Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:14 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 34 9 4391 1580 235 Max 69 35 10 4395 1595 244 Sum 2419 1237 349 158143 57213 8617 bravais-lattice index = 14 lattice parameter (alat) = 9.3768 a.u. unit-cell volume = 1162.5142 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 51.0000 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)= 9.376820 celldm(2)= 1.000000 celldm(3)= 1.628174 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 1.628174 ) 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 0.614185 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 ) ( 0.8140871 ) 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 0.2047283), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2047283), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2047283), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2047283), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2047283), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2047283), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2047283), 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: 158143 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 57213 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 428, 120) NL pseudopotentials 1.33 Mb ( 214, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4392) G-vector shells 0.02 Mb ( 2099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.13 Mb ( 428, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.49 Mb ( 408, 2, 120) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 99.98543, renormalised to 100.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 4.0 total cpu time spent up to now is 21.0 secs total energy = -781.74492763 Ry Harris-Foulkes estimate = -782.35759321 Ry estimated scf accuracy < 0.83912465 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-04, avg # of iterations = 5.7 total cpu time spent up to now is 32.8 secs total energy = -780.20972233 Ry Harris-Foulkes estimate = -783.68190801 Ry estimated scf accuracy < 20.08224879 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-04, avg # of iterations = 6.3 total cpu time spent up to now is 44.9 secs total energy = -781.82043987 Ry Harris-Foulkes estimate = -782.40170107 Ry estimated scf accuracy < 4.38711227 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-04, avg # of iterations = 3.4 total cpu time spent up to now is 51.0 secs total energy = -782.04638503 Ry Harris-Foulkes estimate = -782.06313456 Ry estimated scf accuracy < 0.14669301 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 5.9 total cpu time spent up to now is 63.2 secs total energy = -782.14455934 Ry Harris-Foulkes estimate = -782.16726589 Ry estimated scf accuracy < 0.20085707 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 68.4 secs total energy = -782.13123583 Ry Harris-Foulkes estimate = -782.14751237 Ry estimated scf accuracy < 0.08202115 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 4.4 total cpu time spent up to now is 76.2 secs total energy = -782.14315044 Ry Harris-Foulkes estimate = -782.14403131 Ry estimated scf accuracy < 0.00397832 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.98E-06, avg # of iterations = 8.8 total cpu time spent up to now is 90.4 