Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:22:32 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 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 28 14 4 2846 1020 164 Max 29 15 5 2867 1043 183 Sum 1039 517 163 102947 37055 6137 bravais-lattice index = 14 lattice parameter (alat) = 6.1049 a.u. unit-cell volume = 754.9400 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 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)= 6.104949 celldm(2)= 1.000000 celldm(3)= 3.831208 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 3.831208 ) 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 0.261014 ) PseudoPot. # 1 for O read from file: /users/gautes/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: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 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 ) ( -1.9156039 ) 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 ) ( 1.9156039 ) 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 ) ( -1.9156039 ) 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 ) ( -1.9156039 ) 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 ) ( 1.9156039 ) 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 ) ( 1.9156039 ) 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 ) ( 1.9156039 ) 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 ) ( -1.9156039 ) 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 ) ( 1.9156039 ) 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 ) ( 1.9156039 ) 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 ) ( -1.9156039 ) 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 ) ( -1.9156039 ) 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= 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 0.0870048), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0870048), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0870048), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0870048), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0870048), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0870048), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0870048), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0870048), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0870048), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0870048), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0870048), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0870048), 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: 102947 G-vectors FFT dimensions: ( 40, 40, 150) Smooth grid: 37055 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 272, 82) NL pseudopotentials 0.40 Mb ( 136, 192) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2865) G-vector shells 0.01 Mb ( 1379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 272, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 0.98 Mb ( 8000, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 67.99407, renormalised to 68.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 54.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 10.1 secs total energy = -493.33172786 Ry Harris-Foulkes estimate = -495.26082250 Ry estimated scf accuracy < 2.47329379 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 5.5 total cpu time spent up to now is 17.2 secs total energy = -492.87928383 Ry Harris-Foulkes estimate = -496.36313793 Ry estimated scf accuracy < 9.35685232 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.8 total cpu time spent up to now is 23.8 secs total energy = -494.76839811 Ry Harris-Foulkes estimate = -494.81851863 Ry estimated scf accuracy < 0.16439543 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.7 total cpu time spent up to now is 27.6 secs total energy = -494.74031873 Ry Harris-Foulkes estimate = -494.77613864 Ry estimated scf accuracy < 0.06820584 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 4.6 total cpu time spent up to now is 35.1 secs total energy = -494.76978232 Ry Harris-Foulkes estimate = -494.77405863 Ry estimated scf accuracy < 0.02019815 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 1.1 total cpu time spent up to now is 38.4 secs total energy = -494.76696498 Ry Harris-Foulkes estimate = -494.77066538 Ry estimated scf accuracy < 0.01211716 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.3 