 -20.3491 -20.3481 -20.3481 -20.0803 -20.0803 -20.0793 -20.0793 -14.9104 -14.9104 -14.8685 -14.8685 -14.8472 -14.8472 -14.7891 -14.7891 -14.7255 -14.7255 -14.6542 -14.6542 -14.6411 -14.6411 -14.5848 -14.5848 8.1078 8.1078 8.6868 8.6868 10.7050 10.7050 11.8272 11.8272 12.0863 12.0863 13.1069 13.1069 13.3988 13.3988 13.5113 13.5113 13.6714 13.6714 13.7505 13.7505 14.0433 14.0433 14.3695 14.3695 14.7772 14.7772 14.8568 14.8568 14.9643 14.9643 15.1476 15.1476 15.2998 15.2998 15.3797 15.3797 15.4296 15.4296 15.4300 15.4300 15.7312 15.7312 15.7419 15.7419 15.7971 15.7971 15.8823 15.8823 16.2259 16.2259 16.3096 16.3096 16.3678 16.3678 16.4334 16.4334 16.8572 16.8572 16.9890 16.9890 17.0119 17.0119 17.2112 17.2112 17.2412 17.2412 17.5045 17.5045 18.0076 18.0076 18.1489 18.1489 18.2305 18.2305 18.2597 18.2597 18.3373 18.3373 18.7944 18.7944 18.8304 18.8304 18.8770 18.8770 18.9872 18.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2019 ( 6784 PWs) bands (ev): -50.5959 -50.5959 -50.5925 -50.5925 -50.5829 -50.5829 -50.5795 -50.5795 -46.9082 -46.9082 -46.9081 -46.9081 -46.8262 -46.8262 -46.8261 -46.8261 -46.7681 -46.7681 -46.7681 -46.7681 -23.4949 -23.4949 -23.4842 -23.4842 -23.4531 -23.4531 -23.4427 -23.4427 -21.4273 -21.4273 -21.4262 -21.4262 -21.2821 -21.2821 -21.2812 -21.2812 -21.2104 -21.2104 -21.2098 -21.2098 -20.6467 -20.6467 -20.6457 -20.6457 -20.5214 -20.5214 -20.5214 -20.5214 -20.4674 -20.4674 -20.4661 -20.4661 -20.4072 -20.4072 -20.4072 -20.4072 -20.3489 -20.3489 -20.3484 -20.3484 -20.0801 -20.0801 -20.0796 -20.0796 -14.9040 -14.9040 -14.8857 -14.8857 -14.8258 -14.8258 -14.7978 -14.7978 -14.7152 -14.7152 -14.6848 -14.6848 -14.6150 -14.6150 -14.5930 -14.5930 8.2324 8.2324 8.5176 8.5176 10.9371 10.9371 11.4859 11.4859 12.4069 12.4069 12.9112 12.9112 13.3438 13.3438 13.3957 13.3957 13.5086 13.5086 13.7810 13.7810 14.1403 14.1403 14.6425 14.6425 14.7101 14.7101 15.0278 15.0278 15.1376 15.1376 15.1835 15.1835 15.2250 15.2250 15.2582 15.2582 15.3865 15.3865 15.5033 15.5033 15.6276 15.6276 15.7145 15.7145 15.8052 15.8052 16.0603 16.0603 16.1954 16.1954 16.2571 16.2571 16.3585 16.3585 16.4375 16.4375 16.5000 16.5000 16.7682 16.7682 16.8406 16.8406 17.0220 17.0220 17.7137 17.7137 17.8562 17.8562 17.9541 17.9541 18.1729 18.1729 18.2887 18.2887 18.3352 18.3352 18.6608 18.6608 18.7453 18.7453 18.7687 18.7687 18.8777 18.8777 18.9448 18.