Program PWSCF v.5.1.1 starts on 31Oct2015 at 4: 7:29 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 10 3 2221 782 125 Max 22 11 4 2246 819 144 Sum 1039 517 163 107309 38557 6427 bravais-lattice index = 14 lattice parameter (alat) = 6.1359 a.u. unit-cell volume = 787.4492 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.135940 celldm(2)= 1.000000 celldm(3)= 3.935941 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 3.935941 ) 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 0.254069 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 O 6.00 15.99940 O( 1.00) Sc 11.00 44.95590 Sc( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 1.9679704 ) 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 ) ( -1.9679704 ) 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 ) ( 1.9679704 ) 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 ) ( 1.9679704 ) 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 ) ( -1.9679704 ) 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 ) ( -1.9679704 ) 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 ) ( -1.9679704 ) 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 ) ( 1.9679704 ) 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 ) ( -1.9679704 ) 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 ) ( -1.9679704 ) 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 ) ( 1.9679704 ) 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 ) ( 1.9679704 ) 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 C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0846896), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0846896), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0846896), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0846896), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0846896), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0846896), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0846896), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0846896), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0846896), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0846896), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0846896), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0846896), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 107309 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 38557 G-vectors FFT dimensions: ( 27, 27, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 218, 76) NL pseudopotentials 0.32 Mb ( 109, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2240) G-vector shells 0.01 Mb ( 991) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 218, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 63.94917, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 53.5 secs per-process dynamical memory: 46.