Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 23 6 5045 1813 272 Max 48 24 7 5058 1840 287 Sum 1663 847 241 181815 65751 10119 bravais-lattice index = 14 lattice parameter (alat) = 7.7420 a.u. unit-cell volume = 1334.2605 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 7.742018 celldm(2)= 1.000000 celldm(3)= 3.320071 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 3.320071 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.301198 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Sc 11.00 44.95590 Sc( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6600356 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6600356 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6600356 ) 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 ) ( 1.6600356 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6600356 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6600356 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6600356 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6600356 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6600356 ) 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 ) ( 1.6600356 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6600356 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6600356 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1003995), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1003995), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1003995), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1003995), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1003995), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1003995), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1003995), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1003995), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1003995), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1003995), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 181815 G-vectors FFT dimensions: ( 50, 50, 180) Smooth grid: 65751 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 490, 82) NL pseudopotentials 1.02 Mb ( 245, 272) Each V/rho on FFT grid 0.19 Mb ( 12500) Each G-vector array 0.04 Mb ( 5045) G-vector shells 0.02 Mb ( 2469) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 490, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 1.53 Mb ( 12500, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.98888, renormalised to 68.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 43.0 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 = 5.60E-05, avg # of iterations = 5.2 total cpu time spent up to now is 20.7 secs total energy = -506.40798035 Ry Harris-Foulkes estimate = -506.41240875 Ry estimated scf accuracy < 0.03067594 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 1.6 total cpu time spent up to now is 25.8 secs total energy = -506.41000839 Ry Harris-Foulkes estimate = -506.40967484 Ry estimated scf accuracy < 0.00171156 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.52E-06, avg # of iterations = 14.1 total cpu time spent up to now is 38.3 secs total energy = -506.41118407 Ry Harris-Foulkes estimate = -506.41149567 Ry estimated scf accuracy < 0.00067173 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.88E-07, avg # of iterations = 12.7 total cpu time spent up to now is 49.4 secs total energy = -506.41132174 Ry Harris-Foulkes estimate = -506.41135732 Ry estimated scf accuracy < 0.00012707 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 5.2 total cpu time spent up to now is 56.6 secs total energy = -506.41134809 Ry Harris-Foulkes estimate = -506.41135251 Ry estimated scf accuracy < 0.00001257 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 8.3 total cpu time spent up to now is 66.5 secs total energy = -506.41135244 Ry Harris-Foulkes estimate = -506.41135326 Ry estimated scf accuracy < 0.00000124 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 6.0 total cpu time spent up to now is 76.6 secs total energy = -506.41135289 Ry Harris-Foulkes estimate = -506.41135352 Ry estimated scf accuracy < 0.00000126 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 4.3 total cpu time spent up to now is 83.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8189 PWs) bands (ev): -40.0675 -40.0675 -40.0650 -40.0650 -40.0643 -40.0643 -40.0617 -40.0617 -19.0724 -19.0724 -19.0603 -19.0603 -19.0601 -19.0601 -19.0495 -19.0495 -18.5755 -18.5755 -18.5685 -18.5685 -18.5665 -18.5665 -18.5634 -18.5634 -18.5613 -18.5613 -18.5499 -18.5499 -18.5424 -18.5424 -18.5152 -18.5152 -3.0579 -3.0579 -2.6863 -2.6863 -2.3059 -2.3059 -1.7587 -1.7587 3.8374 3.8374 5.4939 5.4939 5.8642 5.8642 6.5299 6.5299 6.9335 6.9335 6.9771 6.9771 7.3807 7.3807 7.5786 7.5786 7.9800 7.9800 8.1056 8.1056 9.0421 9.0421 9.1635 9.1635 9.7751 9.7751 10.2596 10.2596 10.2717 10.2717 10.3574 10.3574 10.3699 10.3699 10.6070 10.6070 10.8588 10.8589 10.8600 10.8600 10.9827 10.9828 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 0.9997 0.9997 0.9992 0.9992 0.7044 0.7044 0.4876 0.4876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1004 ( 8236 PWs) bands (ev): -40.0672 -40.0672 -40.0661 -40.0661 -40.0632 -40.0632 -40.0621 -40.0621 -19.0707 -19.0707 -19.0661 -19.0661 -19.0547 -19.0547 -19.0509 -19.0509 -18.5717 -18.5717 -18.5681 -18.5681 -18.5672 -18.5672 -18.5627 -18.5627 -18.5617 -18.5617 -18.5614 -18.5614 -18.5306 -18.5306 -18.5194 -18.5194 -2.9973 -2.9973 -2.8325 -2.8325 -2.1182 -2.1182 -1.8657 -1.8657 4.0766 4.0766 4.7257 4.7257 6.5989 6.5989 6.7058 6.7058 6.8618 6.8618 7.0055 7.0055 7.2042 7.2042 7.7132 7.7132 7.8886 7.8886 8.2817 8.2817 8.5141 8.5141 8.8175 8.8175 10.0775 10.0775 10.3137 10.3137 10.3228 10.3228 10.4110 10.4110 10.4310 10.4310 10.4349 10.4349 10.9284 10.9284 11.0000 11.0000 11.2462 11.2463 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 0.9833 0.9833 0.9679 0.9679 0.0443 0.0443 0.0105 0.0105 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 8203 PWs) bands (ev): -40.0671 -40.0671 -40.0647 -40.0647 -40.0638 -40.0638 -40.0615 -40.0615 -19.0736 -19.0736 -19.0627 -19.0627 -19.0618 -19.0618 -19.0522 -19.0522 -18.5760 -18.5760 -18.5727 -18.5727 -18.5697 -18.5697 -18.5668 -18.5668 -18.5655 -18.5655 -18.5504 -18.5504 -18.5413 -18.5413 -18.5162 -18.5162 -2.9275 -2.9275 -2.5914 -2.5914 -2.2098 -2.2098 -1.7287 -1.7287 4.0210 4.0210 5.4531 5.4531 5.6661 5.6661 6.3253 6.3253 6.8237 6.8237 6.8829 6.8829 7.1829 7.1829 7.3420 7.3420 7.4666 7.4666 7.7798 7.7798 8.2052 8.2052 8.5572 8.5572 