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6795 PWs) bands (ev): -50.6027 -50.6027 -50.5943 -50.5943 -50.5810 -50.5810 -50.5730 -50.5730 -46.9354 -46.9354 -46.9350 -46.9350 -46.7985 -46.7985 -46.7984 -46.7984 -46.7680 -46.7680 -46.7680 -46.7680 -23.5137 -23.5137 -23.4889 -23.4889 -23.4476 -23.4476 -23.4243 -23.4243 -21.4706 -21.4706 -21.4643 -21.4643 -21.3528 -21.3528 -21.3483 -21.3483 -21.1912 -21.1912 -21.1802 -21.1802 -20.6709 -20.6709 -20.6646 -20.6646 -20.5958 -20.5958 -20.5898 -20.5898 -20.5059 -20.5059 -20.5032 -20.5032 -20.3266 -20.3266 -20.3148 -20.3148 -20.2379 -20.2379 -20.2366 -20.2366 -20.0528 -20.0528 -20.0444 -20.0444 -14.9169 -14.9169 -14.8927 -14.8927 -14.8497 -14.8497 -14.7575 -14.7575 -14.7365 -14.7365 -14.6450 -14.6450 -14.6306 -14.6306 -14.5909 -14.5909 7.6284 7.6284 8.4265 8.4265 11.2841 11.2841 11.7430 11.7430 12.1919 12.1919 12.7235 12.7235 13.3628 13.3628 13.3788 13.3788 13.7521 13.7521 13.7944 13.7944 14.2523 14.2523 14.3238 14.3238 14.5719 14.5719 14.6586 14.6586 14.7427 14.7427 15.2304 15.2304 15.2964 15.2964 15.3785 15.3785 15.4433 15.4433 15.5578 15.5578 15.5809 15.5809 15.6356 15.6356 15.7256 15.7256 15.8446 15.8446 16.0451 16.0451 16.3145 16.3145 16.4273 16.4273 16.4947 16.4947 16.7930 16.7930 16.8874 16.8874 17.0197 17.0197 17.2985 17.2985 17.9735 17.9735 18.1159 18.1159 18.2364 18.2364 18.3060 18.3060 18.3599 18.3599 18.4564 18.4564 18.4665 18.4665 18.5463 18.5463 18.7816 18.7816 18.8224 18.8224 19.0971 19.0971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2019 ( 6791 PWs) bands (ev): -50.6010 -50.6010 -50.5970 -50.5970 -50.5783 -50.5783 -50.5745 -50.5745 -46.9353 -46.9353 -46.9351 -46.9351 -46.7984 -46.7984 -46.7984 -46.7984 -46.7680 -46.7680 -46.7680 -46.7680 -23.5091 -23.5091 -23.4973 -23.4973 -23.4396 -23.4396 -23.4286 -23.4286 -21.4706 -21.4706 -21.4643 -21.4643 -21.3528 -21.3528 -21.3483 -21.3483 -21.1888 -21.1888 -21.1826 -21.1826 -20.6709 -20.6709 -20.6647 -20.6647 -20.5943 -20.5943 -20.5912 -20.5912 -20.5059 -20.5059 -20.5032 -20.5032 -20.3266 -20.3266 -20.3148 -20.3148 -20.2379 -20.2379 -20.2366 -20.2366 -20.0528 -20.0528 -20.0444 -20.0444 -14.9158 -14.9158 -14.8950 -14.8950 -14.8345 -14.8345 -14.7926 -14.7926 -14.7060 -14.7060 -14.6501 -14.6501 -14.6334 -14.6334 -14.5925 -14.5925 7.8005 7.8005 8.1930 8.1930 11.4119 11.4119 11.7065 11.7065 12.3162 12.3162 12.8738 12.8738 12.9243 12.9243 13.3709 13.3709 13.4708 13.4708 13.9313 13.9313 14.1717 14.1717 14.3600 14.3600 14.8021 14.8021 14.8426 14.8426 15.0059 15.0059 15.1086 15.1086 15.2552 15.2552 15.3661 15.3661 15.4586 15.4586 15.5361 15.5361 15.5764 15.5764 15.6549 15.6549 15.8777 15.8777 15.8993 15.8993 16.1436 16.1436 16.3003 16.3003 16.3934 16.3934 16.5287 16.5287 16.6069 16.6069 16.6916 16.6916 16.9583 16.9583 17.1158 17.1158 17.8487 17.8487 17.8846 17.8846 18.2519 18.2519 18.3500 18.3500 18.3945 18.3945 18.5004 18.5004 18.6255 18.6255 18.7801 18.7801 18.8896 18.8896 18.9710 18.9710 19.0055 19.