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 65.7 secs total energy = -444.03009228 Ry Harris-Foulkes estimate = -445.36703359 Ry estimated scf accuracy < 3.02003929 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-03, avg # of iterations = 3.0 total cpu time spent up to now is 79.5 secs total energy = -444.72019155 Ry Harris-Foulkes estimate = -444.75245300 Ry estimated scf accuracy < 0.13063654 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 6.5 total cpu time spent up to now is 101.7 secs total energy = -444.74481231 Ry Harris-Foulkes estimate = -444.75780874 Ry estimated scf accuracy < 0.04728102 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 6.1 total cpu time spent up to now is 116.7 secs total energy = -444.74997909 Ry Harris-Foulkes estimate = -444.74997960 Ry estimated scf accuracy < 0.00782614 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 7.0 total cpu time spent up to now is 139.6 secs total energy = -444.75868016 Ry Harris-Foulkes estimate = -444.75462219 Ry estimated scf accuracy < 0.01076335 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 3.2 total cpu time spent up to now is 150.2 secs total energy = -444.74718040 Ry Harris-Foulkes estimate = -444.75910804 Ry estimated scf accuracy < 0.02090177 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 6.4 total cpu time spent up to now is 173.9 secs total energy = -444.75233230 Ry Harris-Foulkes estimate = -444.75270486 Ry estimated scf accuracy < 0.00206981 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 1.4 total cpu time spent up to now is 182.7 secs total energy = -444.75179618 Ry Harris-Foulkes estimate = -444.75236810 Ry estimated scf accuracy < 0.00122418 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 5.2 total cpu time spent up to now is 199.9 secs total energy = -444.75220500 Ry Harris-Foulkes estimate = -444.75224637 Ry estimated scf accuracy < 0.00016515 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 1.1 total cpu time spent up to now is 208.4 secs total energy = -444.75219935 Ry Harris-Foulkes estimate = -444.75221209 Ry estimated scf accuracy < 0.00006880 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 4.0 total cpu time spent up to now is 225.4 secs total energy = -444.75221655 Ry Harris-Foulkes estimate = -444.75221470 Ry estimated scf accuracy < 0.00000962 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 1.8 total cpu time spent up to now is 236.6 secs total energy = -444.75220716 Ry Harris-Foulkes estimate = -444.75221693 Ry estimated scf accuracy < 0.00001458 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 4.9 total cpu time spent up to now is 252.5 secs total energy = -444.75221190 Ry Harris-Foulkes estimate = -444.75221319 Ry estimated scf accuracy < 0.00000301 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 1.8 total cpu time spent up to now is 263.8 secs total energy = -444.75221200 Ry Harris-Foulkes estimate = -444.75221213 Ry estimated scf accuracy < 0.00000065 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 5.0 total cpu time spent up to now is 280.0 secs total energy = -444.75221238 Ry Harris-Foulkes estimate = -444.75221235 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 4.9 total cpu time spent up to now is 299.6 secs total energy = -444.75221237 Ry Harris-Foulkes estimate = -444.75221241 Ry estimated scf accuracy < 0.00000018 Ry iteration # 17 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 6.0 total cpu time spent up to now is 325.9 secs total energy = -444.75221234 Ry Harris-Foulkes estimate = -444.75221243 Ry estimated scf accuracy < 0.00000028 Ry iteration # 18 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 5.2 total cpu time spent up to now is 345.1 secs total energy = -444.75221236 Ry Harris-Foulkes estimate = -444.75221236 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 1.0 total cpu time spent up to now is 353.5 secs total energy = -444.75221235 Ry Harris-Foulkes estimate = -444.75221236 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 5.0 total cpu time spent up to now is 369.