9.8105 9.8105 10.3591 10.3591 10.4386 10.4386 10.5053 10.5053 10.6656 10.6656 10.8231 10.8231 10.8321 10.8321 11.0759 11.0759 11.1030 11.1030 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 0.6770 0.6770 0.0061 0.0060 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 0.1443 0.1004 ( 8186 PWs) bands (ev): -40.0667 -40.0667 -40.0658 -40.0658 -40.0628 -40.0628 -40.0618 -40.0618 -19.0720 -19.0720 -19.0678 -19.0678 -19.0570 -19.0570 -19.0534 -19.0534 -18.5734 -18.5734 -18.5720 -18.5720 -18.5705 -18.5705 -18.5669 -18.5669 -18.5651 -18.5651 -18.5596 -18.5596 -18.5307 -18.5307 -18.5202 -18.5202 -2.8714 -2.8714 -2.7204 -2.7204 -2.0462 -2.0462 -1.8228 -1.8228 4.2274 4.2274 4.7838 4.7838 6.3130 6.3130 6.3834 6.3834 6.7515 6.7515 6.8869 6.8869 7.0719 7.0719 7.1904 7.1904 7.5981 7.5981 7.9974 7.9974 8.0355 8.0355 8.3926 8.3926 9.9261 9.9261 10.1464 10.1464 10.4648 10.4648 10.5346 10.5346 10.6746 10.6746 10.8301 10.8301 11.1107 11.1107 11.1597 11.1597 11.1912 11.1913 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 0.0009 0.0009 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 ( 8223 PWs) bands (ev): -40.0661 -40.0661 -40.0641 -40.0641 -40.0628 -40.0628 -40.0608 -40.0608 -19.0767 -19.0767 -19.0681 -19.0681 -19.0664 -19.0664 -19.0589 -19.0589 -18.5830 -18.5830 -18.5827 -18.5827 -18.5778 -18.5778 -18.5757 -18.5757 -18.5685 -18.5685 -18.5510 -18.5510 -18.5386 -18.5386 -18.5185 -18.5185 -2.5785 -2.5785 -2.3455 -2.3455 -1.9596 -1.9596 -1.6546 -1.6546 4.5251 4.5251 5.0285 5.0285 5.2157 5.2157 5.6475 5.6475 6.1678 6.1678 6.7191 6.7191 6.7392 6.7392 6.7812 6.7812 7.0879 7.0879 7.3370 7.3370 7.5450 7.5450 7.8775 7.8775 9.4608 9.4608 9.9593 9.9593 10.5483 10.5483 10.8939 10.8939 10.9024 10.9024 10.9105 10.9105 10.9807 10.9807 11.3467 11.3467 11.6135 11.6135 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 0.0000 0.0000 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 0.1004 ( 8194 PWs) bands (ev): -40.0657 -40.0657 -40.0649 -40.0649 -40.0620 -40.0620 -40.0611 -40.0611 -19.0753 -19.0753 -19.0719 -19.0719 -19.0628 -19.0628 -19.0599 -19.0599 -18.5826 -18.5826 -18.5819 -18.5819 -18.5782 -18.5782 -18.5766 -18.5766 -18.5656 -18.5656 -18.5580 -18.5580 -18.5308 -18.5308 -18.5219 -18.5219 -2.5362 -2.5362 -2.4273 -2.4273 -1.8601 -1.8601 -1.7153 -1.7153 4.6014 4.6014 4.8070 4.8070 5.4661 5.4661 5.6687 5.6687 6.1191 6.1191 6.3479 6.3479 6.7790 6.7790 6.8755 6.8755 7.2121 7.2121 7.3396 7.3396 7.6706 7.6706 7.8260 7.8260 9.5138 9.5138 9.7246 9.7246 10.8240 10.8240 10.8524 10.8524 10.8693 10.8693 10.9860 10.9860 11.1881 11.1882 11.2108 11.2108 11.3302 11.3303 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 0.0000 0.0000 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 0.4330-0.0000 ( 8209 PWs) bands (ev): -40.0649 -40.0649 -40.0635 -40.0635 -40.0617 -40.0617 -40.0602 -40.0602 -19.0795 -19.0795 -19.0739 -19.0739 -19.0709 -19.0709 -19.0661 -19.0661 -18.5926 -18.5926 -18.5922 -18.5922 -18.5870 -18.5870 -18.5854 -18.5854 -18.5661 -18.5661 -18.5519 -18.5519 -18.5354 -18.5354 -18.5211 -18.5211 -2.1593 -2.1593 -2.0694 -2.0694 -1.6757 -1.6757 -1.5805 -1.5805 4.3916 4.3916 4.4021 4.4021 5.0603 5.0603 5.1279 5.1279 5.4374 5.4374 6.5453 6.5453 6.5958 6.5958 6.6858 6.6858 6.8001 6.8001 