secs total energy = -782.14573172 Ry Harris-Foulkes estimate = -782.14590454 Ry estimated scf accuracy < 0.00163898 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 2.8 total cpu time spent up to now is 96.3 secs total energy = -782.14567670 Ry Harris-Foulkes estimate = -782.14577151 Ry estimated scf accuracy < 0.00048698 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-07, avg # of iterations = 5.9 total cpu time spent up to now is 104.1 secs total energy = -782.14576248 Ry Harris-Foulkes estimate = -782.14576932 Ry estimated scf accuracy < 0.00005640 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 6.9 total cpu time spent up to now is 114.4 secs total energy = -782.14576661 Ry Harris-Foulkes estimate = -782.14578080 Ry estimated scf accuracy < 0.00005670 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 3.3 total cpu time spent up to now is 120.6 secs total energy = -782.14577447 Ry Harris-Foulkes estimate = -782.14577503 Ry estimated scf accuracy < 0.00000338 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 5.6 total cpu time spent up to now is 132.3 secs total energy = -782.14577658 Ry Harris-Foulkes estimate = -782.14577914 Ry estimated scf accuracy < 0.00002116 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 1.6 total cpu time spent up to now is 137.8 secs total energy = -782.14577654 Ry Harris-Foulkes estimate = -782.14577706 Ry estimated scf accuracy < 0.00000566 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 3.7 total cpu time spent up to now is 144.1 secs total energy = -782.14577648 Ry Harris-Foulkes estimate = -782.14577680 Ry estimated scf accuracy < 0.00000166 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 5.6 total cpu time spent up to now is 154.3 secs total energy = -782.14577732 Ry Harris-Foulkes estimate = -782.14577775 Ry estimated scf accuracy < 0.00000392 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 159.5 secs total energy = -782.14577736 Ry Harris-Foulkes estimate = -782.14577739 Ry estimated scf accuracy < 0.00000142 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 1.0 total cpu time spent up to now is 164.8 secs total energy = -782.14577737 Ry Harris-Foulkes estimate = -782.14577736 Ry estimated scf accuracy < 0.00000121 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 170.0 secs total energy = -782.14577723 Ry Harris-Foulkes estimate = -782.14577738 Ry estimated scf accuracy < 0.00000115 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.9 total cpu time spent up to now is 176.6 secs total energy = -782.14577734 Ry Harris-Foulkes estimate = -782.14577735 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 6.5 total cpu time spent up to now is 188.5 secs total energy = -782.14577740 Ry Harris-Foulkes estimate = -782.14577742 Ry estimated scf accuracy < 0.00000012 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 2.1 total cpu time spent up to now is 194.1 secs total energy = -782.14577740 Ry Harris-Foulkes estimate = -782.14577740 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 4.6 total cpu time spent up to now is 203.6 secs total energy = -782.14577741 Ry Harris-Foulkes estimate = -782.14577741 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 1.0 total cpu time spent up to now is 208.8 secs total energy = -782.14577741 