Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:19 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 84 42 11 3940 1417 201 Max 85 43 12 3945 1429 206 Sum 6103 3091 847 283899 102631 14721 bravais-lattice index = 14 lattice parameter (alat) = 14.8343 a.u. unit-cell volume = 2086.2674 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 134.00 number of Kohn-Sham states= 160 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)= 14.834349 celldm(2)= 1.000000 celldm(3)= 0.737962 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 0.737962 ) 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 1.355084 ) PseudoPot. # 1 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 ) ( -0.3689809 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3689809 ) 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 ) ( -0.3689809 ) 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 ) ( -0.3689809 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3689809 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3689809 ) 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 ) ( 0.3689809 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3689809 ) 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 ) ( 0.3689809 ) 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 ) ( 0.3689809 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3689809 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3689809 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2710167), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5420335), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2710167), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5420335), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2710167), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5420335), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2710167), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5420335), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 283899 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 102631 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 368, 160) NL pseudopotentials 1.53 Mb ( 184, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3945) G-vector shells 0.01 Mb ( 1916) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.59 Mb ( 368, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.66 Mb ( 544, 2, 160) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 133.97106, renormalised to 134.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 23.5 secs total energy = -1045.95020114 Ry Harris-Foulkes estimate = -1047.49789551 Ry estimated scf accuracy < 1.93672294 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 6.2 total cpu time spent up to now is 48.6 secs total energy = -1043.50760137 Ry Harris-Foulkes estimate = -1052.58170229 Ry estimated scf accuracy < 42.89271136 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 7.2 total cpu time spent up to now is 75.1 secs total energy = -1047.46898725 Ry Harris-Foulkes estimate = -1047.56946446 Ry estimated scf accuracy < 0.36918658 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 10.4 total cpu time spent up to now is 95.2 secs total