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4789 PWs) bands (ev): -38.3327 -38.3327 -38.3327 -38.3327 -17.9912 -17.9912 -17.9776 -17.9776 -17.3220 -17.3220 -17.3077 -17.3077 -16.7840 -16.7840 -16.7805 -16.7805 -16.5816 -16.5816 -16.5815 -16.5815 -7.7890 -7.7890 -7.6594 -7.6594 -6.6313 -6.6313 -6.4571 -6.4571 -1.9326 -1.9326 -1.8548 -1.8548 -0.8603 -0.8603 -0.8388 -0.8388 -0.3981 -0.3981 -0.3974 -0.3974 5.6804 5.6804 6.2454 6.2454 6.3618 6.3618 6.3692 6.3692 6.3754 6.3754 6.3821 6.3821 7.6189 7.6189 8.4458 8.4458 8.5494 8.5494 8.5565 8.5565 8.5795 8.5795 8.5837 8.5837 12.3902 12.3902 12.6513 12.6513 13.7054 13.7054 13.7057 13.7057 13.7128 13.7128 13.7147 13.7147 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 0.0000 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 0.0847 ( 4777 PWs) bands (ev): -38.3327 -38.3327 -38.3327 -38.3327 -17.9879 -17.9879 -17.9811 -17.9811 -17.3184 -17.3184 -17.3112 -17.3112 -16.7831 -16.7831 -16.7813 -16.7813 -16.5815 -16.5815 -16.5815 -16.5815 -7.7597 -7.7597 -7.6953 -7.6953 -6.5844 -6.5844 -6.4977 -6.4977 -1.9128 -1.9128 -1.8739 -1.8739 -0.8552 -0.8552 -0.8445 -0.8445 -0.3979 -0.3979 -0.3976 -0.3976 5.7916 5.7916 6.0631 6.0631 6.3634 6.3634 6.3665 6.3665 6.3772 6.3772 6.3804 6.3804 7.8616 7.8616 8.2639 8.2639 8.5504 8.5504 8.5529 8.5529 8.5806 8.5806 8.5826 8.5826 12.4708 12.4708 12.6003 12.6003 13.7077 13.7077 13.7083 13.7083 13.7114 13.7114 13.7128 13.7128 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 0.0000 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 0.1283-0.0000 ( 4802 PWs) bands (ev): -38.3262 -38.3262 -38.3262 -38.3262 -17.9366 -17.9366 -17.9242 -17.9242 -17.3210 -17.3210 -17.3084 -17.3084 -16.8121 -16.8121 -16.8085 -16.8085 -16.6208 -16.6208 -16.6206 -16.6206 -7.6600 -7.6600 -7.5428 -7.5428 -6.6683 -6.6683 -6.5207 -6.5207 -1.9427 -1.9427 -1.8977 -1.8977 -1.0491 -1.0491 -1.0338 -1.0338 -0.5886 -0.5886 -0.5873 -0.5873 5.8622 5.8622 6.1798 6.1798 6.2694 6.2694 6.3492 6.3492 6.4468 6.4468 6.4613 6.4613 7.9501 7.9501 8.1611 8.1611 8.2359 8.2359 8.4272 8.4272 8.4446 8.4446 8.4874 8.4874 12.9254 12.9254 12.9675 12.9675 13.6822 13.6822 13.7798 13.7798 13.8851 13.8851 13.8976 13.8976 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 0.0000 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 0.1283 0.0847 ( 4803 PWs) bands (ev): -38.3262 -38.3262 -38.3262 -38.3262 -17.9336 -17.9336 -17.9273 -17.9273 -17.3178 -17.3178 -17.3115 -17.3115 -16.8112 -16.8112 -16.8094 -16.8094 -16.6208 -16.6208 -16.6207 -16.6207 -7.6336 -7.6336 -7.5754 -7.5754 -6.6282 -6.6282 -6.5548 -6.5548 -1.9313 -1.9313 -1.9088 -1.9088 -1.0454 -1.0454 -1.0377 -1.0377 -0.5882 -0.5882 -0.5876 -0.5876 5.9210 5.9210 6.0645 6.0645 6.3202 6.3202 6.3456 6.3456 6.4504 6.4504 6.4576 6.4576 8.0148 8.0148 8.1144 8.1144 8.2924 8.2924 8.4084 8.4084 8.4334 