Ry Harris-Foulkes estimate = -782.14577741 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 1.0 total cpu time spent up to now is 214.1 secs total energy = -782.14577740 Ry Harris-Foulkes estimate = -782.14577741 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 1.0 total cpu time spent up to now is 219.3 secs total energy = -782.14577740 Ry Harris-Foulkes estimate = -782.14577740 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 5.0 total cpu time spent up to now is 228.3 secs total energy = -782.14577741 Ry Harris-Foulkes estimate = -782.14577741 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 total cpu time spent up to now is 233.5 secs total energy = -782.14577740 Ry Harris-Foulkes estimate = -782.14577741 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 total cpu time spent up to now is 238.7 secs total energy = -782.14577740 Ry Harris-Foulkes estimate = -782.14577740 Ry estimated scf accuracy < 0.00000001 Ry iteration # 30 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.0 total cpu time spent up to now is 244.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7199 PWs) bands (ev): -36.6537 -36.6537 -36.6285 -36.6285 -36.5821 -36.5821 -36.5570 -36.5570 -15.7139 -15.7139 -15.6845 -15.6845 -15.5848 -15.5848 -15.5079 -15.5079 -15.2481 -15.2481 -15.2228 -15.2228 -15.2076 -15.2076 -15.1080 -15.1080 -15.0456 -15.0456 -15.0105 -15.0105 -14.9865 -14.9865 -14.9846 -14.9846 2.7728 2.7728 3.9718 3.9718 6.1895 6.1895 8.3706 8.3706 8.3859 8.3859 8.6838 8.6838 8.7598 8.7598 9.0559 9.0559 9.2236 9.2236 9.4307 9.4307 9.4606 9.4606 9.4617 9.4617 9.6239 9.6239 9.6341 9.6341 10.3041 10.3041 10.3445 10.3445 10.3455 10.3455 10.4673 10.4673 10.4926 10.4926 11.0088 11.0088 11.0230 11.0230 11.1243 11.1243 11.1264 11.1264 11.2957 11.2957 11.5863 11.5863 12.0530 12.0530 12.0660 12.0660 12.1262 12.1262 12.1940 12.1940 12.2383 12.2383 12.2697 12.2697 12.2733 12.2733 12.3393 12.3393 12.3491 12.3491 12.3718 12.3718 12.3892 12.3892 12.4464 12.4464 12.4995 12.4995 13.1097 13.1097 13.1193 13.1193 13.1369 13.1369 13.1408 13.1408 13.5999 13.5999 13.6010 13.6010 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 0.9999 0.9999 0.9963 0.9963 0.9642 0.9642 0.9538 0.9538 0.1386 0.1386 0.0726 0.0726 0.0146 0.0146 0.0041 0.0041 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 k = 0.0000 0.0000 0.2047 ( 7163 PWs) bands (ev): -36.6488 -36.6488 -36.6367 -36.6367 -36.5739 -36.5739 -36.5619 -36.5619 -15.7083 -15.7083 -15.6944 -15.6944 -15.5641 -15.5641 -15.5267 -15.5267 -15.2422 -15.2422 -15.2296 -15.2296 -15.1857 -15.1857 -15.1393 -15.1393 -15.0232 -15.0232 -15.0035 -15.0035 -14.9967 -14.9967 -14.9906 -14.9906 2.9907 2.9907 3.5516 3.5516 6.7884 6.7884 7.8034 7.8034 8.5298 8.5298 8.5445 8.5445 8.9635 8.9635 8.9762 8.9762 8.9918 8.9918 9.0165 9.0165 9.4940 9.4940 9.7143 9.7143 9.9958 9.9958 9.9983 9.9983 10.2321 10.2321 10.2383 10.2383 10.4136 10.4136 10.5605 10.5605 10.5805 10.5805 10.7499 10.7499 10.7685 10.7685 10.9015 10.9015 11.6361 11.6361 11.6470 11.6470 11.6973 11.6973 11.9699 11.9699 12.1283 12.1283 12.1323 12.1323 12.2071 12.2071 12.2400 12.2400 12.2757 12.2757 12.2770 12.2770 12.3522 12.3522 12.3590 12.3590 12.4337 12.4337 12.4540 12.4540 12.4556 12.4556 12.4889 12.4889 12.6434 12.6434 12.6562 12.6562 12.8621 