energy = -1047.49518272 Ry Harris-Foulkes estimate = -1047.51415445 Ry estimated scf accuracy < 0.07141124 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-05, avg # of iterations = 10.0 total cpu time spent up to now is 122.0 secs total energy = -1047.50772515 Ry Harris-Foulkes estimate = -1047.51822950 Ry estimated scf accuracy < 0.03618406 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 3.6 total cpu time spent up to now is 135.5 secs total energy = -1047.51024383 Ry Harris-Foulkes estimate = -1047.51114947 Ry estimated scf accuracy < 0.00208521 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 8.3 total cpu time spent up to now is 162.2 secs total energy = -1047.51298993 Ry Harris-Foulkes estimate = -1047.51352808 Ry estimated scf accuracy < 0.00260950 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 1.2 total cpu time spent up to now is 173.1 secs total energy = -1047.51268401 Ry Harris-Foulkes estimate = -1047.51306384 Ry estimated scf accuracy < 0.00092419 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.90E-07, avg # of iterations = 6.2 total cpu time spent up to now is 192.3 secs total energy = -1047.51301706 Ry Harris-Foulkes estimate = -1047.51305145 Ry estimated scf accuracy < 0.00015602 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.6 total cpu time spent up to now is 205.9 secs total energy = -1047.51300180 Ry Harris-Foulkes estimate = -1047.51302838 Ry estimated scf accuracy < 0.00006835 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 5.8 total cpu time spent up to now is 223.8 secs total energy = -1047.51302330 Ry Harris-Foulkes estimate = -1047.51302390 Ry estimated scf accuracy < 0.00000230 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 6.4 total cpu time spent up to now is 250.5 secs total energy = -1047.51302509 Ry Harris-Foulkes estimate = -1047.51302511 Ry estimated scf accuracy < 0.00000050 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 1.8 total cpu time spent up to now is 261.9 secs total energy = -1047.51302489 Ry Harris-Foulkes estimate = -1047.51302512 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 2.6 total cpu time spent up to now is 273.3 secs total energy = -1047.51302492 Ry Harris-Foulkes estimate = -1047.51302495 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-11, avg # of iterations = 5.0 total cpu time spent up to now is 294.3 secs total energy = -1047.51302498 Ry Harris-Foulkes estimate = -1047.51302499 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 1.3 total cpu time spent up to now is 305.6 secs total energy = -1047.51302498 Ry Harris-Foulkes estimate = -1047.51302498 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 3.1 total cpu time spent up to now is 318.