Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:42:43 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 20 5 2631 1030 149 Max 40 21 6 2642 1049 160 Sum 2749 1483 421 189859 74829 11177 bravais-lattice index = 14 lattice parameter (alat) = 9.9607 a.u. unit-cell volume = 1395.1068 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 402.0000 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)= 9.960746 celldm(2)= 1.000000 celldm(3)= 1.630051 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 1.630051 ) 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 0.613478 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Re 15.00 186.20700 Re( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( -0.8150256 ) 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 ) ( 0.8150256 ) 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 ) ( -0.8150256 ) 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 ) ( -0.8150256 ) 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 ) ( 0.8150256 ) 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 ) ( 0.8150256 ) 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 ) ( 0.8150256 ) 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 ) ( -0.8150256 ) 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 ) ( 0.8150256 ) 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 ) ( 0.8150256 ) 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 ) ( -0.8150256 ) 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 ) ( -0.8150256 ) 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 0.2044926), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2044926), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2044926), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2044926), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2044926), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2044926), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2044926), 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: 189859 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 74829 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 270, 196) NL pseudopotentials 0.84 Mb ( 135, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2633) G-vector shells 0.01 Mb ( 1291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 270, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 163.98723, renormalised to 164.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 58.9 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 3.4 total cpu time spent up to now is 53.7 secs total energy = -1819.26769515 Ry Harris-Foulkes estimate = -1819.56897255 Ry estimated scf accuracy < 0.49842169 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 3.0 total cpu time spent up to now is 78.3 secs total energy = -1819.30429759 Ry Harris-Foulkes estimate = -1819.42080984 Ry estimated scf accuracy < 0.18006475 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 5.9 total cpu time spent up to now is 114.5 secs total energy = -1819.29733620 Ry Harris-Foulkes estimate = -1819.46465226 Ry estimated scf accuracy < 0.61650290 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 5.9 total cpu time spent up to now is 147.8 secs total energy = -1819.38314879 Ry Harris-Foulkes estimate = -1819.38582266 Ry estimated scf accuracy < 0.00810208 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-06, avg # of iterations = 4.5 total cpu time spent up to now is 174.8 secs total energy = -1819.38287278 Ry Harris-Foulkes estimate = -1819.38616668 Ry estimated scf accuracy < 0.01343217 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-06, avg # of iterations = 3.5 total cpu time spent up to now is 196.0 secs total energy = -1819.38445341 Ry Harris-Foulkes estimate = -1819.38447501 Ry estimated scf accuracy < 0.00007598 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 6.0 total cpu time spent up to now is 231.9 secs total energy = -1819.38460241 Ry Harris-Foulkes estimate = -1819.38463082 Ry estimated scf accuracy < 0.00014934 