12.8621 12.8737 12.8737 13.5999 13.5999 13.6006 13.6006 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 0.9996 0.9996 0.9958 0.9958 0.9451 0.9451 0.9402 0.9402 0.0588 0.0588 0.0366 0.0366 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7173 PWs) bands (ev): -36.6494 -36.6494 -36.6243 -36.6243 -36.5863 -36.5863 -36.5613 -36.5613 -15.7086 -15.7086 -15.6799 -15.6799 -15.5950 -15.5950 -15.5273 -15.5273 -15.2367 -15.2367 -15.2208 -15.2208 -15.2042 -15.2042 -15.1013 -15.1013 -15.0600 -15.0600 -15.0093 -15.0093 -14.9856 -14.9856 -14.9795 -14.9795 2.9324 2.9324 4.0639 4.0639 6.3511 6.3511 7.8186 7.8186 8.4834 8.4834 8.7964 8.7964 8.9287 8.9287 8.9310 8.9310 9.2942 9.2942 9.4243 9.4243 9.5274 9.5274 9.5975 9.5975 9.7285 9.7285 9.8587 9.8587 10.3078 10.3078 10.3666 10.3666 10.3707 10.3707 10.4107 10.4107 10.5427 10.5427 10.9745 10.9745 11.0307 11.0307 11.0654 11.0654 11.1329 11.1329 11.1772 11.1772 11.3485 11.3485 11.6503 11.6503 11.7135 11.7135 11.8433 11.8433 12.0081 12.0081 12.0523 12.0523 12.0951 12.0951 12.3234 12.3234 12.3510 12.3510 12.3543 12.3543 12.4064 12.4064 12.4133 12.4133 12.4911 12.4911 12.6685 12.6685 12.7502 12.7502 13.0989 13.0989 13.1967 13.1967 13.3940 13.3940 13.6635 13.6635 13.6934 13.6934 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 0.3419 0.3419 0.0640 0.0640 0.0508 0.0508 0.0012 0.0012 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 7168 PWs) bands (ev): -36.6447 -36.6447 -36.6328 -36.6328 -36.5778 -36.5778 -36.5660 -36.5660 -15.7032 -15.7032 -15.6896 -15.6896 -15.5761 -15.5761 -15.5432 -15.5432 -15.2362 -15.2362 -15.2274 -15.2274 -15.1797 -15.1797 -15.1336 -15.1336 -15.0359 -15.0359 -15.0115 -15.0115 -14.9895 -14.9895 -14.9823 -14.9823 3.1408 3.1408 3.6733 3.6733 6.9037 6.9037 7.7048 7.7048 8.3510 8.3510 8.5958 8.5958 8.6383 8.6383 9.0599 9.0599 9.1928 9.1928 9.2295 9.2295 9.6163 9.6163 9.7433 9.7433 10.0296 10.0296 10.0762 10.0762 10.1838 10.1838 10.3046 10.3046 10.4327 10.4327 10.5513 10.5513 10.6382 10.6382 10.7698 10.7698 10.8013 10.8013 10.8256 10.8256 11.4560 11.4560 11.5472 11.5472 11.5636 11.5636 11.6301 11.6301 11.8175 11.8175 11.8822 11.8822 11.9483 11.9483 11.9613 11.9613 12.0098 12.0098 12.2688 12.2688 12.3317 12.3317 12.3490 12.3490 12.3676 12.3676 12.4548 12.4548 12.5173 12.5173 12.5565 12.5565 12.6979 12.6979 12.8796 12.8796 12.9483 12.9483 13.0234 13.0234 13.7322 13.7322 13.8970 13.8970 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 0.9663 0.9663 0.2203 0.2203 0.0734 0.0734 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7152 PWs) bands (ev): -36.6385 -36.6385 -36.6134 -36.6134 -36.5972 -36.5972 -36.5722 -36.5722 -15.6945 -15.6945 -15.6655 -15.6655 -15.6197 -15.6197 -15.5668 -15.5668 -15.2400 -15.2400 -15.1993 -15.1993 -15.1869 -15.1869 -15.1017 -15.1017 -15.0726 -15.0726 -15.0134 -15.0134 -14.9863 -14.9863 -14.9688 -14.9688 3.2991 3.2991 4.2588 4.2588 6.7516 6.7516 7.1907 7.1907 8.5041 8.5041 8.7279 8.7279 8.9240 8.9240 8.9467 8.9467 9.5215 9.5215 9.6701 9.6701 9.7001 9.7001 9.9002 9.9002 9.9280 9.9280 9.9747 9.9747 10.2514 10.2514 10.2848 10.2848 10.4760 10.4760 10.5709 10.5709 10.5765 10.5765 10.7049 10.7049 10.7299 10.7299 10.9517 10.9517 11.0650 11.0650 11.1506 11.1506 11.1618 11.1618 11.3455 11.3455 11.4205 11.4205 11.4875 11.4875 11.5090 11.5090 