Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:14 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 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 85 43 11 3965 1423 201 Max 86 44 12 3969 1441 208 Sum 6121 3103 847 285623 103195 14769 bravais-lattice index = 14 lattice parameter (alat) = 14.8551 a.u. unit-cell volume = 2098.9802 (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)= 14.855136 celldm(2)= 1.000000 celldm(3)= 0.739346 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 0.739346 ) 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 1.352546 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 ) ( 0.3696731 ) 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 0.2705093), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5410186), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2705093), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5410186), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2705093), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5410186), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2705093), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5410186), 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: 285623 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 103195 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 362, 160) NL pseudopotentials 1.50 Mb ( 181, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3967) G-vector shells 0.01 Mb ( 1828) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.54 Mb ( 362, 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 9.5 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 4.5 total cpu time spent up to now is 37.8 secs total energy = -1047.86150509 Ry Harris-Foulkes estimate = -1048.44251162 Ry estimated scf accuracy < 0.78491492 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 6.2 total cpu time spent up to now is 61.6 secs total energy = -1046.90233663 Ry Harris-Foulkes estimate = -1049.44926463 Ry estimated scf accuracy < 10.54836265 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 7.2 total cpu time spent up to now is 86.4 secs total energy = -1048.21788937 Ry Harris-Foulkes estimate = -1048.34164683 Ry estimated scf accuracy < 0.51772116 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 1.5 total cpu time spent up to now is 97.3 secs total energy = -1048.27125853 Ry Harris-Foulkes estimate = -1048.27903746 Ry estimated scf accuracy < 0.02208230 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 9.2 total cpu time spent up to now is 125.7 secs total energy = -1048.28600085 Ry Harris-Foulkes estimate = -1048.29606854 Ry estimated scf accuracy < 0.03313554 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.7 total cpu time spent up to now is 139.4 secs total energy = -1048.28618421 Ry Harris-Foulkes estimate = -1048.28854493 Ry estimated scf accuracy < 0.00582736 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-06, avg # of iterations = 8.8 total cpu time spent up to now is 167.3 secs total energy = -1048.28961991 Ry Harris-Foulkes estimate = -1048.29222298 Ry estimated scf accuracy < 0.01461800 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-06, avg # of iterations = 1.2 total cpu time spent up to now is 177.7 secs total energy = -1048.28841247 Ry Harris-Foulkes estimate = -1048.28996829 Ry estimated scf accuracy < 0.00526789 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 6.6 total cpu time spent up to now is 197.7 secs total energy = -1048.28992901 Ry Harris-Foulkes estimate = -1048.29010532 Ry estimated scf accuracy < 0.00058874 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-07, avg # of iterations = 4.6 total cpu time spent up to now is 211.8 secs total energy = -1048.28994634 Ry Harris-Foulkes estimate = -1048.28999255 Ry estimated scf accuracy < 0.00015545 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 5.8 total cpu time spent up to now is 229.1 secs total energy = -1048.28999765 Ry Harris-Foulkes estimate = -1048.28999915 Ry estimated scf accuracy < 0.00000524 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 6.3 total cpu time spent up to now is 249.4 secs total energy = -1048.28999895 Ry Harris-Foulkes estimate = -1048.28999971 Ry estimated scf accuracy < 0.00000153 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 5.0 total cpu time spent up to now is 267.7 secs total energy = -1048.28999956 Ry Harris-Foulkes estimate = -1048.28999955 Ry estimated scf accuracy < 0.00000053 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 1.6 total cpu time spent up to now is 278.0 secs total energy = -1048.28999945 Ry Harris-Foulkes estimate = -1048.28999958 Ry estimated scf accuracy < 0.00000061 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 1.0 total cpu time spent up to now is 288.2 secs total energy = -1048.28999942 Ry Harris-Foulkes estimate = -1048.28999947 Ry estimated scf accuracy < 0.00000020 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 6.1 total cpu time spent up to now is 305.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12853 PWs) bands (ev): -39.2342 -39.2342 -39.2181 -39.2181 -39.2181 -39.2181 -39.2150 -39.2150 -39.2102 -39.2102 -39.2102 -39.2102 -39.1080 -39.1080 -39.1054 -39.1054 -39.0301 -39.0301 -39.0298 -39.0298 -18.2383 -18.2383 -18.2333 -18.2333 -18.2170 -18.2170 -18.2092 -18.2092 -18.2063 -18.2063 -18.2044 -18.2044 -18.1884 -18.1884 -18.1739 -18.1739 -18.0666 -18.0666 -18.0121 -18.0121 -17.7478 -17.7478 -17.7358 -17.7358 -17.7316 -17.7316 -17.7262 -17.7262 -17.7182 -17.7182 -17.7180 -17.7180 -17.6991 -17.6991 -17.6949 -17.6949 -17.6712 -17.6712 -17.6703 -17.6703 -17.6667 -17.6667 -17.6510 -17.6510 -17.6403 -17.6403 -17.6329 -17.6329 -17.5702 -17.5702 -17.5398 -17.5398 -17.5130 -17.5130 -17.5109 -17.5109 -17.3516 -17.3516 -17.3512 -17.3512 0.9483 0.9483 2.5319 2.5319 2.5338 2.5338 3.3701 3.3701 3.3714 3.3714 3.5045 3.5045 5.7414 5.7414 6.2992 6.2992 6.9677 6.9677 6.9692 6.9692 7.1620 7.1620 7.4912 7.4912 7.4942 7.4942 7.5648 7.5648 7.5744 7.5744 8.3902 8.3902 8.4026 8.4026 8.8225 8.8225 8.8746 8.8746 8.8775 8.8775 9.0153 9.0153 9.2277 9.2277 9.2439 9.2439 9.4460 9.4460 9.6932 9.6932 9.7871 9.7871 9.8179 9.8179 9.8255 9.8255 9.8402 9.8402 10.3984 10.3984 10.4020 10.4020 10.6846 10.6846 11.1050 11.1050 11.1527 11.1527 11.1580 11.1580 11.4102 11.4102 11.5699 11.5699 11.5804 11.5804 11.7872 11.7873 11.7889 11.