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 1.1 total cpu time spent up to now is 248.7 secs total energy = -1819.38459373 Ry Harris-Foulkes estimate = -1819.38460755 Ry estimated scf accuracy < 0.00005396 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 4.1 total cpu time spent up to now is 274.3 secs total energy = -1819.38460627 Ry Harris-Foulkes estimate = -1819.38460706 Ry estimated scf accuracy < 0.00000347 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 2.9 total cpu time spent up to now is 294.4 secs total energy = -1819.38460646 Ry Harris-Foulkes estimate = -1819.38460659 Ry estimated scf accuracy < 0.00000047 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 4.7 total cpu time spent up to now is 322.9 secs total energy = -1819.38460666 Ry Harris-Foulkes estimate = -1819.38460670 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-11, avg # of iterations = 1.1 total cpu time spent up to now is 339.7 secs total energy = -1819.38460666 Ry Harris-Foulkes estimate = -1819.38460667 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 4.1 total cpu time spent up to now is 367.5 secs total energy = -1819.38460667 Ry Harris-Foulkes estimate = -1819.38460668 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 382.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9367 PWs) bands (ev): -61.5628 -61.5628 -61.5367 -61.5367 -61.4344 -61.4344 -61.4344 -61.4344 -61.4343 -61.4343 -61.4343 -61.4343 -61.4312 -61.4312 -61.4045 -61.4045 -31.5016 -31.5016 -31.4966 -31.4966 -31.4809 -31.4809 -31.4794 -31.4794 -31.4594 -31.4594 -31.3712 -31.3712 -31.2539 -31.2539 -31.1607 -31.1607 -30.7812 -30.7812 -30.7655 -30.7655 -30.7467 -30.7467 -30.7346 -30.7346 -21.1459 -21.1459 -21.0689 -21.0689 -20.8849 -20.8849 -20.8111 -20.8111 -20.8008 -20.8008 -20.7789 -20.7789 -20.5323 -20.5323 -20.5034 -20.5034 -20.4091 -20.4091 -20.3334 -20.3334 -20.1916 -20.1916 -20.1690 -20.1690 -20.0970 -20.0970 -19.9612 -19.9612 -19.9470 -19.9470 -19.9169 -19.9169 -9.7992 -9.7992 -9.7688 -9.7688 -9.7201 -9.7201 -9.6745 -9.6745 -9.3028 -9.3028 -9.3013 -9.3013 -9.2921 -9.2921 -9.2442 -9.2442 -9.2145 -9.2145 -9.1661 -9.1661 -9.1595 -9.1595 -9.1488 -9.1488 9.6258 9.6258 11.0182 11.0182 12.2093 12.2093 12.3046 12.3046 13.2359 13.2359 13.2753 13.2753 13.4128 13.4128 13.6377 13.6377 13.7557 13.7557 13.8510 13.8510 14.0340 14.0340 14.0733 14.0733 14.1167 14.1167 14.3724 14.3724 14.7903 14.7903 14.8847 14.8847 15.2915 15.2915 15.4395 15.4395 15.7941 15.7941 16.0132 16.0132 16.0595 16.0595 16.1175 16.1175 16.2931 16.2931 16.6125 16.6125 16.8563 16.8563 17.0409 17.0409 18.0519 18.0519 18.2286 18.2286 18.4298 18.4298 18.5872 18.5872 18.5886 18.5886 18.6997 18.6997 18.7529 18.7529 18.9618 18.9618 19.0941 19.0941 19.1355 19.1355 19.1893 19.1893 19.1920 19.1920 19.3113 19.3113 19.5372 19.5372 19.5703 19.5703 19.6025 19.6025 19.6369 19.6369 19.6858 19.6858 19.7270 19.7270 19.8184 19.8184 19.9741 19.9741 20.1703 20.1703 20.8397 20.8397 21.0577 21.0577 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 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 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 0.2045 ( 9350 PWs) bands (ev): -61.5572 -61.5572 -61.5442 -61.5442 -61.4344 -61.4344 -61.4344 -61.4344 -61.4344 -61.4344 -61.4344 -61.4344 -61.4234 -61.4234 -61.4103 -61.4103 -31.5005 -31.5005 -31.4982 -31.4982 -31.4805 -31.4805 -31.4798 -31.4798 -31.4427 -31.4427 -31.4017 -31.4017 -31.2218 -31.2218 -31.1783 -31.1783 -30.7780 -30.7780 -30.7705 -30.7705 -30.7426 -30.7426 -30.7369 -30.7369 -21.1343 -21.1343 -21.1000 -21.1000 -20.8217 -20.8217 -20.8106 -20.8106 -20.7847 -20.7847 -20.7394 -20.7394 -20.6339 -20.6339 -20.6334 -20.6334 -20.3087 -20.3087 -20.2464 -20.2464 -20.2065 -20.2065 -20.1993 -20.1993 -20.0666 -20.0666 -19.9869 -19.9869 -19.9503 -19.9503 -19.9285 -19.9285 -9.7937 -9.7937 -9.7796 -9.7796 -9.7054 -9.7054 -9.6838 -9.6838 -9.2990 -9.2990 -9.2945 -9.2945 -9.2916 -9.2916 -9.2652 -9.2652 -9.1961 -9.1961 -9.1747 -9.1747 -9.1567 -9.1567 -9.1513 -9.1513 9.8841 9.8841 10.5299 10.5299 12.3397 