total cpu time spent up to now is 43.4 secs total energy = -494.76886025 Ry Harris-Foulkes estimate = -494.76896644 Ry estimated scf accuracy < 0.00060839 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 5.2 total cpu time spent up to now is 49.8 secs total energy = -494.76892996 Ry Harris-Foulkes estimate = -494.76910310 Ry estimated scf accuracy < 0.00049156 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 53.1 secs total energy = -494.76888786 Ry Harris-Foulkes estimate = -494.76895771 Ry estimated scf accuracy < 0.00013498 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 4.1 total cpu time spent up to now is 59.7 secs total energy = -494.76897925 Ry Harris-Foulkes estimate = -494.76901327 Ry estimated scf accuracy < 0.00011298 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 63.0 secs total energy = -494.76896804 Ry Harris-Foulkes estimate = -494.76898323 Ry estimated scf accuracy < 0.00004106 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 4.2 total cpu time spent up to now is 68.6 secs total energy = -494.76898664 Ry Harris-Foulkes estimate = -494.76898667 Ry estimated scf accuracy < 0.00000520 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-09, avg # of iterations = 1.2 total cpu time spent up to now is 71.9 secs total energy = -494.76898545 Ry Harris-Foulkes estimate = -494.76898672 Ry estimated scf accuracy < 0.00000499 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-09, avg # of iterations = 1.0 total cpu time spent up to now is 75.2 secs total energy = -494.76898529 Ry Harris-Foulkes estimate = -494.76898565 Ry estimated scf accuracy < 0.00000180 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.7 total cpu time spent up to now is 79.6 secs total energy = -494.76898545 Ry Harris-Foulkes estimate = -494.76898552 Ry estimated scf accuracy < 0.00000033 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-10, avg # of iterations = 4.5 total cpu time spent up to now is 85.2 secs total energy = -494.76898554 Ry Harris-Foulkes estimate = -494.76898555 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-11, avg # of iterations = 3.8 total cpu time spent up to now is 90.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4607 PWs) bands (ev): -39.6828 -39.6828 -39.6828 -39.6828 -18.6314 -18.6314 -18.6303 -18.6303 -18.1212 -18.1212 -18.1206 -18.1206 -17.9373 -17.9373 -17.9373 -17.9373 -9.3376 -9.3376 -9.2051 -9.2051 -8.2579 -8.2579 -8.0814 -8.0814 2.5926 2.5926 3.9585 3.9585 4.0001 4.0001 4.4645 4.4645 4.5925 4.5925 4.6620 4.6620 4.7183 4.7183 5.0214 5.0214 5.0370 5.0370 5.1366 5.1366 5.2318 5.2318 5.3585 5.3585 5.6042 5.6042 5.6872 5.6872 5.6881 5.6881 6.0859 6.0859 6.3677 6.3677 6.5698 6.5698 7.1348 7.1348 7.1686 7.1686 7.7760 7.7760 7.8703 7.8703 10.4850 10.4850 11.9373 11.9373 12.4971 12.4971 12.4976 12.4976 12.5014 12.5014 12.5022 12.5022 12.8109 12.8109 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 0.0000 0.0870 ( 4571 PWs) bands (ev): -39.6828 -39.6828 -39.6828 -39.6828 -18.6310 -18.6310 -18.6306 -18.6306 -18.1209 -18.1209 -18.1207 -18.1207 -17.9373 -17.9373 -17.9372 -17.9372 -9.3080 -9.3080 -9.2423 -9.2423 -8.2098 -8.2098 -8.1221 -8.1221 2.7685 2.7685 3.2639 3.2639 4.4993 4.4993 4.4995 4.4995 4.6586 4.6586 4.6938 4.6938 4.8359 4.8359 4.8430 4.8430 5.0199 5.0199 5.2084 5.2084 5.2284 5.2284 5.6486 5.6486 5.6879 5.6879 5.6884 5.6884 5.7408 5.7408 5.8263 5.8263 6.0943 6.0943 6.2619 6.2619 7.3637 7.3637 7.4350 7.4350 7.6595 7.6595 7.7493 7.7493 10.8233 10.8233 11.5216 11.5216 12.4986 12.4986 12.4988 12.4988 12.5007 12.5007 12.5011 12.5011 12.9388 12.9388 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 0.1283-0.0000 ( 4608 PWs) bands (ev): -39.6760 -39.6760 -39.6760 -39.6760 -18.6337 -18.6337 -18.6329 -18.6329 -18.1470 -18.1470 -18.1465 -18.1465 -17.9773 -17.9773 -17.9773 -17.9773 -9.2208 -9.2208 -9.0864 -9.0864 -8.3066 -8.3066 -8.1341 -8.1341 2.6911 2.6911 3.7869 3.7869 4.1248 4.1248 4.3527 4.3527 4.5819 4.5819 4.6293 4.6293 4.7991 4.7991 5.0826 5.0826 5.1161 5.1161 5.2348 5.2348 5.2498 5.2498 5.5021 5.5021 5.6084 5.6084 5.7212 5.7212 5.7492 5.7492 6.1044 6.1044 6.4793 6.4793 6.6834 6.6834 6.7894 6.7894 7.0329 7.0329 7.5655 7.5655 7.7429 7.7429 10.6610 10.6610 11.6921 11.6921 12.4676 12.4676 12.5909 12.5909 12.6630 12.6630 12.6725 12.6725 12.9801 12.9801 