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2705 ( 12901 PWs) bands (ev): -39.2322 -39.2322 -39.2174 -39.2174 -39.2174 -39.2174 -39.2167 -39.2167 -39.2110 -39.2110 -39.2110 -39.2110 -39.1006 -39.1006 -39.0984 -39.0984 -39.0374 -39.0374 -39.0373 -39.0373 -18.2232 -18.2232 -18.2174 -18.2174 -18.2093 -18.2093 -18.2081 -18.2081 -18.2079 -18.2079 -18.1832 -18.1832 -18.1768 -18.1768 -18.1761 -18.1761 -18.0668 -18.0668 -18.0181 -18.0181 -17.7522 -17.7522 -17.7383 -17.7383 -17.7303 -17.7303 -17.7221 -17.7221 -17.7211 -17.7211 -17.7036 -17.7036 -17.6939 -17.6939 -17.6844 -17.6844 -17.6705 -17.6705 -17.6666 -17.6666 -17.6595 -17.6595 -17.6510 -17.6510 -17.6492 -17.6492 -17.6302 -17.6302 -17.5662 -17.5662 -17.5393 -17.5393 -17.5195 -17.5195 -17.5160 -17.5160 -17.4003 -17.4003 -17.3992 -17.3992 1.1145 1.1145 2.6260 2.6260 2.6276 2.6276 3.0836 3.0836 3.3304 3.3304 3.3316 3.3316 5.9323 5.9323 6.5771 6.5771 6.5820 6.5820 6.7689 6.7689 7.2728 7.2728 7.2735 7.2735 7.3233 7.3233 8.1311 8.1311 8.1329 8.1329 8.1624 8.1624 8.3907 8.3907 8.4019 8.4019 8.9685 8.9685 8.9727 8.9727 8.9853 8.9853 9.1644 9.1644 9.1794 9.1794 9.3408 9.3408 9.5679 9.5679 9.8672 9.8672 9.8752 9.8752 9.8966 9.8966 10.2733 10.2733 10.3210 10.3210 10.3226 10.3226 10.8209 10.8209 10.9036 10.9036 11.2253 11.2253 11.2314 11.2314 11.2328 11.2328 11.5176 11.5176 11.5276 11.5276 11.8920 11.8920 11.8928 11.8928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5410 ( 12913 PWs) bands (ev): -39.2273 -39.2273 -39.2214 -39.2214 -39.2154 -39.2154 -39.2154 -39.2154 -39.2129 -39.2129 -39.2129 -39.2129 -39.0812 -39.0812 -39.0798 -39.0798 -39.0570 -39.0570 -39.0565 -39.0565 -18.2164 -18.2164 -18.2125 -18.2125 -18.2117 -18.2117 -18.2045 -18.2045 -18.1992 -18.1992 -18.1858 -18.1858 -18.1226 -18.1226 -18.1033 -18.1033 -18.0776 -18.0776 -18.0433 -18.0433 -17.7464 -17.7464 -17.7314 -17.7314 -17.7274 -17.7274 -17.7243 -17.7243 -17.7226 -17.7226 -17.7001 -17.7001 -17.6741 -17.6741 -17.6710 -17.6710 -17.6689 -17.6689 -17.6663 -17.6663 -17.6586 -17.6586 -17.6542 -17.6542 -17.6184 -17.6184 -17.5995 -17.5995 -17.5545 -17.5545 -17.5392 -17.5392 -17.5327 -17.5327 -17.5265 -17.5265 -17.5148 -17.5148 -17.5082 -17.5082 1.5898 1.5898 2.3003 2.3003 2.8735 2.8735 2.8743 2.8743 3.1592 3.1592 3.1597 3.1597 6.4444 6.4444 6.4511 6.4511 6.4669 6.4669 6.7799 6.7799 6.7849 6.7849 7.2516 7.2516 7.6744 7.6744 7.7521 7.7521 8.4797 8.4797 8.4884 8.4884 8.5252 8.5252 8.5543 8.5543 8.5577 8.5577 8.7833 8.7833 9.1689 9.1689 9.1690 9.1690 9.1781 9.1781 9.1853 9.1853 9.6032 9.6032 9.7731 9.7731 9.9812 9.9812 9.9891 9.9891 10.1334 10.1334 10.1399 10.1399 10.9004 10.9004 11.0047 11.0047 11.0592 11.0594 11.2760 11.2760 11.2819 11.2819 11.2845 11.2845 11.3725 11.3725 11.3805 11.3805 12.1373 12.1373 12.1392 12.1393 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 0.9998 