12.3397 12.6909 12.6909 12.8632 12.8632 13.3293 13.3293 13.3761 13.3761 13.4892 13.4892 13.5644 13.5644 13.6218 13.6218 14.1459 14.1459 14.3487 14.3487 14.3849 14.3849 14.5706 14.5706 14.8489 14.8489 15.0020 15.0020 15.0120 15.0120 15.0451 15.0451 15.3842 15.3842 15.4089 15.4089 16.4583 16.4583 16.9702 16.9702 17.0378 17.0378 17.1644 17.1644 17.3501 17.3501 17.3563 17.3563 17.7095 17.7095 17.8915 17.8915 17.9066 17.9066 18.0784 18.0784 18.1002 18.1002 18.1500 18.1500 18.9002 18.9002 19.0541 19.0541 19.1916 19.1916 19.1954 19.1954 19.2226 19.2226 19.3325 19.3325 19.3540 19.3540 19.5149 19.5149 19.5233 19.5233 19.6032 19.6032 19.6244 19.6244 19.6636 19.6636 19.7640 19.7640 19.8765 19.8765 19.9693 19.9693 20.2110 20.2110 20.9313 20.9313 20.9804 20.9804 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 9358 PWs) bands (ev): -61.5569 -61.5569 -61.5306 -61.5306 -61.4445 -61.4445 -61.4405 -61.4405 -61.4344 -61.4344 -61.4343 -61.4343 -61.4312 -61.4312 -61.4003 -61.4003 -31.4985 -31.4985 -31.4950 -31.4950 -31.4845 -31.4845 -31.4717 -31.4717 -31.4383 -31.4383 -31.3715 -31.3715 -31.2670 -31.2670 -31.1737 -31.1737 -30.7783 -30.7783 -30.7638 -30.7638 -30.7484 -30.7484 -30.7366 -30.7366 -21.1104 -21.1104 -21.0443 -21.0443 -20.8759 -20.8759 -20.7886 -20.7886 -20.7826 -20.7826 -20.7601 -20.7601 -20.5248 -20.5248 -20.4962 -20.4962 -20.4106 -20.4106 -20.3542 -20.3542 -20.2288 -20.2288 -20.1591 -20.1591 -20.1202 -20.1202 -20.0164 -20.0164 -19.9739 -19.9739 -19.9375 -19.9375 -9.7940 -9.7940 -9.7651 -9.7651 -9.7246 -9.7246 -9.6829 -9.6829 -9.3038 -9.3038 -9.2958 -9.2958 -9.2900 -9.2900 -9.2368 -9.2368 -9.2179 -9.2179 -9.1688 -9.1688 -9.1620 -9.1620 -9.1509 -9.1509 9.9091 9.9091 11.3176 11.3176 12.4029 12.4029 12.4363 12.4363 13.2823 13.2823 13.4502 13.4502 13.5858 13.5858 13.7390 13.7390 13.7629 13.7629 13.9290 13.9290 14.0878 14.0878 14.2055 14.2055 14.3099 14.3099 14.5065 14.5065 14.7458 14.7458 14.9299 14.9299 15.3364 15.3364 15.5497 15.5497 15.8880 15.8880 15.9635 15.9635 16.0181 16.0181 16.1182 16.1182 16.2727 16.2727 16.5021 16.5021 16.7692 16.7692 16.8019 16.8019 17.4435 17.4435 17.6941 17.6941 17.8524 17.8524 18.0360 18.0360 18.2136 18.2136 18.2820 18.2820 18.4971 18.4971 18.7328 18.7328 18.8854 18.8854 18.9717 18.9717 19.1333 19.1333 19.1786 19.1786 19.2986 19.2986 19.4462 19.4462 19.5236 19.5236 19.6414 19.6414 19.6867 19.6867 19.8874 19.8874 20.1325 20.1325 20.2470 20.2470 20.3839 20.3839 20.6134 20.6134 20.8178 20.8178 21.1730 21.1730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.6001 0.6001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2045 ( 9372 PWs) bands (ev): -61.5512 -61.5512 -61.5382 -61.5382 -61.4443 -61.4443 -61.4430 -61.4430 -61.4344 -61.4344 -61.4343 -61.4343 -61.4210 -61.4210 -61.4064 -61.4064 -31.4956 -31.4956 -31.4947 -31.4947 -31.4809 -31.4809 -31.4738 -31.4738 -31.4303 -31.4303 -31.3999 -31.3999 -31.2343 -31.2343 -31.1910 -31.1910 -30.7754 -30.7754 -30.7685 -30.7685 -30.7443 -30.7443 -30.7388 -30.7388 -21.1008 -21.1008 -21.0715 -21.0715 -20.8141 -20.8141 -20.7893 -20.7893 -20.7648 -20.7648 -20.7273 -20.7273 -20.6307 -20.6307 -20.6215 -20.6215 -20.3160 -20.3160 -20.2643 -20.2643 -20.2382 -20.2382 -20.1858 -20.1858 -20.0937 -20.0937 -20.0249 -20.0249 -19.9841 -19.9841 -19.9570 -19.9570 -9.7888 -9.7888 -9.7756 -9.7756 -9.7109 -9.7109 -9.6912 -9.6912 -9.3014 -9.3014 -9.2959 -9.2959 -9.2826 -9.2826 -9.2584 -9.2584 -9.1985 -9.1985 -9.1776 -9.1776 -9.1587 -9.1587 -9.1532 -9.1532 10.1628 10.1628 10.8060 10.8060 12.5590 12.5590 12.8121 12.8121 13.0446 13.0446 13.3820 13.3820 13.4568 13.4568 13.5580 13.5580 13.7878 13.7878 13.8330 13.8330 14.2068 14.2068 14.3096 14.3096 14.4993 14.4993 14.6685 14.6685 14.8674 14.8674 15.0011 15.0011 15.0641 15.0641 15.1534 15.1534 15.3249 15.3249 15.4537 15.4537 16.4521 16.4521 16.7888 16.7888 16.9197 16.9197 17.0468 17.0468 17.1132 17.1132 17.2197 17.2197 17.4194 17.4194 17.5027 17.5027 17.6531 17.6531 17.8373 17.8373 17.8792 17.8792 18.0793 18.0793 18.4791 18.4791 18.5901 18.5901 18.7649 18.7649 18.8561 