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 6778 PWs) bands (ev): -50.5972 -50.5972 -50.5889 -50.5889 -50.5864 -50.5864 -50.5783 -50.5783 -46.9082 -46.9082 -46.9080 -46.9080 -46.8262 -46.8262 -46.8261 -46.8261 -46.7681 -46.7681 -46.7680 -46.7680 -23.4987 -23.4987 -23.4716 -23.4716 -23.4655 -23.4655 -23.4391 -23.4391 -21.4222 -21.4222 -21.4068 -21.4068 -21.3031 -21.3031 -21.2951 -21.2951 -21.2120 -21.2120 -21.1990 -21.1990 -20.6560 -20.6560 -20.6359 -20.6359 -20.5449 -20.5449 -20.5429 -20.5429 -20.4784 -20.4784 -20.4742 -20.4742 -20.4347 -20.4347 -20.3815 -20.3815 -20.2896 -20.2896 -20.2855 -20.2855 -20.1172 -20.1172 -20.0981 -20.0981 -14.9168 -14.9168 -14.8744 -14.8744 -14.8301 -14.8301 -14.7800 -14.7800 -14.7401 -14.7401 -14.6533 -14.6533 -14.6463 -14.6463 -14.5801 -14.5801 8.0754 8.0754 8.6693 8.6693 10.9590 10.9590 11.9922 11.9922 12.0936 12.0936 12.4454 12.4454 13.1722 13.1722 13.6328 13.6328 13.7705 13.7705 13.9183 13.9183 14.2073 14.2073 14.3156 14.3156 14.7808 14.7808 14.8388 14.8388 15.0006 15.0006 15.1558 15.1558 15.2739 15.2739 15.3082 15.3082 15.3407 15.3407 15.6174 15.6174 15.6961 15.6961 15.7950 15.7950 15.8445 15.8445 16.0722 16.0722 16.1419 16.1419 16.1771 16.1771 16.3546 16.3546 16.3869 16.3869 16.5785 16.5785 16.6822 16.6822 17.1765 17.1765 17.3380 17.3380 17.6786 17.6786 17.7258 17.7258 17.9143 17.9143 18.0149 18.0149 18.1416 18.1416 18.2784 18.2784 18.4280 18.4280 18.5514 18.5514 18.5998 18.5998 18.6204 18.6204 19.1680 19.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.2066 0.2066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.2019 ( 6773 PWs) bands (ev): -50.5959 -50.5959 -50.5925 -50.5925 -50.5829 -50.5829 -50.5795 -50.5795 -46.9082 -46.9082 -46.9081 -46.9081 -46.8262 -46.8262 -46.8261 -46.8261 -46.7680 -46.7680 -46.7680 -46.7680 -23.4949 -23.4949 -23.4842 -23.4842 -23.4531 -23.4531 -23.4427 -23.4427 -21.4221 -21.4221 -21.4068 -21.4068 -21.3029 -21.3029 -21.2953 -21.2953 -21.2115 -21.2115 -21.1995 -21.1995 -20.6560 -20.6560 -20.6359 -20.6359 -20.5448 -20.5448 -20.5430 -20.5430 -20.4783 -20.4783 -20.4742 -20.4742 -20.4347 -20.4347 -20.3815 -20.3815 -20.2896 -20.2896 -20.2856 -20.2856 -20.1172 -20.1172 -20.0981 -20.0981 -14.9162 -14.9162 -14.8755 -14.8755 -14.8234 -14.8234 -14.7854 -14.7854 -14.7362 -14.7362 -14.6660 -14.6660 -14.6380 -14.6380 -14.5805 -14.5805 8.2039 8.2039 8.4966 8.4966 11.1669 11.1669 11.6600 11.6600 12.4048 12.4048 12.6337 12.6337 12.9290 12.9290 13.2843 13.2843 13.8317 13.8317 13.9495 13.9495 14.0340 14.0340 14.2779 14.2779 14.8070 14.8070 14.9373 14.9373 15.1365 15.1365 15.2135 15.2135 15.2659 15.2659 15.4322 15.4322 15.5205 15.5205 15.6197 15.6197 15.7193 15.7193 15.7892 15.7892 15.8736 15.8736 16.0645 16.0645 16.1443 16.1443 16.2239 16.2239 16.3165 16.3165 16.3793 16.3793 16.4374 16.4374 16.6230 16.6230 16.8825 16.8825 17.1083 17.1083 17.5011 17.5011 17.7588 17.7588 17.9702 17.9702 18.1586 18.1586 18.2882 18.2882 18.4047 18.4047 18.5253 18.5253 18.6501 18.6501 18.7744 18.7744 18.9570 18.9570 19.1141 19.