0.9998 0.0997 0.0997 0.0643 0.0643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12895 PWs) bands (ev): -39.2329 -39.2329 -39.2192 -39.2192 -39.2181 -39.2181 -39.2150 -39.2150 -39.2106 -39.2106 -39.2102 -39.2102 -39.1076 -39.1076 -39.1056 -39.1056 -39.0300 -39.0300 -39.0298 -39.0298 -18.2388 -18.2388 -18.2365 -18.2365 -18.2142 -18.2142 -18.2128 -18.2128 -18.2079 -18.2079 -18.2026 -18.2026 -18.1937 -18.1937 -18.1635 -18.1635 -18.0604 -18.0604 -18.0192 -18.0192 -17.7546 -17.7546 -17.7421 -17.7421 -17.7357 -17.7357 -17.7236 -17.7236 -17.7155 -17.7155 -17.7086 -17.7086 -17.7011 -17.7011 -17.6910 -17.6910 -17.6752 -17.6752 -17.6726 -17.6726 -17.6555 -17.6555 -17.6463 -17.6463 -17.6395 -17.6395 -17.6358 -17.6358 -17.5665 -17.5665 -17.5490 -17.5490 -17.5136 -17.5136 -17.5121 -17.5121 -17.3516 -17.3516 -17.3514 -17.3514 1.1233 1.1233 2.2476 2.2476 2.4475 2.4475 3.2865 3.2865 3.4070 3.4070 3.5962 3.5962 5.9626 5.9626 6.3906 6.3906 6.7108 6.7108 7.0380 7.0380 7.2771 7.2771 7.5881 7.5881 7.6217 7.6217 7.6805 7.6805 7.8163 7.8163 8.1660 8.1660 8.3770 8.3770 8.4985 8.4985 8.6682 8.6682 8.8807 8.8807 8.8994 8.8994 8.9824 8.9824 9.1004 9.1004 9.4179 9.4179 9.8080 9.8080 9.9129 9.9129 9.9272 9.9272 10.0396 10.0396 10.0774 10.0774 10.2799 10.2799 10.4695 10.4695 10.6087 10.6087 11.0697 11.0697 11.2496 11.2496 11.2809 11.2809 11.4154 11.4154 11.5372 11.5372 11.6543 11.6543 11.8034 11.8034 11.9217 11.9217 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 0.9910 0.9910 0.8722 0.8722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2705 ( 12912 PWs) bands (ev): -39.2311 -39.2311 -39.2183 -39.2183 -39.2174 -39.2174 -39.2166 -39.2166 -39.2113 -39.2113 -39.2110 -39.2110 -39.1003 -39.1003 -39.0985 -39.0985 -39.0374 -39.0374 -39.0373 -39.0373 -18.2245 -18.2245 -18.2214 -18.2214 -18.2118 -18.2118 -18.2071 -18.2071 -18.2020 -18.2020 -18.1866 -18.1866 -18.1798 -18.1798 -18.1672 -18.1672 -18.0615 -18.0615 -18.0247 -18.0247 -17.7538 -17.7538 -17.7458 -17.7458 -17.7293 -17.7293 -17.7238 -17.7238 -17.7106 -17.7106 -17.7052 -17.7052 -17.6951 -17.6951 -17.6843 -17.6843 -17.6752 -17.6752 -17.6686 -17.6686 -17.6587 -17.6587 -17.6508 -17.6508 -17.6385 -17.6385 -17.6296 -17.6296 -17.5624 -17.5624 -17.5470 -17.5470 -17.5198 -17.5198 -17.5165 -17.5165 -17.4003 -17.4003 -17.3992 -17.3992 1.2850 1.2850 2.3623 2.3623 2.5393 2.5393 3.1709 3.1709 3.2512 3.2512 3.3630 3.3630 6.0633 6.0633 6.4852 6.4852 6.5370 6.5370 6.7172 6.7172 7.3882 7.3882 7.5914 7.5914 7.7282 7.7282 7.9715 7.9715 8.0430 8.0430 8.2164 8.2164 8.3593 8.3593 8.3973 8.3973 8.5479 8.5479 8.8038 8.8038 9.0324 9.0324 9.0405 9.0405 9.1417 9.1417 9.2434 9.2434 9.7666 9.7666 9.8087 9.8087 9.9428 9.9428 10.0878 10.0878 10.3782 10.3782 10.4377 10.4377 10.4781 10.4781 10.7773 10.7773 11.0690 11.0690 11.1064 11.1064 11.2378 11.2378 11.4026 11.4026 11.4516 11.4516 11.6521 11.6521 11.6841 11.6841 11.9230 11.9230 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 0.7606 0.7606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5410 ( 12899 PWs) bands (ev): -39.2265 -39.2265 -39.2210 -39.2210 -39.2160 -39.2160 -39.2155 -39.2155 -39.2132 -39.2132 -39.2132 -39.2132 -39.0810 -39.0810 -39.0799 -39.0799 -39.0569 -39.0569 -39.0566 -39.0566 -18.2168 -18.2168 -18.2146 -18.2146 -18.2106 -18.2106 -18.2060 -18.2060 -18.1968 -18.1968 -18.1805 -18.1805 -18.1210 -18.1210 -18.1067 -18.1067 -18.0743 -18.0743 -18.0483 -18.0483 -17.7478 -17.7478 -17.7425 -17.7425 -17.7249 -17.7249 -17.7190 -17.7190 -17.7084 -17.7084 -17.6987 -17.6987 -17.6831 -17.6831 -17.6792 -17.6792 -17.6733 -17.6733 -17.6658 -17.6658 -17.6598 -17.6598 -17.6538 -17.6538 -17.6130 -17.6130 -17.5973 -17.5973 -17.5510 -17.5510 -17.5429 -17.5429 -17.5330 -17.5330 -17.5274 -17.5274 -17.5120 -17.5120 -17.5075 -17.5075 1.7458 1.7458 2.4216 2.4216 2.6716 2.6716 2.8088 2.8088 3.0648 3.0648 3.0871 3.0871 6.2236 6.2236 6.3715 6.3715 6.5026 6.5026 6.6884 6.6884 7.3397 7.3397 7.5122 7.5122 7.6659 7.6659 8.0435 8.0435 8.0600 8.0600 8.2735 8.2735 8.4680 8.4680 8.5072 8.5072 8.7230 8.7230 8.8352 8.8352 9.0597 9.0597 9.0790 9.0790 9.2529 9.2529 9.2660 9.2660 9.7253 9.7253 9.8229 9.8229 10.0876 10.0876 10.1446 10.1446 10.2679 10.2679 10.2933 10.2933 11.0147 11.0147 11.0556 11.0556 11.0674 11.0674 11.1012 11.1012 11.2273 11.2273 11.3184 11.3184 11.4144 11.4144 11.4305 11.4305 11.8281 11.8281 12.0394 12.0395 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 0.7633 0.7633 0.0466 0.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12918 PWs) bands (ev): -39.2314 -39.2314 -39.2205 -39.2205 -39.2182 -39.2182 -39.2150 -39.2150 -39.2110 -39.2110 -39.2102 -39.2102 -39.1070 -39.1070 -39.1060 -39.1060 -39.0300 -39.0300 -39.0299 -39.0299 -18.2419 -18.2419 -18.2342 -18.2342 -18.2198 -18.2198 -18.2096 -18.2096 -18.2084 -18.2084 -18.2052 -18.2052 -18.1939 -18.1939 -18.1560 -18.1560 -18.0495 -18.0495 -18.0312 -18.0312 -17.7618 -17.7618 -17.7472 -17.7472 -17.7325 -17.7325 -17.7221 -17.7221 -17.7120 -17.7120 -17.7104 -17.7104 -17.6962 -17.6962 -17.6878 -17.6878 -17.6780 -17.6780 -17.6777 -17.6777 -17.6505 -17.6505 -17.6437 -17.6437 -17.6340 -17.6340 -17.6331 -17.6331 -17.5650 -17.5650 -17.5593 -17.5593 -17.5141 -17.5141 -17.5134 -17.5134 -17.3519 -17.3519 -17.3514 -17.3514 1.4777 1.4777 1.7896 1.7896 2.3778 2.3778 3.2141 3.2141 3.4092 3.4092 3.7100 3.7100 6.0784 6.0784 6.5559 6.5559 6.9552 6.9552 7.1128 7.1128 7.1196 7.1196 7.4333 7.4333 7.6074 7.6074 7.8028 7.8028 7.9198 7.9198 8.0523 8.0523 8.3420 8.3420 8.3437 8.3437 8.5266 8.5266 8.7538 8.7538 8.8803 8.8803 9.0280 9.0280 9.2659 9.2659 9.3834 9.3834 9.3954 9.3954 9.7159 9.7159 10.0966 10.0966 10.3473 10.3473 10.4045 10.4045 10.4459 10.4459 10.5805 10.5805 10.6847 10.6847 10.8070 10.8070 11.0666 11.0666 11.3249 11.3249 11.3924 11.3924 11.4810 11.4810 11.7675 11.7675 11.8993 11.8993 12.1108 12.1109 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 0.6245 0.6245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2705 ( 12914 PWs) bands (ev): -39.2298 -39.2298 -39.2194 -39.2194 -39.2174 -39.2174 -39.2165 -39.2165 -39.2116 -39.2116 -39.2111 -39.2111 -39.0997 -39.0997 -39.0989 -39.0989 -39.0374 -39.0374 -39.0373 -39.0373 -18.2272 -18.2272 -18.2206 -18.2206 -18.2139 -18.2139 -18.2084 -18.2084 -18.1973 -18.1973 -18.1868 -18.1868 -18.1837 -18.1837 -18.1607 -18.1607 -18.0520 -18.0520 -18.0355 -18.0355 -17.7596 -17.7596 -17.7450 -17.7450 -17.7318 -17.7318 -17.7177 -17.7177 -17.7084 -17.7084 -17.7040 -17.7040 -17.6939 -17.6939 -17.6865 -17.6865 -17.6816 -17.6816 -17.6739 -17.6739 -17.6580 -17.6580 -17.6441 -17.6441 -17.6361 -17.6361 -17.6224 -17.6224 -17.5609 -17.5609 -17.5545 -17.5545 -17.5202 -17.5202 -17.5169 -17.5169 -17.4002 -17.4002 -17.3991 -17.3991 1.6313 1.6313 1.9243 1.9243 2.4715 2.4715 3.1829 3.1829 3.2499 3.2499 3.3829 3.3829 6.0261 6.0261 6.5053 6.5053 6.7211 6.7211 6.8986 6.8986 7.3080 7.3080 7.5014 7.5014 7.8741 7.8741 8.1368 8.1368 8.1443 8.1443 8.1704 8.1704 8.3444 8.3444 8.3483 8.3483 8.3736 8.3736 8.5640 8.5640 8.9875 8.9875 9.0966 9.0966 9.1119 9.1119 9.1788 9.1788 9.6796 9.6796 9.8734 9.8734 10.0463 10.0463 10.4302 10.4302 10.4567 10.4568 10.6137 10.6137 10.6781 10.6781 10.7187 10.7187 10.8665 10.8665 11.0620 11.0620 11.1374 11.1374 11.4124 11.4124 11.5030 11.5030 11.5627 11.5627 11.9434 11.9434 12.0390 12.0392 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 0.9853 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5410 ( 12900 PWs) bands (ev): -39.2257 -39.2257 -39.2206 -39.2206 -39.2167 -39.2167 -39.2156 -39.2156 -39.2135 -39.2135 -39.2134 -39.2134 -39.0807 -39.0807 -39.0802 -39.0802 -39.0568 -39.0568 -39.0566 -39.0566 -18.2173 -18.2173 -18.2150 -18.2150 -18.2120 -18.2120 -18.2060 -18.2060 -18.1945 -18.1945 -18.1759 -18.1759 -18.1179 -18.1179 -18.1117 -18.1117 -18.0681 -18.0681 -18.0563 -18.0563 -17.7519 -17.7519 -17.7450 -17.7450 -17.7219 -17.7219 -17.7095 -17.7095 -17.7024 -17.7024 -17.6965 -17.6965 -17.6906 -17.6906 -17.6827 -17.6827 -17.6788 -17.6788 -17.6714 -17.6714 -17.6663 -17.6663 -17.6500 -17.6500 -17.6097 -17.6097 -17.5925 -17.5925 -17.5510 -17.5510 -17.5434 -17.5434 -17.5336 -17.5336 -17.5277 -17.5277 -17.5095 -17.5095 -17.5072 -17.5072 2.0685 2.0685 2.2936 2.2936 2.6769 2.6769 2.7110 2.7110 2.8627 2.8627 3.0264 3.0264 6.0829 6.0829 6.3585 6.3585 6.7784 6.7784 6.8057 6.8057 7.1011 7.1011 7.4582 7.4582 7.9895 7.9895 8.1113 8.1113 8.1665 8.1665 8.2844 8.2844 8.3570 8.3570 8.3675 8.3675 8.8563 8.8563 8.8880 8.8880 8.9397 8.9397 8.9749 8.9749 9.3075 9.3075 9.3446 9.3446 9.8781 9.8781 9.9418 9.9418 10.1337 10.1337 10.4130 10.4130 10.4463 10.4463 10.5583 10.5583 10.6302 10.6302 10.8020 10.8020 11.1197 11.1197 11.1265 11.1265 11.3304 11.3304 11.4221 11.4221 11.4824 11.4824 11.4996 11.4996 11.6076 11.6076 11.7659 11.7663 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 0.0982 0.0982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12949 PWs) bands (ev): -39.2314 -39.2314 -39.2199 -39.2199 -39.2188 -39.2188 -39.2150 -39.2150 -39.2108 -39.2108 -39.2103 -39.2103 -39.1070 -39.1070 -39.1060 -39.1060 -39.0300 -39.0300 -39.0299 -39.0299 -18.2406 -18.2406 -18.2358 -18.2358 -18.2203 -18.2203 -18.2094 -18.2094 -18.2074 -18.2074 -18.2034 -18.2034 -18.1971 -18.1971 -18.1550 -18.1550 -18.0498 -18.0498 -18.0311 -18.0311 -17.7619 -17.7619 -17.7453 -17.7453 -17.7341 -17.7341 -17.7220 -17.7220 -17.7191 -17.7191 -17.7057 -17.7057 -17.6941 -17.6941 -17.6881 -17.6881 -17.6793 -17.6793 -17.6731 -17.6731 -17.6518 -17.6518 -17.6444 -17.6444 -17.6398 -17.6398 -17.6289 -17.6289 -17.5642 -17.5642 -17.5597 -17.5597 -17.5141 -17.5141 -17.5135 -17.5135 -17.3518 -17.3518 -17.3515 -17.3515 1.4324 1.4324 1.9221 1.9221 2.2701 2.2701 3.1477 3.1477 3.5513 3.5513 3.6542 3.6542 6.3448 6.3448 6.5477 6.5477 6.5617 6.5617 6.9395 6.9395 7.2739 7.2739 7.4273 7.4273 7.6230 7.6230 7.8087 7.8087 7.9680 7.9680 8.1165 8.1165 8.3847 8.3847 8.4858 8.4858 8.5574 8.5574 8.6644 8.6644 8.8811 8.8811 8.9431 8.9431 9.1073 9.1073 9.4642 9.4642 9.5109 9.5109 9.8533 9.8533 10.0128 10.0128 10.1463 10.1463 10.3470 10.3471 10.5571 10.5571 10.5712 10.5712 10.7344 10.7344 10.7978 10.7978 11.1498 11.1498 11.3655 11.3655 11.3826 11.3826 11.4219 11.4219 11.7739 11.7739 11.8473 11.8473 12.0552 12.0553 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 0.9987 0.9987 0.0412 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2705 ( 12914 PWs) bands (ev): -39.2299 -39.2299 -39.2189 -39.2189 -39.2180 -39.2180 -39.2165 -39.2165 -39.2115 -39.2115 -39.2112 -39.2112 -39.0997 -39.0997 -39.0989 -39.0989 -39.0374 -39.0374 -39.0373 -39.0373 -18.2265 -18.2265 -18.2217 -18.2217 -18.2138 -18.2138 -18.2052 -18.2052 -18.2014 -18.2014 -18.1866 -18.1866 -18.1833 -18.1833 -18.1600 -18.1600 -18.0521 -18.0521 -18.0355 -18.0355 -17.7599 -17.7599 -17.7435 -17.7435 -17.7314 -17.7314 -17.7234 -17.7234 -17.7077 -17.7077 -17.7003 -17.7003 -17.6934 -17.6934 -17.6858 -17.6858 -17.6817 -17.6817 -17.6745 -17.6745 -17.6582 -17.6582 -17.6443 -17.6443 -17.6372 -17.6372 -17.6222 -17.6222 -17.5605 -17.5605 -17.5545 -17.5545 -17.5203 -17.5203 -17.5170 -17.5170 -17.4001 -17.4001 -17.3992 -17.3992 1.5857 1.5857 2.0561 2.0561 2.3709 2.3709 3.0948 3.0948 3.3499 3.3499 3.3831 3.3831 6.3170 6.3170 6.3249 6.3249 6.6502 6.6502 6.7267 6.7267 7.3788 7.3788 7.4679 7.4679 7.9440 7.9440 7.9888 7.9888 8.0875 8.0875 8.2192 8.2192 8.3369 8.3369 8.4369 8.4369 8.5499 8.5499 8.7627 8.7627 8.7926 8.7926 9.0245 9.0245 9.0569 9.0569 9.2811 9.2811 9.6890 9.6890 9.9061 9.9061 10.1176 10.1176 10.1244 10.1244 10.4796 10.4796 10.6581 10.6581 10.6821 10.6821 10.8047 10.8047 10.8543 10.8543 11.0189 11.0189 11.2456 11.2456 11.3858 11.3858 11.3946 11.3946 11.6551 11.6551 11.8822 11.8823 11.9494 11.9498 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 0.2625 0.2625 0.1767 0.1767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5410 ( 12888 PWs) bands (ev): -39.2257 -39.2257 -39.2206 -39.2206 -39.2164 -39.2164 -39.2159 -39.2159 -39.2135 -39.2135 -39.2134 -39.2134 -39.0807 -39.0807 -39.0802 -39.0802 -39.0568 -39.0568 -39.0567 -39.0567 -18.2174 -18.2174 -18.2152 -18.2152 -18.2106 -18.2106 -18.2074 -18.2074 -18.1945 -18.1945 -18.1755 -18.1755 -18.1180 -18.1180 -18.1116 -18.1116 -18.0681 -18.0681 -18.0563 -18.0563 -17.7521 -17.7521 -17.7454 -17.7454 -17.7195 -17.7195 -17.7111 -17.7111 -17.7019 -17.7019 -17.6989 -17.6989 -17.6872 -17.6872 -17.6842 -17.6842 -17.6767 -17.6767 -17.6728 -17.6728 -17.6673 -17.6673 -17.6501 -17.6501 -17.6092 -17.6092 -17.5928 -17.5928 -17.5504 -17.5504 -17.5432 -17.5432 -17.5338 -17.5338 -17.5280 -17.5280 -17.5094 -17.5094 -17.5073 -17.5073 2.0198 2.0198 2.4285 2.4285 2.5987 2.5987 2.6912 2.6912 2.9377 2.9377 2.9509 2.9509 6.2752 6.2752 6.4128 6.4128 6.6514 6.6514 6.6787 6.6787 7.0411 7.0411 7.3685 7.3685 7.9199 7.9199 8.1101 8.1101 8.2668 8.2668 8.3787 8.3787 8.3962 8.3962 8.5420 8.5420 8.7205 8.7205 8.9069 8.9069 8.9624 8.9624 9.0882 9.0882 9.1353 9.1353 9.4377 9.4377 9.8618 9.8618 9.8944 9.8944 10.1401 10.1401 10.2554 10.2554 10.4746 10.4746 10.4804 10.4804 10.7931 10.7931 10.9058 10.9058 11.0745 11.0745 11.1402 11.1402 11.1685 11.1685 11.2653 11.2653 11.4145 11.4145 11.4708 11.4708 11.7140 11.7141 11.9891 11.9893 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 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.1035 ev ! total energy = -1048.28999946 Ry Harris-Foulkes estimate = -1048.28999947 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.83654127 Ry hartree contribution = 219.98691923 Ry xc contribution = -212.34281366 Ry ewald contribution = -694.09656432 Ry smearing contrib. (-TS) = -0.00099945 Ry convergence has been achieved in 16 iterations Writing output data file Sc5Si3.save init_run : 6.36s CPU 6.67s WALL ( 1 calls) electrons : 292.09s CPU 296.29s WALL ( 1 calls) Called by init_run: wfcinit : 5.72s CPU 5.92s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 258.43s CPU 260.30s WALL ( 17 calls) sum_band : 29.52s CPU 30.77s WALL ( 17 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.16s CPU 0.17s WALL ( 17 calls) newd : 3.85s CPU 4.95s WALL ( 17 calls) mix_rho : 0.16s CPU 0.15s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.31s WALL ( 420 calls) cegterg : 251.12s CPU 252.88s WALL ( 204 calls) Called by sum_band: sum_band:bec : 4.06s CPU 4.07s WALL ( 204 calls) addusdens : 1.40s CPU 2.40s WALL ( 17 calls) Called by *egterg: h_psi : 134.05s CPU 135.58s WALL ( 1213 calls) s_psi : 18.75s CPU 18.70s WALL ( 1213 calls) g_psi : 0.14s CPU 0.14s WALL ( 997 calls) cdiaghg : 79.33s CPU 79.54s WALL ( 1189 calls) cegterg:over : 9.78s CPU 9.79s WALL ( 997 calls) cegterg:upda : 6.23s CPU 6.34s WALL ( 997 calls) cegterg:last : 3.20s CPU 3.19s WALL ( 236 calls) cdiaghg:chol : 3.20s CPU 3.25s WALL ( 1189 calls) cdiaghg:inve : 2.78s CPU 2.78s WALL ( 1189 calls) cdiaghg:para : 5.82s CPU 5.86s WALL ( 2378 calls) Called by h_psi: h_psi:vloc : 105.90s CPU 107.42s WALL ( 1213 calls) h_psi:vnl : 27.92s CPU 27.94s WALL ( 1213 calls) add_vuspsi : 14.15s CPU 14.30s WALL ( 1213 calls) General routines calbec : 18.46s CPU 18.28s WALL ( 1417 calls) fft : 0.60s CPU 0.62s WALL ( 521 calls) ffts : 0.09s CPU 0.10s WALL ( 136 calls) fftw : 119.73s CPU 121.55s WALL ( 450040 calls) interpolate : 0.26s CPU 0.26s WALL ( 136 calls) Parallel routines fft_scatter : 83.53s CPU 85.15s WALL ( 450697 calls) PWSCF : 5m 7.15s CPU 5m14.86s WALL This run was terminated on: 9:49:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=