18.8561 19.0483 19.0483 19.0699 19.0699 19.2346 19.2346 19.3085 19.3085 19.5530 19.5530 19.6690 19.6690 19.7384 19.7384 19.7762 19.7762 20.0016 20.0016 20.2056 20.2056 20.3232 20.3232 20.4007 20.4007 20.9938 20.9938 21.2282 21.2282 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9348 PWs) bands (ev): -61.5419 -61.5419 -61.5151 -61.5151 -61.4648 -61.4648 -61.4561 -61.4561 -61.4344 -61.4344 -61.4343 -61.4343 -61.4312 -61.4312 -61.3953 -61.3953 -31.5020 -31.5020 -31.4897 -31.4897 -31.4860 -31.4860 -31.4365 -31.4365 -31.4010 -31.4010 -31.3721 -31.3721 -31.3014 -31.3014 -31.2046 -31.2046 -30.7714 -30.7714 -30.7593 -30.7593 -30.7528 -30.7528 -30.7418 -30.7418 -21.0485 -21.0485 -20.9815 -20.9815 -20.8691 -20.8691 -20.7684 -20.7684 -20.6938 -20.6938 -20.6719 -20.6719 -20.5185 -20.5185 -20.4670 -20.4670 -20.4218 -20.4218 -20.3981 -20.3981 -20.3129 -20.3129 -20.2354 -20.2354 -20.1415 -20.1415 -20.1122 -20.1122 -20.0682 -20.0682 -19.9390 -19.9390 -9.7811 -9.7811 -9.7552 -9.7552 -9.7362 -9.7362 -9.7023 -9.7023 -9.3086 -9.3086 -9.2863 -9.2863 -9.2788 -9.2788 -9.2313 -9.2313 -9.2181 -9.2181 -9.1774 -9.1774 -9.1661 -9.1661 -9.1524 -9.1524 10.6283 10.6283 12.0036 12.0036 12.6195 12.6195 12.9814 12.9814 13.3119 13.3119 13.6749 13.6749 13.7013 13.7013 13.8565 13.8565 14.0467 14.0467 14.2703 14.2703 14.4650 14.4650 14.6048 14.6048 14.6966 14.6966 14.8005 14.8005 14.8741 14.8741 15.1892 15.1892 15.3740 15.3740 15.5449 15.5449 15.8699 15.8699 15.9414 15.9414 16.0069 16.0069 16.1709 16.1709 16.2647 16.2647 16.3007 16.3007 16.3880 16.3880 16.4915 16.4915 16.6497 16.6497 16.8622 16.8622 17.0477 17.0477 17.1709 17.1709 17.3142 17.3142 17.3469 17.3469 17.5735 17.5735 17.6879 17.6879 18.4696 18.4696 19.0315 19.0315 19.1807 19.1807 19.3123 19.3123 19.4326 19.4326 19.4508 19.4508 19.5799 19.5799 19.7411 19.7411 19.8253 19.8253 19.9471 19.9471 19.9919 19.9919 20.3014 20.3014 20.3723 20.3723 20.6732 20.6732 20.8954 20.8954 21.0936 21.0936 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 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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 0.0000 k = 0.0000 0.3849 0.2045 ( 9343 PWs) bands (ev): -61.5360 -61.5360 -61.5228 -61.5228 -61.4639 -61.4639 -61.4606 -61.4606 -61.4344 -61.4344 -61.4343 -61.4343 -61.4189 -61.4189 -61.4021 -61.4021 -31.4915 -31.4915 -31.4894 -31.4894 -31.4823 -31.4823 -31.4524 -31.4524 -31.3997 -31.3997 -31.3908 -31.3908 -31.2655 -31.2655 -31.2216 -31.2216 -30.7693 -30.7693 -30.7639 -30.7639 -30.7485 -30.7485 -30.7437 -30.7437 -21.0376 -21.0376 -21.0080 -21.0080 -20.8130 -20.8130 -20.7572 -20.7572 -20.6896 -20.6896 -20.6584 -20.6584 -20.6144 -20.6144 -20.5822 -20.5822 -20.3577 -20.3577 -20.3229 -20.3229 -20.2798 -20.2798 -20.2186 -20.2186 -20.1775 -20.1775 -20.1158 -20.1158 -20.0437 -20.0437 -19.9714 -19.9714 -9.7768 -9.7768 -9.7655 -9.7655 -9.7237 -9.7237 -9.7084 -9.7084 -9.3052 -9.3052 -9.2953 -9.2953 -9.2665 -9.2665 -9.2460 -9.2460 -9.2041 -9.2041 -9.1861 -9.1861 -9.1614 -9.1614 -9.1549 -9.1549 10.8595 10.8595 11.4595 11.4595 12.9335 12.9335 13.1252 13.1252 13.2933 13.2933 13.6030 13.6030 13.7360 13.7360 13.9844 13.9844 14.0363 14.0363 14.1961 14.1961 14.2575 14.2575 14.3091 14.3091 14.8897 14.8897 14.9646 14.9646 15.0405 15.0405 15.1089 15.1089 15.2648 15.2648 15.3052 15.3052 15.5073 15.5073 15.6931 15.6931 15.9872 15.9872 16.1509 16.1509 16.3260 16.3260 16.5451 16.5451 16.7618 16.7618 16.8560 16.8560 16.9776 16.9776 17.0138 17.0138 17.1004 17.1004 17.1792 17.1792 17.3536 17.3536 17.4173 17.4173 17.7414 17.7414 17.8660 17.8660 18.4438 18.4438 18.5316 18.5316 18.7512 18.7512 18.9510 18.9510 19.1310 19.1310 19.2209 19.2209 19.6452 19.6452 19.7325 19.7325 19.8993 19.8993 19.9795 19.9795 20.1927 20.1927 20.3405 20.3405 20.5585 20.5585 20.7276 20.7276 20.8158 20.8158 20.8649 20.8649 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9324 PWs) bands (ev): -61.5310 -61.5310 -61.5026 -61.5026 -61.4774 -61.4774 -61.4685 -61.4685 -61.4345 -61.4345 -61.4342 -61.4342 -61.4311 -61.4311 -61.3936 -61.3936 -31.5034 -31.5034 -31.4883 -31.4883 -31.4861 -31.4861 -31.4042 -31.4042 -31.3823 -31.3823 -31.3718 -31.3718 -31.3288 -31.3288 -31.2248 -31.2248 -30.7663 -30.7663 -30.7569 -30.7569 -30.7554 -30.7554 -30.7458 -30.7458 -21.0318 -21.0318 -20.9051 -20.9051 -20.8963 -20.8963 -20.7665 -20.7665 -20.5888 -20.5888 -20.5646 -20.5646 -20.5213 -20.5213 -20.4644 -20.4644 -20.4350 -20.4350 -20.4324 -20.4324 -20.3979 -20.3979 -20.3267 -20.3267 -20.1672 -20.1672 -20.1499 -20.1499 -20.0923 -20.0923 -19.9393 -19.9393 -9.7714 -9.7714 -9.7485 -9.7485 -9.7430 -9.7430 -9.7160 -9.7160 -9.3107 -9.3107 -9.2828 -9.2828 -9.2701 -9.2701 -9.2370 -9.2370 -9.2123 -9.2123 -9.1761 -9.1761 -9.1745 -9.1745 -9.1518 -9.1518 11.1624 11.1624 12.3489 12.3489 12.7319 12.7319 13.0877 13.0877 13.5007 13.5007 13.6217 13.6217 13.6700 13.6700 14.0574 14.0574 14.4576 14.4576 14.6395 14.6395 14.6682 14.6682 14.6979 14.6979 14.8785 14.8785 15.1628 15.1628 15.3284 15.3284 15.4320 15.4320 15.5342 15.5342 15.5528 15.5528 15.6071 15.6071 15.7731 15.7731 15.9013 15.9013 16.0150 16.0150 16.1744 16.1744 16.2210 16.2210 16.2836 16.2836 16.2852 16.2852 16.4309 16.4309 16.4949 16.4949 16.5227 16.5227 16.6111 16.6111 16.8530 16.8530 16.8703 16.8703 17.0089 17.0089 17.0289 17.0289 18.4625 18.4625 19.1400 19.1400 19.2529 19.2529 19.2858 19.2858 19.2986 19.2986 19.5486 19.5486 19.6543 19.6543 19.7560 19.7560 19.8152 19.8152 19.8752 19.8752 19.9316 19.9316 20.0136 20.0136 20.0899 20.0899 20.1910 20.1910 20.8893 20.8893 20.9849 20.9849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.2045 ( 9372 PWs) bands (ev): -61.5248 -61.5248 -61.5106 -61.5106 -61.4767 -61.4767 -61.4735 -61.4735 -61.4344 -61.4344 -61.4343 -61.4343 -61.4183 -61.4183 -61.4007 -61.4007 -31.4898 -31.4898 -31.4880 -31.4880 -31.4832 -31.4832 -31.4411 -31.4411 -31.3806 -31.3806 -31.3775 -31.3775 -31.2878 -31.2878 -31.2421 -31.2421 -30.7648 -30.7648 -30.7610 -30.7610 -30.7513 -30.7513 -30.7473 -30.7473 -21.0140 -21.0140 -20.9674 -20.9674 -20.8147 -20.8147 -20.7534 -20.7534 -20.6456 -20.6456 -20.6015 -20.6015 -20.5230 -20.5230 -20.4952 -20.4952 -20.4486 -20.4486 -20.4446 -20.4446 -20.3190 -20.3190 -20.2474 -20.2474 -20.2331 -20.2331 -20.1369 -20.1369 -20.0611 -20.0611 -19.9750 -19.9750 -9.7680 -9.7680 -9.7588 -9.7588 -9.7315 -9.7315 -9.7204 -9.7204 -9.3068 -9.3068 -9.2948 -9.2948 -9.2576 -9.2576 -9.2412 -9.2412 -9.2073 -9.2073 -9.1907 -9.1907 -9.1631 -9.1631 -9.1548 -9.1548 11.3576 11.3576 11.8627 11.8627 13.0267 13.0267 13.0824 13.0824 13.5373 13.5373 13.7841 13.7841 13.8982 13.8982 14.1773 14.1773 14.2244 14.2244 14.3068 14.3068 14.4442 14.4442 14.5355 14.5355 14.9764 14.9764 15.2477 15.2477 15.2964 15.2964 15.3451 15.3451 15.4587 15.4587 15.5013 15.5013 15.7354 15.7354 15.8723 15.8723 15.8952 15.8952 15.9275 15.9275 16.0576 16.0576 16.0804 16.0804 16.1649 16.1649 16.2556 16.2556 16.4380 16.4380 16.4829 16.4829 16.6366 16.6366 16.7964 16.7964 17.0189 17.0189 17.1537 17.1537 17.5031 17.5031 17.5693 17.5693 18.4480 18.4480 18.5148 18.5148 18.8024 18.8024 18.9373 18.9373 19.2177 19.2177 19.3053 19.3053 19.5832 19.5832 19.7507 19.7507 19.8078 19.8078 19.9033 19.9033 20.0065 20.0065 20.3571 20.3571 20.3870 20.3870 20.5059 20.5059 20.7923 20.7923 20.9827 20.9827 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9341 PWs) bands (ev): -61.5462 -61.5462 -61.5196 -61.5196 -61.4594 -61.4594 -61.4515 -61.4515 -61.4344 -61.4344 -61.4343 -61.4343 -61.4311 -61.4311 -61.3964 -61.3964 -31.5013 -31.5013 -31.4904 -31.4904 -31.4856 -31.4856 -31.4479 -31.4479 -31.4107 -31.4107 -31.3719 -31.3719 -31.2912 -31.2912 -31.1959 -31.1959 -30.7734 -30.7734 -30.7607 -30.7607 -30.7514 -30.7514 -30.7403 -30.7403 -21.0544 -21.0544 -21.0131 -21.0131 -20.8524 -20.8524 -20.7691 -20.7691 -20.7474 -20.7474 -20.6978 -20.6978 -20.5187 -20.5187 -20.4753 -20.4753 -20.4166 -20.4166 -20.3922 -20.3922 -20.2654 -20.2654 -20.2147 -20.2147 -20.1336 -20.1336 -20.1034 -20.1034 -20.0283 -20.0283 -19.9493 -19.9493 -9.7848 -9.7848 -9.7584 -9.7584 -9.7327 -9.7327 -9.6968 -9.6968 -9.3094 -9.3094 -9.2860 -9.2860 -9.2825 -9.2825 -9.2306 -9.2306 -9.2193 -9.2193 -9.1773 -9.1773 -9.1641 -9.1641 -9.1515 -9.1515 10.4225 10.4225 11.8449 11.8449 12.5668 12.5668 12.8421 12.8421 13.3559 13.3559 13.5402 13.5402 13.7933 13.7933 13.8432 13.8432 13.9071 13.9071 13.9314 13.9314 14.5031 14.5031 14.5749 14.5749 14.6029 14.6029 14.6864 14.6864 14.7219 14.7219 15.0244 15.0244 15.3349 15.3349 15.6820 15.6820 15.8175 15.8175 15.9216 15.9216 16.0716 16.0716 16.1363 16.1363 16.3163 16.3163 16.3787 16.3787 16.4272 16.4272 16.6280 16.6280 16.7243 16.7243 17.0307 17.0307 17.3595 17.3595 17.4197 17.4197 17.5840 17.5840 17.6839 17.6839 17.8823 17.8823 17.9852 17.9852 18.4436 18.4436 18.8331 18.8331 19.0016 19.0016 19.2285 19.2285 19.2591 19.2591 19.4954 19.4954 19.5371 19.5371 19.7117 19.7117 20.0619 20.0619 20.0952 20.0952 20.2340 20.2340 20.3855 20.3855 20.4953 20.4953 20.5794 20.5794 20.9784 20.9784 21.0845 21.0845 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.2887 0.2045 ( 9346 PWs) bands (ev): -61.5404 -61.5404 -61.5273 -61.5273 -61.4586 -61.4586 -61.4558 -61.4558 -61.4344 -61.4344 -61.4343 -61.4343 -61.4192 -61.4192 -61.4029 -61.4029 -31.4926 -31.4926 -31.4897 -31.4897 -31.4819 -31.4819 -31.4585 -31.4585 -31.4084 -31.4084 -31.3944 -31.3944 -31.2566 -31.2566 -31.2130 -31.2130 -30.7710 -30.7710 -30.7652 -30.7652 -30.7473 -30.7473 -30.7422 -30.7422 -21.0487 -21.0487 -21.0288 -21.0288 -20.8040 -20.8040 -20.7540 -20.7540 -20.7357 -20.7357 -20.6849 -20.6849 -20.6212 -20.6212 -20.5933 -20.5933 -20.3404 -20.3404 -20.3028 -20.3028 -20.2658 -20.2658 -20.1988 -20.1988 -20.1533 -20.1533 -20.0914 -20.0914 -20.0301 -20.0301 -19.9786 -19.9786 -9.7803 -9.7803 -9.7685 -9.7685 -9.7201 -9.7201 -9.7035 -9.7035 -9.3088 -9.3088 -9.2875 -9.2875 -9.2758 -9.2758 -9.2466 -9.2466 -9.2037 -9.2037 -9.1818 -9.1818 -9.1653 -9.1653 -9.1516 -9.1516 10.6639 10.6639 11.2900 11.2900 12.9416 12.9416 12.9617 12.9617 13.3766 13.3766 13.4098 13.4098 13.5712 13.5712 13.8647 13.8647 14.0336 14.0336 14.1164 14.1164 14.2065 14.2065 14.2977 14.2977 14.7512 14.7512 14.8653 14.8653 14.9548 14.9548 15.0830 15.0830 15.1660 15.1660 15.2220 15.2220 15.4695 15.4695 15.5630 15.5630 16.1822 16.1822 16.3451 16.3451 16.5879 16.5879 16.7124 16.7124 16.8584 16.8584 16.9169 16.9169 17.0911 17.0911 17.1755 17.1755 17.2614 17.2614 17.3751 17.3751 17.5604 17.5604 17.7412 17.7412 17.8979 17.8979 18.1044 18.1044 18.3001 18.3001 18.5397 18.5397 18.7366 18.7366 18.9422 18.9422 19.0919 19.0919 19.2082 19.2082 19.3992 19.3992 19.6352 19.6352 20.0267 20.0267 20.1611 20.1611 20.2682 20.2682 20.3859 20.3859 20.5513 20.5513 20.6456 20.6456 20.8396 20.8396 21.0989 21.0989 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2845 0.2845 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 = 0.1667 0.4811-0.0000 ( 9326 PWs) bands (ev): -61.5310 -61.5310 -61.5026 -61.5026 -61.4774 -61.4774 -61.4686 -61.4686 -61.4344 -61.4344 -61.4343 -61.4343 -61.4311 -61.4311 -61.3935 -61.3935 -31.5035 -31.5035 -31.4880 -31.4880 -31.4851 -31.4851 -31.4070 -31.4070 -31.3806 -31.3806 -31.3720 -31.3720 -31.3292 -31.3292 -31.2243 -31.2243 -30.7668 -30.7668 -30.7569 -30.7569 -30.7552 -30.7552 -30.7456 -30.7456 -21.0162 -21.0162 -20.9636 -20.9636 -20.8177 -20.8177 -20.7699 -20.7699 -20.6611 -20.6611 -20.5892 -20.5892 -20.5026 -20.5026 -20.4664 -20.4664 -20.4454 -20.4454 -20.4171 -20.4171 -20.3522 -20.3522 -20.2899 -20.2899 -20.2164 -20.2164 -20.1398 -20.1398 -20.0733 -20.0733 -19.9590 -19.9590 -9.7719 -9.7719 -9.7504 -9.7504 -9.7416 -9.7416 -9.7151 -9.7151 -9.3151 -9.3151 -9.2760 -9.2759 -9.2739 -9.2739 -9.2312 -9.2312 -9.2150 -9.2150 -9.1836 -9.1836 -9.1711 -9.1711 -9.1492 -9.1492 11.1723 11.1723 12.5063 12.5063 12.7557 12.7557 13.1974 13.1974 13.3986 13.3986 13.6407 13.6407 13.6902 13.6902 14.0600 14.0600 14.1266 14.1266 14.3254 14.3254 14.7246 14.7246 14.9285 14.9285 14.9849 14.9849 15.0198 15.0198 15.1079 15.1079 15.1266 15.1266 15.3932 15.3932 15.5265 15.5265 15.7216 15.7216 15.8235 15.8235 15.9156 15.9156 16.0000 16.0000 16.1273 16.1273 16.1961 16.1961 16.2940 16.2940 