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9528 0.9528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6750 PWs) bands (ev): -50.5917 -50.5917 -50.5917 -50.5917 -50.5836 -50.5836 -50.5836 -50.5836 -46.8933 -46.8933 -46.8933 -46.8933 -46.8413 -46.8413 -46.8411 -46.8411 -46.7680 -46.7680 -46.7680 -46.7680 -23.4830 -23.4830 -23.4823 -23.4823 -23.4553 -23.4553 -23.4542 -23.4542 -21.4001 -21.4001 -21.3711 -21.3711 -21.2897 -21.2897 -21.2772 -21.2772 -21.2325 -21.2325 -21.2088 -21.2088 -20.6517 -20.6517 -20.6016 -20.6016 -20.5492 -20.5492 -20.5385 -20.5385 -20.5241 -20.5241 -20.5001 -20.5001 -20.4141 -20.4141 -20.3634 -20.3634 -20.2747 -20.2747 -20.2391 -20.2391 -20.2067 -20.2067 -20.1431 -20.1431 -14.9215 -14.9215 -14.8710 -14.8710 -14.7977 -14.7977 -14.7788 -14.7788 -14.7679 -14.7679 -14.6651 -14.6651 -14.6455 -14.6455 -14.5738 -14.5738 8.2185 8.2185 8.7371 8.7371 11.4263 11.4263 11.5564 11.5564 12.3115 12.3115 12.3847 12.3847 12.5196 12.5196 13.7443 13.7443 13.7935 13.7935 13.7967 13.7967 14.5582 14.5582 14.5963 14.5963 14.7328 14.7328 14.7668 14.7668 14.8762 14.8762 15.0358 15.0358 15.2303 15.2303 15.6366 15.6366 15.6668 15.6668 15.7248 15.7248 15.7295 15.7295 15.7509 15.7509 15.9208 15.9208 15.9641 15.9641 16.0021 16.0021 16.0830 16.0830 16.1862 16.1862 16.1982 16.1982 16.7392 16.7392 16.8919 16.8919 16.9745 16.9745 17.0952 17.0952 17.7240 17.7240 17.8028 17.8028 17.8948 17.8948 18.0010 18.0010 18.1186 18.1186 18.2207 18.2207 18.2460 18.2460 18.4237 18.4237 18.4295 18.4295 18.7575 18.7575 18.8790 18.8790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2019 ( 6759 PWs) bands (ev): -50.5917 -50.5917 -50.5917 -50.5917 -50.5837 -50.5837 -50.5836 -50.5836 -46.8933 -46.8933 -46.8933 -46.8933 -46.8412 -46.8412 -46.8412 -46.8412 -46.7680 -46.7680 -46.7680 -46.7680 -23.4835 -23.4835 -23.4828 -23.4828 -23.4548 -23.4548 -23.4537 -23.4537 -21.4001 -21.4001 -21.3711 -21.3711 -21.2892 -21.2892 -21.2777 -21.2777 -21.2326 -21.2326 -21.2088 -21.2088 -20.6517 -20.6517 -20.6016 -20.6016 -20.5488 -20.5488 -20.5388 -20.5388 -20.5241 -20.5241 -20.5001 -20.5001 -20.4141 -20.4141 -20.3634 -20.3634 -20.2747 -20.2747 -20.2391 -20.2391 -20.2067 -20.2067 -20.1431 -20.1431 -14.9222 -14.9222 -14.8685 -14.8685 -14.7958 -14.7958 -14.7775 -14.7775 -14.7689 -14.7689 -14.6671 -14.6671 -14.6498 -14.6498 -14.5719 -14.5719 8.3293 8.3293 8.5850 8.5850 11.6332 11.6332 11.7631 11.7631 12.1094 12.1094 12.2452 12.2452 12.6691 12.6691 13.3947 13.3947 13.7839 13.7839 13.8414 13.8414 