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12769 PWs) bands (ev): -39.2433 -39.2433 -39.2280 -39.2280 -39.2280 -39.2280 -39.2262 -39.2262 -39.2198 -39.2198 -39.2198 -39.2198 -38.6002 -38.6002 -38.5988 -38.5988 -38.5175 -38.5175 -38.5165 -38.5165 -18.2518 -18.2518 -18.2393 -18.2393 -18.2343 -18.2343 -18.2316 -18.2316 -18.2191 -18.2191 -18.1874 -18.1874 -17.8880 -17.8880 -17.8752 -17.8752 -17.8406 -17.8406 -17.7537 -17.7537 -17.7450 -17.7450 -17.7303 -17.7303 -17.7233 -17.7233 -17.7192 -17.7192 -17.7171 -17.7171 -17.6954 -17.6954 -17.6881 -17.6881 -17.6796 -17.6796 -17.6694 -17.6694 -17.6351 -17.6351 -17.5411 -17.5411 -17.5160 -17.5160 -17.2866 -17.2866 -17.2660 -17.2660 -17.1740 -17.1740 -17.1661 -17.1661 -17.0996 -17.0996 -17.0941 -17.0941 -16.9295 -16.9295 -16.9274 -16.9274 1.0351 1.0351 2.6047 2.6047 2.6101 2.6101 3.2818 3.2818 3.5034 3.5034 3.5074 3.5074 6.1678 6.1678 6.7782 6.7782 6.9745 6.9745 6.9750 6.9750 7.2611 7.2611 7.9052 7.9052 7.9074 7.9074 7.9160 7.9160 7.9199 7.9199 8.3287 8.3287 8.3390 8.3390 8.5891 8.5891 8.6277 8.6277 8.6303 8.6303 8.8726 8.8726 8.8887 8.8887 8.9079 8.9079 9.3503 9.3503 9.7802 9.7802 9.8697 9.8697 9.9608 9.9608 10.2302 10.2302 10.6375 10.6375 10.6429 10.6429 11.0485 11.0485 11.1715 11.1715 11.1827 11.1827 11.2237 11.2238 11.2255 11.2255 11.3438 11.3438 11.3503 11.3503 11.3659 11.3660 11.3662 11.3662 11.5844 11.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2710 ( 12859 PWs) bands (ev): -39.2416 -39.2416 -39.2279 -39.2279 -39.2272 -39.2272 -39.2272 -39.2272 -39.2206 -39.2206 -39.2206 -39.2206 -38.5924 -38.5924 -38.5910 -38.5910 -38.5255 -38.5255 -38.5244 -38.5244 -18.2516 -18.2516 -18.2413 -18.2413 -18.2333 -18.2333 -18.2272 -18.2272 -18.2209 -18.2209 -18.1915 -18.1915 -17.8790 -17.8790 -17.8728 -17.8728 -17.8149 -17.8149 -17.7531 -17.7531 -17.7471 -17.7471 -17.7348 -17.7348 -17.7264 -17.7264 -17.7082 -17.7082 -17.6982 -17.6982 -17.6886 -17.6886 -17.6786 -17.6786 -17.6707 -17.6707 -17.6677 -17.6677 -17.6381 -17.6381 -17.5467 -17.5467 -17.5213 -17.5213 -17.2737 -17.2737 -17.2547 -17.2547 -17.1672 -17.1672 -17.1596 -17.1596 -17.1069 -17.1069 -17.1012 -17.1012 -16.9816 -16.9816 -16.9788 -16.9788 1.1914 1.1914 2.7026 2.7026 2.7079 2.7079 2.9540 2.9540 3.4589 3.4589 3.4630 3.4630 6.3262 6.3262 6.6166 6.6166 6.6216 6.6216 7.1197 7.1197 7.4035 7.4035 7.5377 7.5377 7.5443 7.5443 8.1379 8.1379 8.2211 8.2211 8.2353 8.2353 8.4456 8.4456 8.4560 8.4560 8.8936 8.8936 8.9432 8.9432 8.9586 8.9586 9.0872 9.0872 9.0906 9.0906 9.2648 9.2648 9.5512 9.5512 9.8764 9.8764 10.3964 10.3964 10.4312 10.4312 10.6052 10.6052 10.6139 10.6139 10.8971 10.8971 10.9006 10.9006 11.1057 11.1057 11.1168 11.1168 11.1888 11.1888 11.1951 11.1951 11.3425 11.3426 11.3511 11.3511 11.4386 11.4386 11.4409 11.4410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5420 ( 12847 PWs) bands (ev): -39.2374 -39.2374 -39.2321 -39.2321 -39.2252 -39.2252 -39.2252 -39.2252 -39.2227 -39.2227 -39.2227 -39.2227 -38.5718 -38.5718 -38.5706 -38.5706 -38.5463 -38.5463 -38.5451 -38.5451 -18.2499 -18.2499 -18.2459 -18.2459 -18.2300 -18.2300 -18.2253 -18.2253 -18.2156 -18.2156 -18.2021 -18.2021 -17.8707 -17.8707 -17.8707 -17.8707 -17.7649 -17.7649 -17.7503 -17.7503 -17.7472 -17.7472 -17.7360 -17.7360 -17.7323 -17.7323 -17.7160 -17.7160 -17.6909 -17.6909 -17.6772 -17.6772 -17.6710 -17.6710 -17.6542 -17.6542 -17.6164 -17.6164 -17.6087 -17.6087 -17.5667 -17.5667 -17.5453 -17.5453 -17.2188 -17.2188 -17.2058 -17.2058 -17.1493 -17.1493 -17.1426 -17.1426 -17.1251 -17.1251 -17.1192 -17.1192 -17.1046 -17.1046 -17.0985 -17.0985 1.6344 1.6344 2.2812 2.2812 2.9628 2.9628 2.9678 2.9678 