6.9706 6.9706 7.3241 7.3241 7.4819 7.4819 9.0435 9.0435 9.6813 9.6813 10.4531 10.4531 11.1331 11.1331 11.2616 11.2616 11.3308 11.3308 11.4128 11.4128 11.4308 11.4308 11.7169 11.7171 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 0.0021 0.0021 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 0.4330 0.1004 ( 8218 PWs) bands (ev): -40.0646 -40.0646 -40.0640 -40.0640 -40.0612 -40.0612 -40.0605 -40.0605 -19.0785 -19.0785 -19.0761 -19.0761 -19.0690 -19.0690 -19.0669 -19.0669 -18.5923 -18.5923 -18.5918 -18.5918 -18.5872 -18.5872 -18.5862 -18.5862 -18.5633 -18.5633 -18.5568 -18.5568 -18.5304 -18.5304 -18.5238 -18.5238 -2.1398 -2.1398 -2.0955 -2.0955 -1.6482 -1.6482 -1.6013 -1.6013 4.3966 4.3966 4.4264 4.4264 4.9709 4.9709 5.0191 5.0191 5.7743 5.7743 6.2694 6.2694 6.6412 6.6412 6.6956 6.6956 6.8379 6.8379 6.9488 6.9488 7.3793 7.3793 7.4521 7.4521 9.1483 9.1483 9.4379 9.4379 10.7703 10.7703 11.2130 11.2130 11.2198 11.2198 11.3354 11.3354 11.3571 11.3571 11.4060 11.4060 11.5319 11.5321 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 0.0000 0.0000 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 ( 8216 PWs) bands (ev): -40.0644 -40.0644 -40.0633 -40.0633 -40.0611 -40.0611 -40.0600 -40.0600 -19.0803 -19.0803 -19.0769 -19.0769 -19.0725 -19.0725 -19.0695 -19.0695 -18.5965 -18.5965 -18.5963 -18.5963 -18.5907 -18.5907 -18.5895 -18.5895 -18.5646 -18.5646 -18.5525 -18.5525 -18.5337 -18.5337 -18.5225 -18.5225 -1.9513 -1.9513 -1.9436 -1.9436 -1.5546 -1.5546 -1.5446 -1.5446 3.9654 3.9654 4.1361 4.1361 4.8315 4.8315 4.9762 4.9762 5.9438 5.9438 6.1139 6.1139 6.5130 6.5130 6.6084 6.6084 6.7633 6.7633 6.9427 6.9427 7.2236 7.2236 7.3793 7.3793 8.8764 8.8764 9.5985 9.5985 10.4073 10.4073 11.2743 11.2744 11.4626 11.4626 11.5824 11.5824 11.6909 11.6910 11.6959 11.6959 11.7015 11.7020 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 0.0574 0.0574 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 0.1004 ( 8228 PWs) bands (ev): -40.0642 -40.0642 -40.0636 -40.0636 -40.0608 -40.0608 -40.0603 -40.0603 -19.0797 -19.0797 -19.0780 -19.0780 -19.0715 -19.0715 -19.0701 -19.0701 -18.5963 -18.5963 -18.5959 -18.5959 -18.5910 -18.5910 -18.5902 -18.5902 -18.5621 -18.5621 -18.5563 -18.5563 -18.5301 -18.5301 -18.5247 -18.5247 -1.9494 -1.9494 -1.9455 -1.9455 -1.5521 -1.5521 -1.5471 -1.5471 4.0136 4.0136 4.1023 4.1023 4.8185 4.8185 4.8944 4.8944 6.1160 6.1160 6.2597 6.2597 6.4441 6.4441 6.5680 6.5680 6.7150 6.7150 6.8226 6.8226 7.2650 7.2650 7.3387 7.3387 9.0142 9.0142 9.3444 9.3444 10.7184 10.7184 11.1927 11.1927 11.3716 11.3716 11.5952 11.5953 11.6034 11.6034 11.6637 11.6640 11.7152 11.7152 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 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 8211 PWs) bands (ev): -40.0664 -40.0664 -40.0643 -40.0643 -40.0631 -40.0631 -40.0610 -40.0610 -19.0757 -19.0757 -19.0665 -19.0665 -19.0650 -19.0650 -19.0568 -19.0568 -18.5803 -18.5803 -18.5797 -18.5797 -18.5749 -18.5749 -18.5733 -18.5733 -18.5686 -18.5686 -18.5510 -18.5510 -18.5394 -18.5394 -18.5179 -18.5179 -2.6872 -2.6872 -2.4205 -2.4205 -2.0361 -2.0361 -1.6761 -1.6761 4.3666 4.3666 5.2260 5.2260 5.3682 5.3682 5.9182 5.9182 6.5566 6.5566 6.6787 6.6787 6.7669 6.7669 6.8369 6.8369 7.1148 7.1148 7.4883 7.4883 