16.3303 16.3303 16.4276 16.4276 16.5368 16.5368 16.6462 16.6462 16.8290 16.8290 16.9355 16.9355 17.0615 17.0615 17.2888 17.2888 17.3861 17.3861 18.2619 18.2619 18.6629 18.6629 18.8617 18.8617 19.0626 19.0626 19.1895 19.1895 19.3786 19.3786 19.6114 19.6114 19.8973 19.8973 19.9834 19.9834 20.0649 20.0649 20.1715 20.1715 20.4134 20.4134 20.5047 20.5047 20.6211 20.6211 20.8784 20.8784 21.0188 21.0188 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8676 0.8676 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 = 0.1667 0.4811 0.2045 ( 9349 PWs) bands (ev): -61.5248 -61.5248 -61.5106 -61.5106 -61.4767 -61.4767 -61.4735 -61.4735 -61.4344 -61.4344 -61.4343 -61.4343 -61.4182 -61.4182 -61.4006 -61.4006 -31.4902 -31.4902 -31.4866 -31.4866 -31.4830 -31.4830 -31.4416 -31.4416 -31.3811 -31.3811 -31.3781 -31.3781 -31.2875 -31.2875 -31.2417 -31.2417 -30.7652 -30.7652 -30.7611 -30.7611 -30.7511 -30.7511 -30.7472 -30.7472 -21.0050 -21.0050 -20.9779 -20.9779 -20.7832 -20.7832 -20.7487 -20.7487 -20.6768 -20.6768 -20.6282 -20.6282 -20.5544 -20.5544 -20.5280 -20.5280 -20.4083 -20.4083 -20.3851 -20.3851 -20.3177 -20.3177 -20.2595 -20.2595 -20.2198 -20.2198 -20.1220 -20.1220 -20.0716 -20.0716 -19.9939 -19.9939 -9.7687 -9.7687 -9.7592 -9.7592 -9.7315 -9.7315 -9.7193 -9.7193 -9.3148 -9.3148 -9.2824 -9.2824 -9.2670 -9.2670 -9.2319 -9.2319 -9.2122 -9.2122 -9.1867 -9.1867 -9.1724 -9.1724 -9.1485 -9.1485 11.3804 11.3804 11.9318 11.9318 13.0298 13.0298 13.1647 13.1647 13.5860 13.5860 13.7699 13.7699 13.9426 13.9426 13.9747 13.9747 14.1382 14.1382 14.2483 14.2483 14.4498 14.4498 14.5519 14.5519 14.9937 14.9937 15.1224 15.1224 15.2035 15.2035 15.2734 15.2734 15.3639 15.3639 15.4009 15.4009 15.5453 15.5453 15.6657 15.6657 15.8618 15.8618 15.9590 15.9590 16.0343 16.0343 16.1375 16.1375 16.1902 16.1902 16.3274 16.3274 16.5566 16.5566 16.7489 16.7489 16.8735 16.8735 17.0686 17.0686 17.2292 17.2292 17.3476 17.3476 17.5365 17.5365 17.6670 17.6670 18.1930 18.1930 18.3379 18.3379 18.5640 18.5640 18.8019 18.8019 19.0196 19.0196 19.2260 19.2260 19.3890 19.3890 19.6537 19.6537 20.0395 20.0395 20.2644 20.2644 20.3547 20.3547 20.4367 20.4367 20.5584 20.5584 20.7668 20.7668 20.8551 20.8551 20.9946 20.9946 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0241 0.0241 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 0.5774-0.0000 ( 9336 PWs) bands (ev): -61.5233 -61.5233 -61.4861 -61.4861 -61.4861 -61.4861 -61.4854 -61.4854 -61.4343 -61.4343 -61.4343 -61.4343 -61.4311 -61.4311 -61.3926 -61.3926 -31.5041 -31.5041 -31.4870 -31.4870 -31.4842 -31.4842 -31.3752 -31.3752 -31.3679 -31.3679 -31.3671 -31.3671 -31.3665 -31.3665 -31.2361 -31.2361 -30.7626 -30.7626 -30.7602 -30.7602 -30.7513 -30.7513 -30.7500 -30.7500 -20.9990 -20.9990 -20.9560 -20.9560 -20.7880 -20.7880 -20.7318 -20.7318 -20.6690 -20.6690 -20.5828 -20.5828 -20.5077 -20.5077 -20.4760 -20.4760 -20.4136 -20.4136 -20.3933 -20.3933 -20.3747 -20.3747 -20.3316 -20.3316 -20.2656 -20.2656 -20.1548 -20.1548 -20.0719 -20.0719 -19.9799 -19.9799 -9.7632 -9.7632 -9.7568 -9.7568 -9.7366 -9.7366 -9.7249 -9.7249 -9.3195 -9.3195 -9.2742 -9.2742 -9.2676 -9.2676 -9.2259 -9.2259 -9.2168 -9.2168 -9.1901 -9.1901 -9.1725 -9.1725 -9.1467 -9.1467 11.5952 11.5952 12.8155 12.8155 12.9476 12.9476 13.0806 13.0806 13.5590 13.5590 13.8194 13.8194 13.8673 13.8673 13.9139 13.9139 14.1115 14.1115 14.1344 14.1344 14.8436 14.8436 14.8750 14.8750 15.1285 15.1285 15.1944 15.1944 15.1969 15.1969 15.3364 15.3364 15.3418 15.3418 15.4726 15.4726 15.4841 15.4841 15.5738 15.5738 15.5936 15.5936 15.6896 15.6896 15.8910 15.8910 16.0297 16.0297 16.2254 16.2254 16.3880 16.3880 16.4007 16.4007 16.6543 16.6543 16.7529 16.7529 16.8562 16.8562 16.9971 16.9971 17.0145 17.0145 17.3512 17.3512 17.4258 17.4258 18.2808 18.2808 18.3787 18.3787 18.5219 18.5219 18.5628 18.5628 18.7447 18.7447 19.2196 19.2196 19.8340 19.8340 20.0407 20.0407 20.3018 20.3018 20.4587 20.4587 20.4628 20.4628 20.4934 20.4934 20.6620 20.6620 20.8287 20.8287 20.8366 20.8366 20.9877 20.9877 