3.2699 3.2699 3.2743 3.2743 6.5001 6.5001 6.5068 6.5068 6.7674 6.7674 6.8924 6.8924 6.8991 6.8991 7.4103 7.4103 7.7796 7.7796 7.8012 7.8012 8.3530 8.3530 8.3684 8.3684 8.5275 8.5275 8.5433 8.5433 8.5664 8.5664 8.8123 8.8123 9.5780 9.5780 9.5929 9.5929 9.5986 9.5986 9.6451 9.6451 9.6482 9.6482 9.7506 9.7506 10.3484 10.3484 10.3584 10.3584 10.3706 10.3706 10.3790 10.3790 10.9031 10.9031 10.9747 10.9747 11.1700 11.1700 11.1822 11.1822 11.3539 11.3539 11.3998 11.3998 11.4004 11.4004 11.4178 11.4178 11.6600 11.6600 11.6620 11.6621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 12825 PWs) bands (ev): -39.2424 -39.2424 -39.2286 -39.2286 -39.2282 -39.2282 -39.2256 -39.2256 -39.2203 -39.2203 -39.2201 -39.2201 -38.6000 -38.6000 -38.5990 -38.5990 -38.5174 -38.5174 -38.5166 -38.5166 -18.2483 -18.2483 -18.2458 -18.2458 -18.2329 -18.2329 -18.2266 -18.2266 -18.2253 -18.2253 -18.1834 -18.1834 -17.8777 -17.8777 -17.8594 -17.8594 -17.8444 -17.8444 -17.7683 -17.7683 -17.7598 -17.7598 -17.7382 -17.7382 -17.7339 -17.7339 -17.7207 -17.7207 -17.7157 -17.7157 -17.7042 -17.7042 -17.6825 -17.6825 -17.6645 -17.6645 -17.6529 -17.6529 -17.6347 -17.6347 -17.5439 -17.5439 -17.5173 -17.5173 -17.2844 -17.2844 -17.2675 -17.2675 -17.1733 -17.1733 -17.1690 -17.1690 -17.0984 -17.0984 -17.0956 -17.0956 -16.9293 -16.9293 -16.9277 -16.9277 1.2159 1.2159 2.3367 2.3367 2.5225 2.5225 3.4034 3.4034 3.4445 3.4445 3.5939 3.5939 6.3695 6.3695 6.7900 6.7900 6.9345 6.9345 6.9684 6.9684 7.1629 7.1629 7.3560 7.3560 7.8032 7.8032 7.8571 7.8571 8.0759 8.0759 8.0889 8.0889 8.3754 8.3754 8.7225 8.7225 8.7682 8.7682 8.7731 8.7731 8.7823 8.7823 9.0298 9.0298 9.3471 9.3471 9.5615 9.5615 9.7660 9.7660 9.8158 9.8158 9.9363 9.9363 10.1960 10.1960 10.5295 10.5295 10.5805 10.5805 10.6797 10.6797 10.7569 10.7569 11.1000 11.1000 11.1102 11.1102 11.1931 11.1931 11.3470 11.3470 11.4865 11.4865 11.6191 11.6192 11.6313 11.6314 11.8368 11.8370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2710 ( 12831 PWs) bands (ev): -39.2408 -39.2408 -39.2278 -39.2278 -39.2275 -39.2275 -39.2272 -39.2272 -39.2211 -39.2211 -39.2208 -39.2208 -38.5922 -38.5922 -38.5912 -38.5912 -38.5254 -38.5254 -38.5245 -38.5245 -18.2481 -18.2481 -18.2450 -18.2450 -18.2327 -18.2327 -18.2278 -18.2278 -18.2231 -18.2231 -18.1876 -18.1876 -17.8670 -17.8670 -17.8570 -17.8570 -17.8219 -17.8219 -17.7700 -17.7700 -17.7596 -17.7596 -17.7380 -17.7380 -17.7330 -17.7330 -17.7110 -17.7110 -17.7009 -17.7009 -17.6926 -17.6926 -17.6712 -17.6712 -17.6638 -17.6638 -17.6559 -17.6559 -17.6341 -17.6341 -17.5484 -17.5484 -17.5220 -17.5220 -17.2716 -17.2716 -17.2561 -17.2561 -17.1664 -17.1664 -17.1622 -17.1622 -17.1056 -17.1056 -17.1027 -17.1027 -16.9813 -16.9813 -16.9791 -16.9791 1.3689 1.3689 2.4525 2.4525 2.6197 2.6197 3.0978 3.0978 3.4018 3.4018 3.4886 3.4886 6.3633 6.3633 6.5228 6.5228 6.5812 6.5812 7.0530 7.0530 7.4110 7.4110 7.6337 7.6337 7.8324 7.8324 7.8787 7.8787 8.1252 8.1252 8.1570 8.1570 8.4138 8.4138 8.5534 8.5534 8.6961 8.6961 8.9022 8.9022 9.0107 9.0107 9.1812 9.1812 9.3701 9.3701 9.5424 9.5424 9.6664 9.6664 9.9158 9.9158 10.1736 10.1736 10.3355 10.3355 10.5132 10.5132 10.5438 10.5438 10.5985 10.5985 10.7162 