7.5272 7.5272 7.8964 7.8964 9.9627 9.9627 10.2643 10.2643 10.3475 10.3475 10.4586 10.4586 10.7867 10.7868 10.9122 10.9122 11.1345 11.1345 11.1855 11.1855 11.6040 11.6043 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 0.9996 0.9996 0.8314 0.8314 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1004 ( 8202 PWs) bands (ev): -40.0660 -40.0660 -40.0651 -40.0651 -40.0622 -40.0622 -40.0613 -40.0613 -19.0744 -19.0744 -19.0707 -19.0707 -19.0611 -19.0611 -19.0579 -19.0579 -18.5797 -18.5797 -18.5789 -18.5789 -18.5756 -18.5756 -18.5737 -18.5737 -18.5661 -18.5661 -18.5586 -18.5586 -18.5309 -18.5309 -18.5215 -18.5215 -2.6402 -2.6402 -2.5172 -2.5172 -1.9167 -1.9167 -1.7471 -1.7471 4.4969 4.4969 4.8387 4.8387 5.7513 5.7513 5.9493 5.9493 6.4237 6.4237 6.4718 6.4718 6.7337 6.7337 6.8529 6.8529 7.2847 7.2847 7.4757 7.4757 7.6598 7.6598 7.8506 7.8506 9.9216 9.9216 10.0239 10.0239 10.4122 10.4122 10.5538 10.5538 10.9306 10.9306 11.0768 11.0768 11.2409 11.2409 11.3089 11.3089 11.4608 11.4610 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 0.0407 0.0407 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 = 0.1250 0.3608-0.0000 ( 8205 PWs) bands (ev): -40.0652 -40.0652 -40.0637 -40.0637 -40.0620 -40.0620 -40.0604 -40.0604 -19.0787 -19.0787 -19.0720 -19.0720 -19.0696 -19.0696 -19.0638 -19.0638 -18.5896 -18.5896 -18.5892 -18.5892 -18.5836 -18.5836 -18.5824 -18.5824 -18.5673 -18.5673 -18.5524 -18.5524 -18.5365 -18.5365 -18.5207 -18.5207 -2.2979 -2.2979 -2.1560 -2.1560 -1.7649 -1.7649 -1.5969 -1.5969 4.6980 4.6980 4.8482 4.8482 4.9800 4.9800 5.2558 5.2558 5.6777 5.6777 6.3485 6.3485 6.4840 6.4840 6.7095 6.7095 6.8765 6.8765 6.9517 6.9517 7.1624 7.1624 7.2751 7.2751 9.7149 9.7149 10.0295 10.0295 10.4976 10.4976 10.7147 10.7147 10.9708 10.9708 11.2137 11.2137 11.4376 11.4376 11.5924 11.5924 11.6901 11.6906 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 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 k = 0.1250 0.3608 0.1004 ( 8204 PWs) bands (ev): -40.0650 -40.0650 -40.0642 -40.0642 -40.0614 -40.0614 -40.0607 -40.0607 -19.0776 -19.0776 -19.0747 -19.0747 -19.0671 -19.0671 -19.0647 -19.0647 -18.5893 -18.5893 -18.5887 -18.5887 -18.5840 -18.5840 -18.5831 -18.5831 -18.5645 -18.5645 -18.5576 -18.5576 -18.5308 -18.5308 -18.5235 -18.5235 -2.2694 -2.2694 -2.2007 -2.2007 -1.7137 -1.7137 -1.6319 -1.6319 4.7011 4.7011 4.7757 4.7757 5.0599 5.0599 5.2209 5.2209 5.8403 5.8403 6.2045 6.2045 6.4879 6.4879 6.5999 6.5999 6.8843 6.8843 6.9492 6.9492 7.2571 7.2571 7.2938 7.2938 9.7341 9.7341 9.8739 9.8739 10.6983 10.6983 10.8388 10.8388 11.0187 11.0187 11.0991 11.0991 11.3492 11.3492 11.5040 11.5041 11.5506 11.5507 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 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 8208 PWs) bands (ev): -40.0643 -40.0643 -40.0633 -40.0633 -40.0611 -40.0611 -40.0601 -40.0601 -19.0803 -19.0803 -19.0766 -19.0766 -19.0725 -19.0725 -19.0692 -19.0692 -18.5963 -18.5963 -18.5961 -18.5961 -18.5902 -18.5902 -18.5886 -18.5886 -18.5649 -18.5649 -18.5539 -18.5539 -18.5337 -18.5337 -18.5233 -18.5233 -1.9734 -1.9734 -1.9483 -1.9483 -1.5497 -1.5497 -1.5349 -1.5349 4.1962 4.1962 4.3077 4.3077 4.9270 4.9270 5.0704 5.0704 5.7334 5.7334 6.1298 6.1298 6.3619 6.3619 6.4313 6.4313 