8.4334 8.4485 8.4485 12.9460 12.9460 12.9663 12.9663 13.6957 13.6957 13.7493 13.7493 13.8883 13.8883 13.8945 13.8945 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 0.0000 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 0.2566-0.0000 ( 4822 PWs) bands (ev): -38.3097 -38.3097 -38.3097 -38.3097 -17.7939 -17.7939 -17.7851 -17.7851 -17.3364 -17.3364 -17.3289 -17.3289 -16.8912 -16.8912 -16.8881 -16.8881 -16.6861 -16.6861 -16.6858 -16.6858 -7.3457 -7.3457 -7.2678 -7.2678 -6.7515 -6.7515 -6.6675 -6.6675 -2.2128 -2.2128 -2.2026 -2.2026 -1.4359 -1.4359 -1.4237 -1.4237 -0.8361 -0.8361 -0.8343 -0.8343 5.9381 5.9381 6.2563 6.2563 6.2953 6.2953 6.3239 6.3239 6.6388 6.6388 6.6751 6.6751 7.2768 7.2768 7.6211 7.6211 8.1228 8.1228 8.1820 8.1820 8.4437 8.4437 8.4685 8.4685 12.9410 12.9410 13.5244 13.5244 13.5348 13.5348 14.1266 14.1266 14.2876 14.2877 14.2979 14.2979 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 0.0000 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 0.2566 0.0847 ( 4821 PWs) bands (ev): -38.3097 -38.3097 -38.3097 -38.3097 -17.7917 -17.7917 -17.7873 -17.7873 -17.3344 -17.3344 -17.3307 -17.3307 -16.8904 -16.8904 -16.8889 -16.8889 -16.6860 -16.6860 -16.6859 -16.6859 -7.3282 -7.3282 -7.2894 -7.2894 -6.7284 -6.7284 -6.6866 -6.6866 -2.2103 -2.2103 -2.2052 -2.2052 -1.4328 -1.4328 -1.4267 -1.4267 -0.8356 -0.8356 -0.8347 -0.8347 5.9960 5.9960 6.1421 6.1421 6.3082 6.3082 6.3445 6.3445 6.6477 6.6477 6.6658 6.6658 7.3751 7.3751 7.5461 7.5461 8.1378 8.1378 8.1674 8.1674 8.4472 8.4472 8.4627 8.4627 13.0171 13.0171 13.2271 13.2271 13.8482 13.8482 14.0623 14.0623 14.2910 14.2910 14.2953 14.2953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4842 PWs) bands (ev): -38.2909 -38.2909 -38.2909 -38.2909 -17.6235 -17.6235 -17.6207 -17.6207 -17.3971 -17.3971 -17.3962 -17.3962 -16.9608 -16.9608 -16.9585 -16.9585 -16.7253 -16.7253 -16.7247 -16.7247 -7.1011 -7.1011 -7.0880 -7.0880 -6.7313 -6.7313 -6.7141 -6.7141 -2.8648 -2.8648 -2.8565 -2.8565 -1.5413 -1.5413 -1.5205 -1.5205 -0.9970 -0.9970 -0.9872 -0.9872 5.6681 5.6681 5.9727 5.9727 6.3810 6.3810 6.4687 6.4687 6.8354 6.8354 6.9010 6.9010 7.1556 7.1556 7.2771 7.2771 7.8538 7.8538 7.9415 7.9415 8.3241 8.3241 8.3653 8.3653 12.3895 12.3895 13.2256 13.2256 13.3025 13.3025 14.1743 14.1743 14.2056 14.2056 14.5140 14.5140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0847 ( 4843 PWs) bands (ev): -38.2909 -38.2909 -38.2909 -38.2909 -17.6228 -17.6228 -17.6214 -17.6214 -17.3969 -17.3969 -17.3964 -17.3964 -16.9602 -16.9602 -16.9591 -16.9591 -16.7252 -16.7252 -16.7249 -16.7249 -7.0979 -7.0979 -7.0914 -7.0914 -6.7269 -6.7269 -6.7183 -6.7183 -2.8628 -2.8628 -2.8586 -2.8586 -1.5360 -1.5360 -1.5257 -1.5257 -0.9946 -0.9946 -0.9897 -0.9897 5.7356 5.7356 5.8878 5.8878 6.3876 6.3876 6.4448 6.4448 6.8508 6.8508 6.8835 6.8835 7.2123 7.2123 7.2782 7.2782 7.8768 7.8768 7.9206 7.9206 8.3197 8.3197 8.3428 8.3428 12.5084 12.5084 12.8264 12.8264 13.7227 13.7227 14.0535 14.0535 14.2708 14.2708 14.4013 14.4013 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 0.0000 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 0.5132-0.0000 ( 4848 PWs) bands (ev): -38.2785 -38.2785 -38.2785 -38.2785 -17.5256 -17.5256 -17.5039 -17.5039 -17.4671 -17.4671 -17.4467 -17.4467 -16.9858 -16.9858 -16.9835 -16.9835 -16.7403 -16.7403 -16.7399 -16.7399 -7.1374 -7.1374 -7.1043 -7.1043 -6.5889 -6.5889 -6.5499 -6.5499 -3.3147 -3.3147 -3.3008 -3.3008 -1.5751 -1.5751 -1.5539 -1.5539 -1.0578 -1.0578 -1.0373 -1.0373 5.3026 5.3026 5.6753 5.6753 6.4776 6.4776 6.6526 6.6526 6.9318 6.9318 7.0202 7.0202 7.1482 7.1482 7.5113 7.5113 7.7325 7.7325 7.8326 7.8326 7.9671 7.9671 8.2001 8.2001 12.0026 12.0026 12.8998 12.8998 13.0910 13.0910 14.2200 14.2200 14.2360 14.2360 14.3713 14.3713 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 0.0000 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 0.5132 0.0847 ( 4855 PWs) bands (ev): -38.2785 -38.2785 -38.2785 -38.2785 -17.5214 -17.5214 -17.5110 -17.5110 -17.4603 -17.4603 -17.4506 -17.4506 -16.9852 -16.9852 -16.9841 -16.9841 -16.7402 -16.7402 -16.7400 -16.7400 -7.1296 -7.1296 -7.1130 -7.1130 -6.5787 -6.5787 -6.5592 -6.5592 -3.3113 -3.3113 -3.3043 -3.3043 -1.5697 -1.5697 -1.5591 -1.5591 -1.0528 -1.0528 -1.0426 -1.0426 5.3828 5.3828 5.5662 5.5662 6.5132 6.5132 6.5995 6.5995 6.9520 6.9520 6.9961 6.9961 7.2700 7.2700 7.4553 7.4553 7.7596 7.7596 7.8094 7.8094 8.0100 8.0100 8.1324 8.1324 12.1409 12.1409 12.5019 12.5019 13.5091 13.5091 13.9632 13.9632 14.2725 14.2725 14.2999 14.2999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4835 PWs) bands (ev): -38.3147 -38.3147 -38.3147 -38.3147 -17.8378 -17.8378 -17.8278 -17.8278 -17.3278 -17.3278 -17.3185 -17.3185 -16.8646 -16.8646 -16.8613 -16.8613 -16.6744 -16.6744 -16.6743 -16.6743 -7.4351 -7.4351 -7.3435 -7.3435 -6.7318 -6.7318 -6.6293 -6.6293 -2.0710 -2.0710 -2.0634 -2.0634 -1.3387 -1.3387 -1.3341 -1.3341 -0.8143 -0.8143 -0.8076 -0.8076 6.0379 6.0379 6.1472 6.1472 6.2751 6.2751 6.3350 6.3350 6.5783 6.5783 6.5858 6.5858 7.5673 7.5673 7.8121 7.8121 8.1175 8.1175 8.1411 8.1411 8.4343 8.4343 8.4964 8.4964 13.3574 13.3574 13.5283 13.5283 13.7593 13.7593 13.9137 13.9137 13.9517 13.9517 14.1321 14.1321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0847 ( 4824 PWs) bands (ev): -38.3147 -38.3147 -38.3147 -38.3147 -17.8353 -17.8353 -17.8303 -17.8303 -17.3254 -17.3254 -17.3207 -17.3207 -16.8638 -16.8638 -16.8622 -16.8622 -16.6744 -16.6744 -16.6743 -16.6743 -7.4145 -7.4145 -7.3690 -7.3690 -6.7035 -6.7035 -6.6526 -6.6526 -2.0707 -2.0707 -2.0638 -2.0638 -1.3376 -1.3376 -1.3352 -1.3352 -0.8142 -0.8142 -0.8077 -0.8077 6.0554 6.0554 6.1078 6.1078 6.2995 6.2995 6.3326 6.3326 6.5808 6.5808 6.5855 6.5855 7.6141 7.6141 7.7317 7.7317 8.1435 8.1435 8.1514 8.1514 8.4465 8.4465 8.4791 8.4791 13.4035 13.4035 13.5008 13.5008 13.7170 13.7170 13.8088 13.8088 14.0614 14.0614 14.1453 14.1453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4843 PWs) bands (ev): -38.2970 -38.2970 -38.2970 -38.2970 -17.6801 -17.6801 -17.6751 -17.6751 -17.3652 -17.3652 -17.3621 -17.3621 -16.9334 -16.9334 -16.9311 -16.9311 -16.7325 -16.7325 -16.7319 -16.7319 -7.1168 -7.1168 -7.0770 -7.0770 -6.8020 -6.8020 -6.7637 -6.7637 -2.5762 -2.5762 -2.5566 -2.5566 -1.5289 -1.5289 -1.5111 -1.5111 -1.0497 -1.0497 -1.0442 -1.0442 5.9384 5.9384 6.1611 6.1611 6.3419 6.3419 6.3621 6.3621 6.7252 6.7252 6.7841 6.7841 7.2032 7.2032 7.3809 7.3809 7.7937 7.7937 7.8766 7.8766 8.3924 8.3924 8.5056 8.5056 13.0322 13.0322 