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6213 0.6213 0.0012 0.0012 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 0.2045 ( 9330 PWs) bands (ev): -61.5162 -61.5162 -61.4983 -61.4983 -61.4861 -61.4861 -61.4861 -61.4861 -61.4343 -61.4343 -61.4343 -61.4343 -61.4180 -61.4180 -61.3999 -61.3999 -31.4895 -31.4895 -31.4841 -31.4841 -31.4838 -31.4838 -31.4370 -31.4370 -31.3700 -31.3700 -31.3665 -31.3665 -31.3029 -31.3029 -31.2539 -31.2539 -30.7622 -30.7622 -30.7601 -30.7601 -30.7517 -30.7517 -30.7502 -30.7502 -20.9877 -20.9877 -20.9638 -20.9638 -20.7549 -20.7549 -20.7163 -20.7163 -20.6808 -20.6808 -20.6477 -20.6477 -20.5516 -20.5516 -20.4563 -20.4563 -20.4092 -20.4092 -20.3877 -20.3877 -20.3774 -20.3774 -20.3276 -20.3276 -20.2075 -20.2075 -20.1080 -20.1080 -20.1027 -20.1027 -20.0164 -20.0164 -9.7633 -9.7633 -9.7559 -9.7559 -9.7360 -9.7360 -9.7257 -9.7257 -9.3200 -9.3200 -9.2753 -9.2753 -9.2668 -9.2668 -9.2212 -9.2212 -9.2169 -9.2169 -9.1911 -9.1911 -9.1776 -9.1776 -9.1449 -9.1449 11.7863 11.7863 12.3165 12.3165 12.9655 12.9655 13.1268 13.1268 13.7603 13.7603 13.8054 13.8054 14.0951 14.0951 14.0953 14.0953 14.1312 14.1312 14.2036 14.2036 14.6974 14.6974 14.9672 14.9672 14.9897 14.9897 15.0200 15.0200 15.1074 15.1074 15.1477 15.1477 15.3911 15.3911 15.4346 15.4346 15.4694 15.4694 15.5004 15.5004 15.5502 15.5502 15.6220 15.6220 15.6789 15.6789 15.8108 15.8108 16.1472 16.1472 16.2518 16.2518 16.7606 16.7606 16.8082 16.8082 16.9919 16.9919 17.1057 17.1057 17.3230 17.3230 17.3322 17.3322 17.5792 17.5792 17.6267 17.6267 18.0231 18.0231 18.1397 18.1397 18.3061 18.3061 18.6314 18.6314 18.7021 18.7021 18.9821 18.9821 19.5758 19.5758 19.6825 19.6825 20.2786 20.2786 20.3059 20.3059 20.6079 20.6079 20.6907 20.6907 20.7001 20.7001 20.7301 20.7301 21.0023 21.0023 21.0479 21.0479 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2030 0.2030 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 the Fermi energy is 18.2875 ev ! total energy = -1819.38460667 Ry Harris-Foulkes estimate = -1819.38460667 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -402.63918309 Ry hartree contribution = 278.43613098 Ry xc contribution = -388.39960810 Ry ewald contribution = -1306.78153137 Ry smearing contrib. (-TS) = -0.00041509 Ry convergence has been achieved in 14 iterations Writing output data file ScRe2.save init_run : 7.70s CPU 7.87s WALL ( 1 calls) electrons : 370.43s CPU 372.85s WALL ( 1 calls) Called by init_run: wfcinit : 7.24s CPU 7.34s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 326.66s CPU 328.67s WALL ( 15 calls) sum_band : 41.07s CPU 41.37s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.15s CPU 0.15s WALL ( 15 calls) newd : 2.46s CPU 2.48s WALL ( 15 calls) mix_rho : 0.11s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 434 calls) cegterg : 322.92s CPU 324.80s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.30s CPU 3.30s WALL ( 210 calls) addusdens : 1.19s CPU 1.20s WALL ( 15 calls) Called by *egterg: h_psi : 185.43s CPU 187.05s WALL ( 986 calls) s_psi : 13.88s CPU 13.89s WALL ( 986 calls) g_psi : 0.11s CPU 0.12s WALL ( 762 calls) cdiaghg : 105.04s CPU 105.46s WALL ( 958 calls) cegterg:over : 11.30s CPU 11.26s WALL ( 762 calls) cegterg:upda : 5.62s CPU 5.58s WALL ( 762 calls) cegterg:last : 2.40s CPU 2.41s WALL ( 210 calls) cdiaghg:chol : 3.84s CPU 3.91s WALL ( 958 calls) cdiaghg:inve : 3.43s CPU 3.45s WALL ( 958 calls) cdiaghg:para : 8.58s CPU 8.67s WALL ( 1916 calls) Called by h_psi: h_psi:vloc : 162.77s CPU 164.42s WALL ( 986 calls) h_psi:vnl : 22.48s CPU 22.46s WALL ( 986 calls) add_vuspsi : 11.00s CPU 11.02s WALL ( 986 calls) General routines calbec : 15.67s CPU 15.69s WALL ( 1196 calls) fft : 0.55s CPU 0.58s WALL ( 459 calls) ffts : 0.08s CPU 0.09s WALL ( 120 calls) fftw : 189.69s CPU 191.64s WALL ( 517168 calls) interpolate : 0.22s CPU 0.23s WALL ( 120 calls) Parallel routines fft_scatter : 154.50s CPU 156.07s WALL ( 517747 calls) PWSCF : 6m30.92s CPU 6m37.74s WALL This run was terminated on: 8:49:21 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=