10.7162 11.0604 11.0604 11.1583 11.1583 11.1675 11.1675 11.1919 11.1919 11.3101 11.3101 11.5912 11.5912 11.6050 11.6051 11.6866 11.6867 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 0.0995 0.0995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5420 ( 12807 PWs) bands (ev): -39.2366 -39.2366 -39.2314 -39.2314 -39.2258 -39.2258 -39.2254 -39.2254 -39.2232 -39.2232 -39.2229 -39.2229 -38.5717 -38.5717 -38.5707 -38.5707 -38.5461 -38.5461 -38.5453 -38.5453 -18.2465 -18.2465 -18.2442 -18.2442 -18.2341 -18.2341 -18.2312 -18.2312 -18.2124 -18.2124 -18.1986 -18.1986 -17.8568 -17.8568 -17.8555 -17.8555 -17.7878 -17.7878 -17.7725 -17.7725 -17.7560 -17.7560 -17.7399 -17.7399 -17.7220 -17.7220 -17.7001 -17.7001 -17.6860 -17.6860 -17.6791 -17.6791 -17.6725 -17.6725 -17.6628 -17.6628 -17.6153 -17.6153 -17.6026 -17.6026 -17.5656 -17.5656 -17.5441 -17.5441 -17.2176 -17.2176 -17.2071 -17.2071 -17.1483 -17.1483 -17.1447 -17.1447 -17.1241 -17.1241 -17.1212 -17.1212 -17.1036 -17.1036 -17.0988 -17.0988 1.8024 1.8024 2.4304 2.4304 2.7683 2.7683 2.9003 2.9003 3.1780 3.1780 3.2121 3.2121 6.3170 6.3170 6.4140 6.4140 6.6073 6.6073 6.7540 6.7540 7.5311 7.5311 7.6084 7.6084 7.7900 7.7900 8.0251 8.0251 8.0825 8.0825 8.2468 8.2468 8.4480 8.4480 8.5819 8.5819 8.9086 8.9086 8.9574 8.9574 9.3943 9.3943 9.4096 9.4096 9.6115 9.6115 9.6344 9.6344 9.7215 9.7215 9.7862 9.7862 10.1489 10.1489 10.2262 10.2262 10.2878 10.2878 10.4209 10.4209 10.8580 10.8580 10.9964 10.9965 11.1080 11.1080 11.2082 11.2082 11.2619 11.2619 11.3622 11.3622 11.3993 11.3993 11.5200 11.5200 11.5772 11.5772 11.7009 11.7011 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 0.4041 0.4041 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12858 PWs) bands (ev): -39.2415 -39.2415 -39.2294 -39.2294 -39.2284 -39.2284 -39.2249 -39.2249 -39.2208 -39.2208 -39.2203 -39.2203 -38.5997 -38.5997 -38.5992 -38.5992 -38.5172 -38.5172 -38.5168 -38.5168 -18.2501 -18.2501 -18.2429 -18.2429 -18.2356 -18.2356 -18.2299 -18.2299 -18.2221 -18.2221 -18.1808 -18.1808 -17.8616 -17.8616 -17.8534 -17.8534 -17.8298 -17.8298 -17.7967 -17.7967 -17.7665 -17.7665 -17.7616 -17.7616 -17.7283 -17.7283 -17.7251 -17.7251 -17.7128 -17.7128 -17.7085 -17.7085 -17.6802 -17.6802 -17.6603 -17.6603 -17.6372 -17.6372 -17.6306 -17.6306 -17.5465 -17.5465 -17.5196 -17.5196 -17.2806 -17.2806 -17.2705 -17.2705 -17.1730 -17.1730 -17.1715 -17.1715 -17.0976 -17.0976 -17.0965 -17.0965 -16.9290 -16.9290 -16.9280 -16.9280 1.5812 1.5812 1.8840 1.8840 2.4545 2.4545 3.3915 3.3915 3.5487 3.5487 3.6487 3.6487 6.6077 6.6077 6.8100 6.8100 6.8883 6.8883 6.9625 6.9625 7.0274 7.0274 7.1772 7.1772 7.6932 7.6932 7.7590 7.7590 7.8842 7.8842 7.9561 7.9561 8.2428 8.2428 8.7385 8.7385 8.9538 8.9538 8.9748 8.9748 8.9811 8.9811 9.3673 9.3673 9.5326 9.5326 9.6787 9.6787 9.8014 9.8014 9.8158 9.8158 10.0185 10.0185 10.1211 10.1211 10.1217 10.1217 10.3638 10.3638 10.4538 10.4538 10.6762 10.6762 10.9215 10.9215 11.2145 11.2145 11.4472 11.4472 11.5901 11.5902 11.6132 11.6132 11.6395 11.6395 11.7214 11.7215 11.7338 11.7338 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 0.9999 0.9999 0.8395 0.8395 0.8331 0.8331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2710 ( 12830 PWs) bands (ev): -39.2399 -39.2399 -39.2286 -39.2286 -39.2276 -39.2276 -39.2264 -39.2264 -39.2217 -39.2217 -39.2210 -39.2210 -38.5919 -38.5919 -38.5915 -38.5915 -38.5251 -38.5251 -38.5248 -38.5248 -18.2489 -18.2489 -18.2420 -18.2420 -18.2369 -18.2369 -18.2290 -18.2290 -18.2212 -18.2212 -18.1851 -18.1851 -17.8465 -17.8465 -17.8368 -17.8368 -17.8257 -17.8257 -17.7995 -17.7995 -17.7658 -17.7658 -17.7593 -17.7593 -17.7284 -17.7284 -17.7139 -17.7139 -17.7007 -17.7007 -17.6965 -17.6965 -17.6707 -17.6707 -17.6582 -17.6582 -17.6404 -17.6404 -17.6311 -17.6311 -17.5492 -17.5492 -17.5240 -17.5240 -17.2683 -17.2683 -17.2591 -17.2591 -17.1659 -17.1659 -17.1645 -17.1645 -17.1048 -17.1048 -17.1037 -17.1037 -16.9809 -16.9809 -16.9796 -16.9796 1.7273 1.7273 2.0179 2.0179 2.5552 2.5552 3.3508 3.3508 3.3602 3.3602 3.3727 3.3727 6.2622 6.2622 6.4852 6.4852 6.8633 6.8633 6.9309 6.9309 7.2783 7.2783 7.7363 7.7363 7.8140 7.8140 7.8760 7.8760 7.9885 7.9885 8.1130 8.1130 8.1933 8.1933 8.6947 8.6947 8.7032 8.7032 9.0367 9.0367 9.2071 9.2071 9.3651 9.3651 9.4208 9.4208 9.7743 9.7743 9.7981 9.7981 9.8794 9.8794 9.9828 9.9828 10.1059 10.1059 10.3247 10.3247 10.3863 10.3863 10.4064 10.4064 10.6840 10.6840 10.9732 10.9732 11.1544 11.1544 11.1619 11.1619 11.4226 11.4226 11.4969 11.4969 11.5964 11.5964 11.7882 11.7882 11.8497 11.8503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9410 0.9410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5420 ( 12832 PWs) bands (ev): -39.2357 -39.2357 -39.2306 -39.2306 -39.2264 -39.2264 -39.2256 -39.2256 -39.2238 -39.2238 -39.2231 -39.2231 -38.5714 -38.5714 -38.5710 -38.5710 -38.5459 -38.5459 -38.5455 -38.5455 -18.2454 -18.2454 -18.2408 -18.2408 -18.2387 -18.2387 -18.2332 -18.2332 -18.2109 -18.2109 -18.1966 -18.1966 -17.8311 -17.8311 -17.8291 -17.8291 -17.8090 -17.8090 -17.8034 -17.8034 -17.7612 -17.7612 -17.7583 -17.7583 -17.7106 -17.7106 -17.6961 -17.6961 -17.6839 -17.6839 -17.6802 -17.6802 -17.6733 -17.6733 -17.6626 -17.6626 -17.6139 -17.6139 -17.5984 -17.5984 -17.5638 -17.5638 -17.5442 -17.5442 -17.2156 -17.2156 -17.2094 -17.2094 -17.1479 -17.1479 -17.1463 -17.1463 -17.1238 -17.1238 -17.1225 -17.1225 -17.1022 -17.1022 -17.0996 -17.0996 2.1416 2.1416 2.3883 2.3883 2.7445 2.7445 2.7868 2.7868 2.9568 2.9568 3.1628 3.1628 6.1708 6.1708 6.4394 6.4394 6.6791 6.6791 6.7590 6.7590 7.2674 7.2674 7.6653 7.6653 8.0938 8.0938 8.1479 8.1479 8.1965 8.1965 8.3668 8.3668 8.5349 8.5349 8.5528 8.5528 8.7745 8.7745 9.1470 9.1470 9.4022 9.4022 9.4036 9.4036 9.4675 9.4675 9.6046 9.6046 9.6797 9.6797 9.7674 9.7674 10.0676 10.0676 10.0824 10.0824 10.3721 10.3721 10.4382 10.4382 10.6364 10.6364 10.6810 10.6810 11.0639 11.0639 11.1793 11.1793 11.2352 11.2352 11.3254 11.3254 11.5160 11.5160 11.6232 11.6232 11.6916 11.6916 11.9210 11.9213 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 0.9963 0.9963 0.9890 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 12871 PWs) bands (ev): -39.2415 -39.2415 -39.2291 -39.2291 -39.2286 -39.2286 -39.2249 -39.2249 -39.2207 -39.2207 -39.2204 -39.2204 -38.5997 -38.5997 -38.5992 -38.5992 -38.5172 -38.5172 -38.5168 -38.5168 -18.2505 -18.2505 -18.2436 -18.2436 -18.2340 -18.2340 -18.2294 -18.2294 -18.2232 -18.2232 -18.1808 -18.1808 -17.8642 -17.8642 -17.8501 -17.8501 -17.8342 -17.8342 -17.7887 -17.7887 -17.7641 -17.7641 -17.7543 -17.7543 -17.7454 -17.7454 -17.7263 -17.7263 -17.7169 -17.7169 -17.7026 -17.7026 -17.6809 -17.6809 -17.6541 -17.6541 -17.6408 -17.6408 -17.6308 -17.6308 -17.5428 -17.5428 -17.5224 -17.5224 -17.2801 -17.2801 -17.2713 -17.2713 -17.1725 -17.1725 -17.1718 -17.1718 -17.0974 -17.0974 -17.0967 -17.0967 -16.9289 -16.9289 -16.9281 -16.9281 1.5333 1.5333 2.0249 2.0249 2.3405 2.3405 3.3383 3.3383 3.6130 3.6130 3.6658 3.6658 6.6998 6.6998 6.8133 6.8133 6.8769 6.8769 6.9715 6.9715 7.0101 7.0101 7.2832 7.2832 7.3413 7.3413 7.5374 7.5374 7.8502 7.8502 8.3376 8.3376 8.4380 8.4380 8.6078 8.6078 8.9806 8.9806 8.9910 8.9910 9.1653 9.1653 9.2363 9.2363 9.5380 9.5380 9.5422 9.5422 9.6272 9.6272 9.8003 9.8003 10.0224 10.0224 10.1217 10.1217 10.3384 10.3384 10.4622 10.4622 10.4996 10.4996 10.8411 10.8411 10.8936 10.8936 10.9460 10.9460 11.1533 11.1533 11.2739 11.2739 11.6147 11.6147 11.7030 11.7030 11.8413 11.8413 11.9344 11.9344 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 0.9999 0.9999 0.8340 0.8340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2710 ( 12850 PWs) bands (ev): -39.2399 -39.2399 -39.2283 -39.2283 -39.2278 -39.2278 -39.2265 -39.2265 -39.2215 -39.2215 -39.2212 -39.2212 -38.5919 -38.5919 -38.5915 -38.5915 -38.5251 -38.5251 -38.5248 -38.5248 -18.2493 -18.2493 -18.2430 -18.2430 -18.2353 -18.2353 -18.2281 -18.2281 -18.2222 -18.2222 -18.1852 -18.1852 -17.8501 -17.8501 -17.8346 -17.8346 -17.8279 -17.8279 -17.7899 -17.7899 -17.7653 -17.7653 -17.7595 -17.7595 -17.7327 -17.7327 -17.7173 -17.7173 -17.7083 -17.7083 -17.6906 -17.6906 -17.6725 -17.6725 -17.6497 -17.6497 -17.6435 -17.6435 -17.6321 -17.6321 -17.5460 -17.5460 -17.5267 -17.5267 -17.2678 -17.2678 -17.2597 -17.2597 -17.1655 -17.1655 -17.1647 -17.1647 -17.1047 -17.1047 -17.1039 -17.1039 -16.9808 -16.9808 -16.9796 -16.9796 1.6798 1.6798 2.1563 2.1563 2.4485 2.4485 3.2465 3.2465 3.3660 3.3660 3.4882 3.4882 6.3596 6.3596 6.4578 6.4578 6.8521 6.8521 6.9057 6.9057 7.2443 7.2443 7.6262 7.6262 7.7524 7.7524 7.7917 7.7917 7.9349 7.9349 8.2133 8.2133 8.4653 8.4653 8.5964 8.5964 8.9241 8.9241 9.0527 9.0527 9.1757 9.1757 9.2506 9.2506 9.3882 9.3882 9.5834 9.5834 9.8036 9.8036 9.9677 9.9677 10.0440 10.0440 10.2250 10.2250 10.3064 10.3064 10.3748 10.3748 10.4081 10.4081 10.8207 10.8207 10.8888 10.8888 10.9934 10.9934 11.1323 11.1323 11.1679 11.1679 11.6220 11.6220 11.7189 11.7190 11.7233 11.7234 11.8463 11.8464 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 0.9993 0.9993 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5420 ( 12826 PWs) bands (ev): -39.2358 -39.2358 -39.2306 -39.2306 -39.2262 -39.2262 -39.2258 -39.2258 -39.2236 -39.2236 -39.2232 -39.2232 -38.5714 -38.5714 -38.5710 -38.5710 -38.5459 -38.5459 -38.5455 -38.5455 -18.2458 -18.2458 -18.2424 -18.2424 -18.2369 -18.2369 -18.2327 -18.2327 -18.2112 -18.2112 -18.1967 -18.1967 -17.8357 -17.8357 -17.8333 -17.8333 -17.8008 -17.8008 -17.7924 -17.7924 -17.7657 -17.7657 -17.7636 -17.7636 -17.7104 -17.7104 -17.6965 -17.6965 -17.6884 -17.6884 -17.6785 -17.6785 -17.6740 -17.6740 -17.6635 -17.6635 -17.6081 -17.6081 -17.5986 -17.5986 -17.5626 -17.5626 -17.5470 -17.5470 -17.2154 -17.2154 -17.2097 -17.2097 -17.1476 -17.1476 -17.1465 -17.1465 -17.1234 -17.1234 -17.1229 -17.1229 -17.1021 -17.1021 -17.0997 -17.0997 2.0939 2.0939 2.5233 2.5233 2.6708 2.6708 2.7623 2.7623 3.0319 3.0319 3.0866 3.0866 6.2503 6.2503 6.5004 6.5004 6.6521 6.6521 6.7852 6.7852 7.1225 7.1225 7.4941 7.4941 8.0485 8.0485 8.1490 8.1490 8.2024 8.2024 8.4296 8.4296 8.6244 8.6244 8.7773 8.7773 8.8668 8.8668 9.1126 9.1126 9.2044 9.2044 9.3657 9.3657 9.4663 9.4663 9.6161 9.6161 9.7598 9.7598 9.7910 9.7910 10.0226 10.0226 10.1990 10.1990 10.2717 10.2717 10.3953 10.3953 10.4707 10.4707 10.8012 10.8012 11.0881 11.0881 11.0943 11.0943 11.2448 11.2448 11.2984 11.2985 11.5815 11.5815 11.6528 11.6528 11.7176 11.7176 11.8289 11.8290 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 0.9999 0.9999 0.0168 0.0168 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1436 ev ! total energy = -1047.51302498 Ry Harris-Foulkes estimate = -1047.51302498 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -373.13012250 Ry hartree contribution = 226.77038781 Ry xc contribution = -213.05363875 Ry ewald contribution = -688.09911731 Ry smearing contrib. (-TS) = -0.00053423 Ry convergence has been achieved in 17 iterations Writing output data file Sc5Si3.save init_run : 6.46s CPU 6.78s WALL ( 1 calls) electrons : 304.86s CPU 309.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.77s CPU 5.96s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 269.40s CPU 271.25s WALL ( 17 calls) sum_band : 31.08s CPU 32.33s WALL ( 17 calls) v_of_rho : 0.28s CPU 0.26s WALL ( 18 calls) v_h : 0.03s CPU 0.03s WALL ( 18 calls) v_xc : 0.25s CPU 0.24s WALL ( 18 calls) newd : 3.98s CPU 5.27s WALL ( 18 calls) mix_rho : 0.14s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.34s WALL ( 420 calls) cegterg : 262.03s CPU 263.76s WALL ( 204 calls) Called by sum_band: sum_band:bec : 4.06s CPU 4.04s WALL ( 204 calls) addusdens : 1.36s CPU 2.39s WALL ( 17 calls) Called by *egterg: h_psi : 141.25s CPU 142.66s WALL ( 1251 calls) s_psi : 19.08s CPU 19.21s WALL ( 1251 calls) g_psi : 0.08s CPU 0.15s WALL ( 1035 calls) cdiaghg : 82.90s CPU 83.13s WALL ( 1239 calls) cegterg:over : 9.86s CPU 9.89s WALL ( 1035 calls) cegterg:upda : 6.42s CPU 6.40s WALL ( 1035 calls) cegterg:last : 3.32s CPU 3.30s WALL ( 242 calls) cdiaghg:chol : 3.14s CPU 3.16s WALL ( 1239 calls) cdiaghg:inve : 2.72s CPU 2.68s WALL ( 1239 calls) cdiaghg:para : 5.75s CPU 5.88s WALL ( 2478 calls) Called by h_psi: h_psi:vloc : 112.63s CPU 114.09s WALL ( 1251 calls) h_psi:vnl : 28.39s CPU 28.35s WALL ( 1251 calls) add_vuspsi : 14.23s CPU 14.18s WALL ( 1251 calls) General routines calbec : 18.89s CPU 18.90s WALL ( 1455 calls) fft : 0.64s CPU 0.69s WALL ( 542 calls) ffts : 0.11s CPU 0.09s WALL ( 140 calls) fftw : 128.18s CPU 129.93s WALL ( 446160 calls) interpolate : 0.24s CPU 0.24s WALL ( 140 calls) Parallel routines fft_scatter : 93.44s CPU 94.29s WALL ( 446842 calls) PWSCF : 5m20.29s CPU 5m28.43s WALL This run was terminated on: 9:49:47 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=