6.5778 6.5778 6.8261 6.8261 6.9519 6.9519 6.9994 6.9994 9.4909 9.4909 9.8479 9.8479 10.7383 10.7383 11.1022 11.1022 11.2126 11.2126 11.5153 11.5155 11.5856 11.5857 11.6794 11.6795 11.6873 11.6876 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 0.0000 0.0000 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 = 0.1250 0.5052 0.1004 ( 8214 PWs) bands (ev): -40.0641 -40.0641 -40.0636 -40.0636 -40.0608 -40.0608 -40.0603 -40.0603 -19.0797 -19.0797 -19.0777 -19.0777 -19.0714 -19.0714 -19.0697 -19.0697 -18.5963 -18.5963 -18.5955 -18.5955 -18.5903 -18.5903 -18.5894 -18.5894 -18.5626 -18.5626 -18.5572 -18.5572 -18.5304 -18.5304 -18.5254 -18.5254 -1.9673 -1.9673 -1.9548 -1.9548 -1.5459 -1.5459 -1.5383 -1.5383 4.2325 4.2325 4.2912 4.2912 4.9147 4.9147 4.9766 4.9766 5.9183 5.9183 6.1300 6.1300 6.3563 6.3563 6.4105 6.4105 6.5940 6.5940 6.7412 6.7412 6.9309 6.9309 6.9965 6.9965 9.5642 9.5642 9.7329 9.7329 10.9080 10.9080 11.0824 11.0824 11.3098 11.3098 11.3480 11.3480 11.5677 11.5679 11.5988 11.5993 11.6604 11.6606 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 0.0000 0.0000 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 ( 8197 PWs) bands (ev): -40.0643 -40.0643 -40.0634 -40.0634 -40.0611 -40.0611 -40.0601 -40.0601 -19.0804 -19.0804 -19.0763 -19.0763 -19.0724 -19.0724 -19.0689 -19.0689 -18.5960 -18.5960 -18.5959 -18.5959 -18.5894 -18.5894 -18.5878 -18.5878 -18.5651 -18.5651 -18.5556 -18.5556 -18.5336 -18.5336 -18.5242 -18.5242 -1.9937 -1.9937 -1.9529 -1.9529 -1.5544 -1.5544 -1.5174 -1.5174 4.5461 4.5461 4.6603 4.6603 4.7961 4.7961 5.2831 5.2831 5.6786 5.6786 5.7128 5.7128 5.9646 5.9646 6.3286 6.3286 6.4074 6.4074 6.7452 6.7452 6.8403 6.8403 6.8850 6.8850 10.1512 10.1512 10.2040 10.2040 10.6055 10.6055 10.8661 10.8661 11.2693 11.2693 11.3161 11.3161 11.5756 11.5758 11.6198 11.6199 11.6763 11.6763 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 0.0000 0.0000 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 0.1004 ( 8199 PWs) bands (ev): -40.0641 -40.0641 -40.0637 -40.0637 -40.0608 -40.0608 -40.0603 -40.0603 -19.0798 -19.0798 -19.0775 -19.0775 -19.0713 -19.0713 -19.0694 -19.0694 -18.5962 -18.5962 -18.5952 -18.5952 -18.5894 -18.5894 -18.5886 -18.5886 -18.5631 -18.5631 -18.5582 -18.5582 -18.5307 -18.5307 -18.5261 -18.5261 -1.9841 -1.9841 -1.9638 -1.9638 -1.5445 -1.5445 -1.5259 -1.5259 4.5640 4.5640 4.6270 4.6270 4.8837 4.8837 5.1076 5.1076 5.6911 5.6911 5.7762 5.7762 6.1538 6.1538 6.2593 6.2593 6.3916 6.3916 6.6232 6.6232 6.8256 6.8256 6.9340 6.9340 10.1964 10.1964 10.3801 10.3801 10.4114 10.4114 10.7861 10.7861 11.1242 11.1242 11.3951 11.3951 11.6073 11.6074 11.6782 11.6783 11.6840 11.6841 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 0.3097 0.3097 0.0431 0.0431 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 0.5774-0.0000 ( 8207 PWs) bands (ev): -40.0638 -40.0638 -40.0634 -40.0634 -40.0606 -40.0606 -40.0601 -40.0601 -19.0808 -19.0808 -19.0783 -19.0783 -19.0733 -19.0733 -19.0713 -19.0713 -18.5988 -18.5988 -18.5986 -18.5986 -18.5919 -18.5919 -18.5898 -18.5898 -18.5631 -18.5631 -18.5581 -18.5581 -18.5313 -18.5313 -18.5268 -18.5268 -1.8683 -1.8683 -1.8643 -1.8643 -1.4665 -1.4665 -1.4611 -1.4611 4.4325 4.4325 4.5685 4.5685 4.9336 4.9336 5.0478 5.0478 5.3914 