11.5541 11.5541 11.5667 11.5667 12.0645 12.0645 12.2813 12.2813 12.3153 12.3153 12.3423 12.3423 12.4150 12.4150 12.4679 12.4679 12.5398 12.5398 13.0427 13.0427 13.1554 13.1554 13.3166 13.3166 13.5686 13.5686 13.6777 13.6777 13.8584 13.8584 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 0.9195 0.9195 0.4843 0.4843 0.1142 0.1142 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 7132 PWs) bands (ev): -36.6343 -36.6343 -36.6233 -36.6233 -36.5873 -36.5873 -36.5763 -36.5763 -15.6893 -15.6893 -15.6760 -15.6760 -15.6031 -15.6031 -15.5779 -15.5779 -15.2355 -15.2355 -15.2194 -15.2194 -15.1598 -15.1598 -15.1234 -15.1234 -15.0528 -15.0528 -15.0245 -15.0245 -14.9814 -14.9814 -14.9721 -14.9721 3.4815 3.4815 3.9393 3.9393 7.1947 7.1947 7.3572 7.3572 8.1190 8.1190 8.3227 8.3227 8.8723 8.8723 9.2638 9.2638 9.3850 9.3850 9.4913 9.4913 9.7170 9.7170 9.7702 9.7702 10.0960 10.0960 10.2737 10.2737 10.3051 10.3051 10.3951 10.3951 10.4814 10.4814 10.4966 10.4966 10.6495 10.6495 10.7282 10.7282 10.8144 10.8144 10.9512 10.9512 10.9789 10.9789 11.0814 11.0814 11.2898 11.2898 11.3103 11.3103 11.4186 11.4186 11.4395 11.4395 11.5104 11.5104 11.5726 11.5726 11.6256 11.6256 12.1111 12.1111 12.2330 12.2330 12.2962 12.2962 12.3307 12.3307 12.4089 12.4089 12.4316 12.4316 12.5668 12.5668 12.7377 12.7377 13.0549 13.0549 13.2438 13.2438 13.4911 13.4911 13.8368 13.8368 13.9266 13.9266 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 0.9975 0.9975 0.7928 0.7928 0.2331 0.2331 0.0010 0.0010 0.0002 0.0002 0.0000 0.0000 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 ( 7140 PWs) bands (ev): -36.6297 -36.6297 -36.6059 -36.6059 -36.6047 -36.6047 -36.5809 -36.5809 -15.6832 -15.6832 -15.6458 -15.6458 -15.6438 -15.6438 -15.5902 -15.5902 -15.2444 -15.2444 -15.1847 -15.1847 -15.1780 -15.1780 -15.1078 -15.1078 -15.0755 -15.0755 -15.0135 -15.0135 -14.9878 -14.9878 -14.9643 -14.9643 3.5176 3.5176 4.3624 4.3624 6.8571 6.8571 7.0865 7.0865 8.3501 8.3501 8.7206 8.7206 8.8766 8.8766 9.0360 9.0360 9.7006 9.7006 9.7476 9.7476 9.8069 9.8069 9.9776 9.9776 10.1044 10.1044 10.1386 10.1386 10.1499 10.1499 10.3273 10.3273 10.3464 10.3464 10.5561 10.5561 10.6074 10.6074 10.7562 10.7562 10.8253 10.8253 10.8515 10.8515 10.9535 10.9535 10.9942 10.9942 11.0088 11.0088 11.0323 11.0323 11.0714 11.0714 11.2651 11.2651 11.3131 11.3131 11.4408 11.4408 11.7518 11.7518 11.8910 11.8910 12.1325 12.1325 12.2903 12.2903 12.3432 12.3432 12.3779 12.3779 12.4165 12.4165 12.5586 12.5586 13.0087 13.0087 13.3552 13.3552 13.4258 13.4258 13.4540 13.4540 13.7536 13.7536 13.8528 13.8528 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 0.8551 0.8551 0.1081 0.1081 0.0094 0.0094 0.0006 0.0006 0.0000 0.0000 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 0.2047 ( 7146 PWs) bands (ev): -36.6264 -36.6264 -36.6175 -36.6175 -36.5931 -36.5931 -36.5842 -36.5842 -15.6781 -15.6781 -15.6646 -15.6646 -15.6206 -15.6206 -15.5990 -15.5990 -15.2377 -15.2377 -15.2153 -15.2153 -15.1473 -15.1473 -15.1180 -15.1180 -15.0614 -15.0614 -15.0302 -15.0302 -14.9790 -14.9790 -14.9679 -14.9679 3.6805 3.6805 4.0863 4.0863 7.1228 7.1228 7.5258 7.5258 7.7661 7.7661 8.3339 8.3339 9.0130 9.0130 9.3812 9.3812 9.4230 9.4230 9.5900 9.5900 9.7750 9.7750 9.9654 9.9654 10.1322 10.1322 10.1469 10.1469 10.4232 10.4232 10.4659 