13.5789 13.5789 13.8499 13.8499 14.0384 14.0384 14.0728 14.0728 14.5428 14.5428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0847 ( 4850 PWs) bands (ev): -38.2970 -38.2970 -38.2970 -38.2970 -17.6789 -17.6789 -17.6764 -17.6764 -17.3644 -17.3644 -17.3629 -17.3629 -16.9328 -16.9328 -16.9317 -16.9317 -16.7324 -16.7324 -16.7320 -16.7320 -7.1077 -7.1077 -7.0879 -7.0879 -6.7914 -6.7914 -6.7724 -6.7724 -2.5754 -2.5754 -2.5575 -2.5575 -1.5271 -1.5271 -1.5129 -1.5129 -1.0495 -1.0495 -1.0445 -1.0445 5.9986 5.9986 6.1262 6.1262 6.2930 6.2930 6.3368 6.3368 6.7714 6.7714 6.7902 6.7902 7.2368 7.2368 7.3299 7.3299 7.8243 7.8243 7.8655 7.8655 8.4175 8.4175 8.4749 8.4749 13.1210 13.1210 13.3570 13.3570 13.9524 13.9524 14.0079 14.0079 14.2540 14.2540 14.4964 14.4964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4851 PWs) bands (ev): -38.2814 -38.2814 -38.2814 -38.2814 -17.5408 -17.5408 -17.5334 -17.5334 -17.4309 -17.4309 -17.4236 -17.4236 -16.9731 -16.9731 -16.9715 -16.9715 -16.7667 -16.7667 -16.7661 -16.7661 -7.0468 -7.0468 -7.0273 -7.0273 -6.6878 -6.6878 -6.6681 -6.6681 -3.1032 -3.1032 -3.0805 -3.0805 -1.6426 -1.6426 -1.6187 -1.6187 -1.1486 -1.1486 -1.1331 -1.1331 5.6011 5.6011 5.8783 5.8783 6.3991 6.3991 6.4108 6.4108 6.9152 6.9152 7.0324 7.0324 7.2176 7.2176 7.3917 7.3917 7.5976 7.5976 7.6976 7.6976 8.2021 8.2021 8.2272 8.2272 12.5498 12.5498 13.2612 13.2612 13.5410 13.5410 14.1335 14.1335 14.2633 14.2633 14.6010 14.6010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491 0.0847 ( 4855 PWs) bands (ev): -38.2814 -38.2814 -38.2814 -38.2814 -17.5391 -17.5391 -17.5353 -17.5353 -17.4291 -17.4291 -17.4253 -17.4253 -16.9727 -16.9727 -16.9719 -16.9719 -16.7666 -16.7666 -16.7663 -16.7663 -7.0421 -7.0421 -7.0324 -7.0324 -6.6827 -6.6827 -6.6728 -6.6728 -3.1030 -3.1030 -3.0807 -3.0807 -1.6420 -1.6420 -1.6192 -1.6192 -1.1448 -1.1448 -1.1370 -1.1370 5.6586 5.6586 5.7940 5.7940 6.4032 6.4032 6.4313 6.4313 6.9421 6.9421 6.9967 6.9967 7.2665 7.2665 7.3393 7.3393 7.6396 7.6396 7.6813 7.6813 8.1983 8.1983 8.2180 8.2180 12.6603 12.6603 12.9563 12.9563 13.8717 13.8717 14.1275 14.1275 14.2524 14.2524 14.3785 14.3785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4861 PWs) bands (ev): -38.2752 -38.2752 -38.2752 -38.2752 -17.5034 -17.5034 -17.4710 -17.4710 -17.4669 -17.4669 -17.4362 -17.4362 -16.9847 -16.9847 -16.9825 -16.9825 -16.7766 -16.7766 -16.7762 -16.7762 -7.0920 -7.0920 -7.0504 -7.0504 -6.6043 -6.6043 -6.5546 -6.5546 -3.3120 -3.3120 -3.2853 -3.2853 -1.7004 -1.7004 -1.6742 -1.6742 -1.1604 -1.1604 -1.1371 -1.1371 5.4020 5.4020 5.7322 5.7322 6.4511 6.4511 6.4901 6.4901 7.0262 7.0262 7.0762 7.0762 7.2387 7.2387 7.4639 7.4639 7.5813 7.5813 7.7382 7.7382 7.9187 7.9187 8.1110 8.1110 12.3645 12.3645 13.1000 13.1000 13.3668 13.3668 14.2812 14.2812 14.3206 14.3206 14.5011 14.5011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0847 ( 4844 PWs) bands (ev): -38.2752 -38.2752 -38.2752 -38.2752 -17.4988 -17.4988 -17.4858 -17.4858 -17.4526 -17.4526 -17.4402 -17.4402 -16.9841 -16.9841 -16.9830 -16.9830 -16.7764 -16.7764 -16.7762 -16.7762 -7.0824 -7.0824 -7.0616 -7.0616 -6.5911 -6.5911 -6.5662 -6.5662 -3.3109 -3.3109 -3.2864 -3.2864 -1.6999 -1.6999 -1.6746 -1.6746 -1.1547 -1.1547 -1.1429 -1.1429 