5.3914 5.6230 5.6230 6.0475 6.0475 6.0670 6.0670 6.2782 6.2782 6.5334 6.5334 6.7645 6.7645 6.8144 6.8144 10.2480 10.2480 10.2796 10.2796 11.0416 11.0416 11.1207 11.1207 11.2275 11.2276 11.2517 11.2517 11.2825 11.2825 11.3904 11.3905 11.5703 11.5703 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 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 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 0.5774 0.1004 ( 8223 PWs) bands (ev): -40.0637 -40.0637 -40.0635 -40.0635 -40.0604 -40.0604 -40.0602 -40.0602 -19.0807 -19.0807 -19.0786 -19.0786 -19.0731 -19.0731 -19.0715 -19.0715 -18.5991 -18.5991 -18.5978 -18.5978 -18.5919 -18.5919 -18.5907 -18.5907 -18.5620 -18.5620 -18.5590 -18.5590 -18.5302 -18.5302 -18.5279 -18.5279 -1.8673 -1.8673 -1.8653 -1.8653 -1.4658 -1.4658 -1.4617 -1.4617 4.4466 4.4466 4.5230 4.5230 4.9997 4.9997 5.0535 5.0535 5.4416 5.4416 5.5263 5.5263 5.9368 5.9368 6.0780 6.0780 6.3804 6.3804 6.6538 6.6538 6.6884 6.6884 6.7737 6.7737 10.2968 10.2968 10.3109 10.3109 10.9345 10.9345 10.9539 10.9539 11.0916 11.0916 11.2285 11.2285 11.5117 11.5119 11.5907 11.5909 11.6972 11.6980 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 0.9951 0.9951 0.9864 0.9864 0.0000 0.0000 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 10.3692 ev ! total energy = -506.41135316 Ry Harris-Foulkes estimate = -506.41135316 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.40589381 Ry hartree contribution = 102.37723404 Ry xc contribution = -137.09803493 Ry ewald contribution = -312.28441998 Ry smearing contrib. (-TS) = -0.00023848 Ry convergence has been achieved in 8 iterations Writing output data file ScTe.save init_run : 2.69s CPU 2.88s WALL ( 1 calls) electrons : 76.08s CPU 78.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.08s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 66.54s CPU 67.23s WALL ( 9 calls) sum_band : 8.03s CPU 8.90s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.07s WALL ( 9 calls) newd : 1.46s CPU 2.32s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 380 calls) cegterg : 62.44s CPU 63.07s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.64s WALL ( 180 calls) addusdens : 0.99s CPU 1.78s WALL ( 9 calls) Called by *egterg: h_psi : 32.94s CPU 33.33s WALL ( 1407 calls) s_psi : 4.59s CPU 4.59s WALL ( 1407 calls) g_psi : 0.06s CPU 0.09s WALL ( 1207 calls) cdiaghg : 18.24s CPU 18.52s WALL ( 1367 calls) cegterg:over : 2.93s CPU 2.92s WALL ( 1207 calls) cegterg:upda : 2.97s CPU 2.98s WALL ( 1207 calls) cegterg:last : 1.10s CPU 1.09s WALL ( 222 calls) cdiaghg:chol : 1.01s CPU 1.11s WALL ( 1367 calls) cdiaghg:inve : 0.86s CPU 0.80s WALL ( 1367 calls) cdiaghg:para : 1.38s CPU 1.41s WALL ( 2734 calls) Called by h_psi: h_psi:vloc : 25.44s CPU 25.82s WALL ( 1407 calls) h_psi:vnl : 7.36s CPU 7.38s WALL ( 1407 calls) add_vuspsi : 4.08s CPU 4.03s WALL ( 1407 calls) General routines calbec : 4.22s CPU 4.31s WALL ( 1587 calls) fft : 0.15s CPU 0.16s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 26.78s CPU 27.23s WALL ( 224760 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 9.54s CPU 9.52s WALL ( 225105 calls) PWSCF : 1m22.71s CPU 1m26.62s WALL This run was terminated on: 21:14: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=