10.4659 10.5283 10.5283 10.5726 10.5726 10.6998 10.6998 10.7031 10.7031 10.8050 10.8050 10.8074 10.8074 10.9168 10.9168 10.9293 10.9293 11.0448 11.0448 11.0850 11.0850 11.1227 11.1227 11.1825 11.1825 11.3160 11.3160 11.4190 11.4190 11.5731 11.5731 11.9765 11.9765 12.2561 12.2561 12.2828 12.2828 12.3166 12.3166 12.3724 12.3724 12.3821 12.3821 12.6187 12.6187 12.7945 12.7945 13.0755 13.0755 13.3078 13.3078 13.6304 13.6304 13.8922 13.8922 13.9130 13.9130 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 0.9865 0.9865 0.9109 0.9109 0.4601 0.4601 0.0139 0.0139 0.0069 0.0069 0.0000 0.0000 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 ( 7141 PWs) bands (ev): -36.6417 -36.6417 -36.6166 -36.6166 -36.5940 -36.5940 -36.5690 -36.5690 -15.6987 -15.6987 -15.6705 -15.6705 -15.6124 -15.6124 -15.5562 -15.5562 -15.2407 -15.2407 -15.2057 -15.2057 -15.1877 -15.1877 -15.1019 -15.1019 -15.0690 -15.0690 -15.0135 -15.0135 -14.9886 -14.9886 -14.9684 -14.9684 3.1976 3.1976 4.2074 4.2074 6.6412 6.6412 7.3942 7.3942 8.5097 8.5097 8.6381 8.6381 8.8690 8.8690 9.1374 9.1374 9.3755 9.3755 9.5384 9.5384 9.5797 9.5797 9.8072 9.8072 9.8890 9.8890 10.0433 10.0433 10.2092 10.2092 10.3197 10.3197 10.4544 10.4544 10.5538 10.5538 10.6565 10.6565 10.7084 10.7084 10.8019 10.8019 11.0781 11.0781 11.1252 11.1252 11.1618 11.1618 11.1968 11.1968 11.3510 11.3510 11.4472 11.4472 11.5298 11.5298 11.6692 11.6692 11.6750 11.6750 11.7079 11.7079 12.2043 12.2043 12.2767 12.2767 12.3257 12.3257 12.3560 12.3560 12.3770 12.3770 12.4787 12.4787 12.7084 12.7084 12.9081 12.9081 13.0585 13.0585 13.3756 13.3756 13.5608 13.5608 13.6574 13.6574 13.7032 13.7032 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 0.9997 0.9997 0.9414 0.9414 0.3050 0.3050 0.0451 0.0451 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 7139 PWs) bands (ev): -36.6373 -36.6373 -36.6259 -36.6259 -36.5847 -36.5847 -36.5733 -36.5733 -15.6936 -15.6936 -15.6803 -15.6803 -15.5958 -15.5957 -15.5682 -15.5682 -15.2425 -15.2425 -15.2115 -15.2115 -15.1689 -15.1689 -15.1241 -15.1241 -15.0517 -15.0517 -15.0159 -15.0159 -14.9927 -14.9927 -14.9683 -14.9683 3.3880 3.3880 3.8679 3.8679 7.1152 7.1152 7.4907 7.4907 8.3073 8.3073 8.3647 8.3647 8.6654 8.6654 9.0686 9.0686 9.4048 9.4048 9.4442 9.4442 9.7261 9.7261 9.7490 9.7490 10.0899 10.0899 10.0961 10.0961 10.2353 10.2353 10.4174 10.4174 10.5064 10.5064 10.5191 10.5191 10.7004 10.7004 10.7307 10.7307 10.7968 10.7968 10.9143 10.9143 11.1801 11.1801 11.1833 11.1833 11.3316 11.3316 11.3778 11.3778 11.4984 11.4984 11.5214 11.5214 11.6094 11.6094 11.6840 11.6840 11.8247 11.8247 12.1882 12.1882 12.2414 12.2414 12.2533 12.2533 12.3132 12.3132 12.3941 12.3941 12.4616 12.4616 12.6477 12.6477 12.8350 12.8350 13.0138 13.0138 13.1911 13.1911 13.2152 13.2152 13.8506 13.8506 13.9208 13.9208 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 0.9999 0.9999 0.9954 0.9954 0.9890 0.9890 0.5241 0.5241 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 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 ( 7139 PWs) bands (ev): -36.6297 -36.6297 -36.6059 -36.6059 -36.6047 -36.6047 -36.5809 -36.5809 -15.6832 -15.6832 -15.6546 -15.6546 -15.6355 -15.6355 -15.5890 -15.5890 -15.2511 -15.2511 -15.1838 -15.1838 -15.1682 -15.1682 -15.1086 -15.1086 -15.0779 -15.0779 -15.0130 -15.0130 -14.9957 -14.9957 -14.9582 -14.9582 3.5036 3.5036 4.3565 4.3565 7.0111 7.0111 7.1362 7.1362 8.2926 8.2926 8.4892 8.4892 8.9982 8.9982 9.0734 9.0734 9.3470 9.3470 9.5908 9.5908 9.8739 9.8739 10.0217 10.0217 10.0440 10.0440 10.1794 10.1794 10.2294 10.2294 10.3718 10.3718 10.4391 10.4391 10.5756 10.5756 10.6445 10.6445 10.6987 10.6987 10.7451 10.7451 10.8532 10.8532 10.8883 10.8883 10.9227 10.9227 11.0977 11.0977 11.1828 11.1828 11.2404 11.2404 11.3397 11.3397 11.3489 11.3489 11.5209 11.5209 11.6796 11.6796 11.9687 11.9687 12.0386 12.0386 12.2090 12.2090 12.2764 12.2764 12.3459 12.3459 12.4987 12.4987 12.6205 12.6205 12.8966 12.8966 13.4788 13.4788 13.5406 13.5406 13.5758 13.5758 13.6113 13.6113 13.8132 13.8132 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 0.9996 0.9996 0.9426 0.9426 0.0904 0.0904 0.0000 0.0000 0.0000 0.0000 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 0.2047 ( 7146 PWs) bands (ev): -36.6264 -36.6264 -36.6175 -36.6175 -36.5931 -36.5931 -36.5842 -36.5842 -15.6793 -15.6793 -15.6651 -15.6651 -15.6211 -15.6211 -15.5964 -15.5964 -15.2512 -15.2512 -15.1965 -15.1965 -15.1555 -15.1555 -15.1091 -15.1091 -15.0710 -15.0710 -15.0202 -15.0202 -14.9963 -14.9963 -14.9574 -14.9574 3.6683 3.6683 4.0779 4.0779 7.3063 7.3063 7.4808 7.4808 8.0024 8.0024 8.3702 8.3702 8.6201 8.6201 8.9771 8.9771 9.4658 9.4658 9.6262 9.6262 9.8229 9.8229 9.9007 9.9007 10.1357 10.1357 10.2122 10.2122 10.2450 10.2450 10.4110 10.4110 10.6049 10.6049 10.6509 10.6509 10.6875 10.6875 10.7559 10.7559 10.8018 10.8018 10.8510 10.8510 10.9035 10.9035 10.9660 10.9660 11.0051 11.0051 11.1139 11.1139 11.2445 11.2445 11.3119 11.3119 11.4051 11.4051 11.4519 11.4519 11.7308 11.7308 12.0337 12.0337 12.0736 12.0736 12.1543 12.1543 12.2898 12.2898 12.3542 12.3542 12.4268 12.4268 12.7798 12.7798 12.8475 12.8475 13.0632 13.0632 13.3741 13.3741 13.5101 13.5101 13.8123 13.8123 13.9048 13.9048 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 0.8597 0.8597 0.0511 0.0511 0.0003 0.0003 0.0000 0.0000 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 ( 7176 PWs) bands (ev): -36.6178 -36.6178 -36.6178 -36.6178 -36.5928 -36.5928 -36.5928 -36.5928 -15.6727 -15.6727 -15.6566 -15.6566 -15.6377 -15.6377 -15.6030 -15.6030 -15.2587 -15.2587 -15.1768 -15.1768 -15.1521 -15.1521 -15.1086 -15.1086 -15.0887 -15.0887 -15.0097 -15.0097 -15.0046 -15.0046 -14.9521 -14.9521 3.6040 3.6040 4.4019 4.4019 7.2289 7.2289 7.5281 7.5281 7.5320 7.5320 8.8097 8.8097 8.8142 8.8142 9.0559 9.0559 9.3083 9.3083 9.3125 9.3125 10.0143 10.0143 10.1221 10.1221 10.1389 10.1389 10.2643 10.2643 10.2669 10.2669 10.2840 10.2840 10.4907 10.4907 10.4916 10.4916 10.5326 10.5326 10.7441 10.7441 10.7468 10.7468 10.8790 10.8790 10.9878 10.9878 11.0040 11.0040 11.0052 11.0052 11.0148 11.0148 11.0271 11.0271 11.2607 11.2607 11.5260 11.5260 11.7671 11.7671 11.8059 11.8059 11.8501 11.8501 11.9036 11.9036 11.9632 11.9632 11.9912 11.9912 12.4080 12.4080 12.4305 12.4305 12.8041 12.8041 12.8093 12.8093 13.6151 13.6151 13.6802 13.6802 13.6824 13.6824 13.8215 13.8219 13.8241 13.8241 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 0.0010 0.0010 0.0002 0.0002 0.0000 0.0000 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 0.2047 ( 7143 PWs) bands (ev): -36.6177 -36.6177 -36.6177 -36.6177 -36.5929 -36.5929 -36.5929 -36.5929 -15.6734 -15.6734 -15.6543 -15.6543 -15.6361 -15.6361 -15.6053 -15.6053 -15.2600 -15.2600 -15.1836 -15.1836 -15.1511 -15.1511 -15.0960 -15.0960 -15.0870 -15.0870 -15.0133 -15.0133 -15.0106 -15.0106 -14.9502 -14.9502 3.7592 3.7592 4.1437 4.1437 7.7017 7.7017 7.7214 7.7214 7.7251 7.7251 8.3821 8.3821 8.3851 8.3851 8.5779 8.5779 9.4643 9.4643 9.4660 9.4660 9.9734 9.9734 9.9903 9.9903 10.2285 10.2285 10.2960 10.2960 10.3507 10.3507 10.3751 10.3751 10.4812 10.4812 10.4823 10.4823 10.4900 10.4900 10.7000 10.7000 10.9166 10.9166 10.9215 10.9215 10.9636 10.9636 10.9853 10.9853 11.0172 11.0172 11.1416 11.1416 11.2069 11.2069 11.2140 11.2140 11.5638 11.5638 11.5964 11.5964 11.6548 11.6548 11.8411 11.8411 11.9928 11.9928 12.0051 12.0051 12.2037 12.2037 12.4398 12.4398 12.4417 12.4417 12.9035 12.9035 12.9070 12.9070 12.9916 12.9916 13.4901 13.4901 13.4909 13.4909 13.8169 13.8169 13.8721 13.8721 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 0.9997 0.9997 0.0001 0.0001 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 the Fermi energy is 12.3145 ev ! total energy = -782.14577740 Ry Harris-Foulkes estimate = -782.14577740 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.51665800 Ry hartree contribution = 132.66087974 Ry xc contribution = -267.03907249 Ry ewald contribution = -546.24927115 Ry smearing contrib. (-TS) = -0.00165551 Ry convergence has been achieved in 30 iterations Writing output data file Sc2Fe3Si.save init_run : 3.48s CPU 3.73s WALL ( 1 calls) electrons : 229.14s CPU 237.27s WALL ( 1 calls) Called by init_run: wfcinit : 2.86s CPU 2.99s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 191.13s CPU 193.19s WALL ( 31 calls) sum_band : 30.56s CPU 33.19s WALL ( 31 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 31 calls) v_h : 0.02s CPU 0.02s WALL ( 31 calls) v_xc : 0.21s CPU 0.21s WALL ( 31 calls) newd : 7.09s CPU 10.56s WALL ( 31 calls) mix_rho : 0.20s CPU 0.20s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.64s WALL ( 882 calls) cegterg : 178.49s CPU 180.30s WALL ( 434 calls) Called by sum_band: sum_band:bec : 6.22s CPU 6.21s WALL ( 434 calls) addusdens : 5.20s CPU 7.65s WALL ( 31 calls) Called by *egterg: h_psi : 92.69s CPU 93.74s WALL ( 1971 calls) s_psi : 17.25s CPU 17.34s WALL ( 1971 calls) g_psi : 0.20s CPU 0.22s WALL ( 1523 calls) cdiaghg : 48.99s CPU 49.60s WALL ( 1943 calls) cegterg:over : 7.48s CPU 7.50s WALL ( 1523 calls) cegterg:upda : 6.53s CPU 6.64s WALL ( 1523 calls) cegterg:last : 3.03s CPU 3.01s WALL ( 473 calls) cdiaghg:chol : 3.06s CPU 3.08s WALL ( 1943 calls) cdiaghg:inve : 2.38s CPU 2.34s WALL ( 1943 calls) cdiaghg:para : 4.15s CPU 4.20s WALL ( 3886 calls) Called by h_psi: h_psi:vloc : 63.52s CPU 64.48s WALL ( 1971 calls) h_psi:vnl : 28.81s CPU 28.92s WALL ( 1971 calls) add_vuspsi : 15.80s CPU 15.82s WALL ( 1971 calls) General routines calbec : 17.94s CPU 18.00s WALL ( 2405 calls) fft : 1.77s CPU 1.76s WALL ( 955 calls) ffts : 0.06s CPU 0.06s WALL ( 248 calls) fftw : 70.04s CPU 71.13s WALL ( 659420 calls) interpolate : 0.19s CPU 0.19s WALL ( 248 calls) Parallel routines fft_scatter : 25.50s CPU 26.07s WALL ( 660623 calls) PWSCF : 3m57.16s CPU 4m 7.55s WALL This run was terminated on: 18:17:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=