5.4709 5.4709 5.6324 5.6324 6.4707 6.4707 6.4956 6.4956 7.0374 7.0374 7.0595 7.0595 7.3159 7.3159 7.4261 7.4261 7.5927 7.5927 7.6739 7.6739 7.9787 7.9787 8.0735 8.0735 12.4800 12.4800 12.7866 12.7866 13.7010 13.7010 14.1039 14.1039 14.3003 14.3003 14.3564 14.3564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4871 PWs) bands (ev): -38.2826 -38.2826 -38.2826 -38.2826 -17.5479 -17.5479 -17.5459 -17.5459 -17.4061 -17.4061 -17.4030 -17.4030 -16.9575 -16.9575 -16.9574 -16.9574 -16.7997 -16.7997 -16.7988 -16.7988 -6.8752 -6.8752 -6.8647 -6.8647 -6.8579 -6.8579 -6.8468 -6.8468 -2.9287 -2.9287 -2.8892 -2.8892 -1.7694 -1.7694 -1.7256 -1.7256 -1.2261 -1.2261 -1.2136 -1.2136 6.0616 6.0616 6.0731 6.0731 6.0877 6.0877 6.3821 6.3821 6.8440 6.8440 6.8901 6.8901 7.2872 7.2872 7.3544 7.3544 7.4313 7.4313 7.6197 7.6197 8.1919 8.1919 8.3711 8.3711 13.2058 13.2058 13.4092 13.4092 14.0613 14.0613 14.0750 14.0750 14.6257 14.6257 14.6633 14.6633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0847 ( 4862 PWs) bands (ev): -38.2826 -38.2826 -38.2826 -38.2826 -17.5475 -17.5475 -17.5463 -17.5463 -17.4055 -17.4055 -17.4036 -17.4036 -16.9575 -16.9575 -16.9573 -16.9573 -16.7995 -16.7995 -16.7989 -16.7989 -6.8737 -6.8737 -6.8680 -6.8680 -6.8555 -6.8555 -6.8474 -6.8474 -2.9287 -2.9287 -2.8892 -2.8892 -1.7693 -1.7693 -1.7256 -1.7256 -1.2236 -1.2236 -1.2161 -1.2161 6.0138 6.0138 6.0327 6.0327 6.2182 6.2182 6.3430 6.3430 6.8733 6.8733 6.9018 6.9018 7.2417 7.2417 7.2479 7.2479 7.5411 7.5411 7.6091 7.6091 8.2415 8.2415 8.3309 8.3309 13.2491 13.2491 13.3498 13.3498 14.0691 14.0691 14.0753 14.0753 14.6800 14.6800 14.7116 14.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4854 PWs) bands (ev): -38.2731 -38.2731 -38.2731 -38.2731 -17.4739 -17.4739 -17.4554 -17.4554 -17.4343 -17.4343 -17.4160 -17.4160 -16.9746 -16.9746 -16.9731 -16.9731 -16.8422 -16.8422 -16.8417 -16.8417 -6.9427 -6.9427 -6.8989 -6.8989 -6.7214 -6.7214 -6.6732 -6.6732 -3.1225 -3.1225 -3.0616 -3.0616 -2.0657 -2.0657 -2.0002 -2.0002 -1.2296 -1.2296 -1.2170 -1.2170 5.8331 5.8331 6.0082 6.0082 6.2403 6.2403 6.3923 6.3923 6.7629 6.7629 6.9372 6.9372 7.2563 7.2563 7.4461 7.4461 7.4957 7.4957 7.6594 7.6594 7.9337 7.9337 8.0788 8.0788 13.1015 13.1015 13.1063 13.1063 14.2977 14.2977 14.3079 14.3079 14.5815 14.5815 14.6321 14.6321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0847 ( 4861 PWs) bands (ev): -38.2731 -38.2731 -38.2731 -38.2731 -17.4715 -17.4715 -17.4605 -17.4605 -17.4296 -17.4296 -17.4182 -17.4182 -16.9743 -16.9743 -16.9734 -16.9734 -16.8421 -16.8421 -16.8418 -16.8418 -6.9333 -6.9333 -6.9118 -6.9118 -6.7076 -6.7076 -6.6835 -6.6835 -3.1224 -3.1224 -3.0617 -3.0617 -2.0656 -2.0656 -2.0004 -2.0004 -1.2275 -1.2275 -1.2190 -1.2190 5.8576 5.8576 5.9365 5.9365 6.3105 6.3105 6.3805 6.3805 6.8080 6.8080 6.8917 6.8917 7.2809 7.2809 7.3468 7.3468 7.5729 7.5729 7.6272 7.6272 7.9806 7.9806 8.0502 8.0502 13.0978 13.0978 13.1096 13.1096 14.2659 14.2659 14.3030 14.3030 14.6148 14.6148 14.6509 14.6509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4857 PWs) bands (ev): -38.2698 -38.2698 -38.2698 -38.2698 -17.4478 -17.4478 -17.4292 -17.4292 -17.4222 -17.4222 -17.4022 -17.4022 -16.9765 -16.9765 -16.9748 -16.9748 -16.8811 -16.8811 -16.8806 -16.8806 -6.8213 -6.8213 -6.8116 -6.8116 -6.7699 -6.7699 -6.7531 -6.7531 -3.0313 -3.0313 -2.9063 -2.9063 -2.4198 -2.4198 -2.2908 -2.2908 -1.2291 -1.2291 -1.2220 -1.2220 6.1608 6.1608 6.1634 6.1634 6.3012 6.3012 6.3707 6.3707 6.3794 6.3794 6.5540 6.5540 7.4731 7.4731 7.4796 7.4796 7.6239 7.6239 7.6813 7.6813 7.7060 7.7060 7.9378 7.9378 12.9761 12.9761 13.2922 13.2922 14.4757 14.4757 14.4988 14.4988 14.5274 14.5274 14.5450 14.5450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0847 ( 4842 PWs) bands (ev): -38.2698 -38.2698 -38.2698 -38.2698 -17.4478 -17.4478 -17.4292 -17.4292 -17.4222 -17.4222 -17.4023 -17.4023 -16.9765 -16.9765 -16.9748 -16.9748 -16.8810 -16.8810 -16.8807 -16.8807 -6.8212 -6.8212 -6.8114 -6.8114 -6.7698 -6.7698 -6.7531 -6.7531 -3.0312 -3.0312 -2.9063 -2.9063 -2.4198 -2.4198 -2.2908 -2.2908 -1.2291 -1.2291 -1.2220 -1.2220 6.1221 6.1221 6.1283 6.1283 6.3549 6.3549 6.4279 6.4279 6.4318 6.4318 6.4798 6.4798 7.4223 7.4223 7.4270 7.4270 7.7134 7.7134 7.7148 7.7148 7.7396 7.7396 7.8683 7.8683 13.0484 13.0484 13.2057 13.2057 14.4867 14.4867 14.5077 14.5077 14.5138 14.5138 14.5335 14.5335 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 0.0000 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 11.4202 ev ! total energy = -444.75221236 Ry Harris-Foulkes estimate = -444.75221236 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -151.21438293 Ry hartree contribution = 109.53373512 Ry xc contribution = -104.21674358 Ry ewald contribution = -298.85482096 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file RbScO2.save init_run : 6.29s CPU 21.37s WALL ( 1 calls) electrons : 310.28s CPU 316.34s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 5.04s WALL ( 1 calls) potinit : 0.53s CPU 2.14s WALL ( 1 calls) Called by electrons: c_bands : 273.05s CPU 276.98s WALL ( 20 calls) sum_band : 28.49s CPU 29.14s WALL ( 20 calls) v_of_rho : 0.25s CPU 1.12s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.23s CPU 0.75s WALL ( 21 calls) newd : 8.21s CPU 8.33s WALL ( 21 calls) mix_rho : 0.50s CPU 1.25s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.53s WALL ( 984 calls) cegterg : 266.24s CPU 269.91s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.28s CPU 3.40s WALL ( 480 calls) addusdens : 3.14s CPU 3.13s WALL ( 20 calls) Called by *egterg: h_psi : 108.93s CPU 111.67s WALL ( 2482 calls) s_psi : 14.16s CPU 14.26s WALL ( 2482 calls) g_psi : 0.21s CPU 0.27s WALL ( 1978 calls) cdiaghg : 96.23s CPU 96.31s WALL ( 2458 calls) cegterg:over : 23.24s CPU 23.61s WALL ( 1978 calls) cegterg:upda : 4.75s CPU 5.31s WALL ( 1978 calls) cegterg:last : 1.97s CPU 2.10s WALL ( 480 calls) Called by h_psi: h_psi:vloc : 81.14s CPU 82.63s WALL ( 2482 calls) h_psi:vnl : 27.68s CPU 28.60s WALL ( 2482 calls) add_vuspsi : 10.31s CPU 11.21s WALL ( 2482 calls) General routines calbec : 23.58s CPU 23.55s WALL ( 2962 calls) fft : 1.13s CPU 2.36s WALL ( 635 calls) ffts : 0.14s CPU 0.27s WALL ( 164 calls) fftw : 89.91s CPU 91.51s WALL ( 479720 calls) interpolate : 0.45s CPU 0.60s WALL ( 164 calls) Parallel routines fft_scatter : 61.56s CPU 62.59s WALL ( 480519 calls) PWSCF : 5m28.16s CPU 6m27.87s WALL This run was terminated on: 4:13:56 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=