14.1520 14.1520 14.1546 14.1546 14.8592 14.8592 14.9263 14.9263 15.2807 15.2807 15.3006 15.3006 15.4317 15.4317 15.5689 15.5689 15.7158 15.7158 15.7247 15.7247 15.8128 15.8128 15.8542 15.8542 15.9469 15.9469 16.0680 16.0680 16.0695 16.0695 16.1592 16.1592 16.1934 16.1934 16.1954 16.1954 16.4849 16.4849 16.5526 16.5526 16.5607 16.5607 17.2591 17.2591 17.3915 17.3915 17.3924 17.3924 17.8141 17.8141 18.2922 18.2922 18.2992 18.2992 18.4442 18.4442 18.4494 18.4494 18.5542 18.5542 18.8839 18.8839 18.9222 18.9222 19.0505 19.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6639 ev ! total energy = -1458.77648646 Ry Harris-Foulkes estimate = -1458.77648647 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -414.02380932 Ry hartree contribution = 273.30479912 Ry xc contribution = -297.90860427 Ry ewald contribution = -1020.14825503 Ry smearing contrib. (-TS) = -0.00061696 Ry convergence has been achieved in 13 iterations Writing output data file Ta2V3Si.save init_run : 4.43s CPU 4.88s WALL ( 1 calls) electrons : 160.70s CPU 171.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.22s WALL ( 1 calls) potinit : 0.14s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 135.55s CPU 138.56s WALL ( 13 calls) sum_band : 19.62s CPU 22.88s WALL ( 13 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.23s CPU 0.23s WALL ( 14 calls) newd : 5.39s CPU 8.73s WALL ( 14 calls) mix_rho : 0.13s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.26s WALL ( 378 calls) cegterg : 130.74s CPU 133.45s WALL ( 182 calls) Called by sum_band: sum_band:bec : 2.94s CPU 2.94s WALL ( 182 calls) addusdens : 3.86s CPU 7.00s WALL ( 13 calls) Called by *egterg: h_psi : 57.22s CPU 58.06s WALL ( 934 calls) s_psi : 11.51s CPU 11.48s WALL ( 934 calls) g_psi : 0.09s CPU 0.12s WALL ( 738 calls) cdiaghg : 49.93s CPU 50.69s WALL ( 920 calls) cegterg:over : 5.64s CPU 5.64s WALL ( 738 calls) cegterg:upda : 4.76s CPU 4.63s WALL ( 738 calls) cegterg:last : 1.68s CPU 1.67s WALL ( 182 calls) cdiaghg:chol : 3.28s CPU 3.35s WALL ( 920 calls) cdiaghg:inve : 2.56s CPU 2.57s WALL ( 920 calls) cdiaghg:para : 4.62s CPU 4.80s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 40.27s CPU 40.93s WALL ( 934 calls) h_psi:vnl : 16.82s CPU 16.97s WALL ( 934 calls) add_vuspsi : 9.12s CPU 9.35s WALL ( 934 calls) General routines calbec : 10.55s CPU 10.45s WALL ( 1116 calls) fft : 0.43s CPU 0.45s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 41.58s CPU 41.94s WALL ( 391944 calls) interpolate : 0.15s CPU 0.15s WALL ( 108 calls) Parallel routines fft_scatter : 14.17s CPU 14.16s WALL ( 392470 calls) PWSCF : 2m50.38s CPU 3m 5.86s WALL This run was terminated on: 21:17:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=