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 0.1283 0.0870 ( 4609 PWs) bands (ev): -39.6760 -39.6760 -39.6760 -39.6760 -18.6335 -18.6335 -18.6331 -18.6331 -18.1469 -18.1469 -18.1466 -18.1466 -17.9773 -17.9773 -17.9773 -17.9773 -9.1913 -9.1913 -9.1249 -9.1249 -8.2587 -8.2587 -8.1731 -8.1731 2.8521 2.8521 3.2968 3.2968 4.3945 4.3945 4.4468 4.4468 4.6364 4.6364 4.6627 4.6627 4.8084 4.8084 4.8961 4.8961 5.1436 5.1436 5.2331 5.2331 5.3500 5.3500 5.6929 5.6929 5.7161 5.7161 5.7401 5.7401 5.7640 5.7640 5.9174 5.9174 6.1766 6.1766 6.3741 6.3741 7.1079 7.1079 7.3112 7.3112 7.4390 7.4390 7.6238 7.6238 10.9320 10.9320 11.4459 11.4459 12.4845 12.4845 12.5377 12.5377 12.6655 12.6655 12.6703 12.6703 13.0532 13.0532 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 0.2566-0.0000 ( 4640 PWs) bands (ev): -39.6586 -39.6586 -39.6586 -39.6586 -18.6626 -18.6626 -18.6622 -18.6622 -18.2206 -18.2206 -18.2203 -18.2203 -18.0400 -18.0400 -18.0399 -18.0399 -8.9432 -8.9432 -8.8039 -8.8039 -8.4150 -8.4150 -8.2515 -8.2515 2.9255 2.9255 3.5317 3.5317 4.0579 4.0579 4.4493 4.4493 4.6308 4.6308 4.6703 4.6703 4.8077 4.8077 5.0042 5.0042 5.1923 5.1923 5.2984 5.2984 5.3459 5.3459 5.3715 5.3715 5.8325 5.8325 5.8964 5.8964 5.9672 5.9672 6.2461 6.2461 6.5803 6.5803 6.5918 6.5918 6.7679 6.7679 7.0543 7.0543 7.1519 7.1519 7.5327 7.5327 11.0384 11.0384 11.2755 11.2755 12.3628 12.3628 12.6041 12.6041 13.0354 13.0354 13.0532 13.0532 13.1422 13.1422 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 0.2566 0.0870 ( 4625 PWs) bands (ev): -39.6586 -39.6586 -39.6586 -39.6586 -18.6625 -18.6625 -18.6623 -18.6623 -18.2205 -18.2205 -18.2203 -18.2203 -18.0400 -18.0400 -18.0399 -18.0399 -8.9151 -8.9151 -8.8476 -8.8476 -8.3653 -8.3653 -8.2856 -8.2856 3.0384 3.0384 3.3229 3.3229 4.1413 4.1413 4.3414 4.3414 4.7212 4.7212 4.7729 4.7729 4.8579 4.8579 5.0029 5.0029 5.0590 5.0590 5.2159 5.2159 5.3654 5.3654 5.6117 5.6117 5.6907 5.6907 5.8896 5.8896 5.9212 5.9212 6.1914 6.1914 6.5774 6.5774 6.6720 6.6720 6.9278 6.9278 7.0166 7.0166 7.1256 7.1256 7.4221 7.4221 11.1209 11.1209 11.2382 11.2382 12.4131 12.4131 12.5338 12.5338 13.0400 13.0400 13.0489 13.0489 13.1767 13.1767 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 0.3849-0.0000 ( 4650 PWs) bands (ev): -39.6388 -39.6388 -39.6388 -39.6388 -18.7455 -18.7455 -18.7451 -18.7451 -18.2824 -18.2824 -18.2822 -18.2822 -18.0717 -18.0717 -18.0715 -18.0715 -8.7607 -8.7607 -8.6162 -8.6162 -8.4081 -8.4081 -8.2523 -8.2523 3.1209 3.1209 3.4648 3.4648 3.7864 3.7864 4.1597 4.1597 4.6847 4.6847 4.7779 4.7779 4.8778 4.8778 4.9375 4.9375 4.9657 4.9657 5.1970 5.1970 5.4046 5.4046 5.4952 5.4952 5.7088 5.7088 6.1433 6.1433 6.1739 6.1739 6.5299 6.5299 6.6543 6.6543 6.8185 6.8185 6.9046 6.9046 7.2464 7.2464 7.3665 7.3665 7.5837 7.5837 10.9609 10.9609 11.5183 11.5183 12.2387 12.2387 12.5705 12.5705 13.1732 13.1732 13.1863 13.1863 13.3850 13.3850 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 0.3849 0.0870 ( 4645 PWs) bands (ev): -39.6388 -39.6388 -39.6388 -39.6388 -18.7454 -18.7454 -18.7452 -18.7452 -18.2824 -18.2824 -18.2823 -18.2823 -18.0716 -18.0716 -18.0716 -18.0716 -8.7341 -8.7341 -8.6665 -8.6665 -8.3550 -8.3550 -8.2818 -8.2818 3.1711 3.1711 3.3182 3.3182 4.0019 4.0019 4.2514 4.2514 4.5195 4.5195 4.7209 4.7209 4.7537 4.7537 4.8233 4.8233 4.9633 4.9633 5.0557 5.0557 5.6985 5.6985 5.7458 5.7458 5.8897 5.8897 6.0872 6.0872 6.1774 6.1774 6.2347 6.2347 6.6484 6.6484 6.7181 6.7181 7.0115 7.0115 7.2626 7.2626 7.3993 7.3993 7.5368 7.5368 11.0904 11.0904 11.3623 11.3623 12.3398 12.3398 12.4989 12.4989 13.1789 13.1789 13.1851 13.1851 13.3897 13.3964 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 0.5132-0.0000 ( 4646 PWs) bands (ev): -39.6258 -39.6258 -39.6258 -39.6258 -18.8244 -18.8244 -18.8237 -18.8237 -18.3044 -18.3044 -18.3041 -18.3041 -18.0801 -18.0801 -18.0800 -18.0800 -8.7951 -8.7951 -8.6521 -8.6521 -8.2501 -8.2501 -8.0933 -8.0933 3.1437 3.1437 3.4551 3.4551 3.5520 3.5520 4.1110 4.1110 4.5225 4.5225 4.6890 4.6890 4.7450 4.7450 4.8566 4.8566 5.1193 5.1193 5.1468 5.1468 5.5385 5.5385 5.5959 5.5959 5.6360 5.6360 6.3350 6.3350 6.3746 6.3746 6.4189 6.4189 6.5937 6.5937 6.8055 6.8055 7.1892 7.1892 7.3209 7.3209 7.8391 7.8391 8.2059 8.2059 11.1860 11.1860 11.7383 11.7383 12.1338 12.1338 12.6704 12.6704 13.1821 13.1821 13.3572 13.3573 13.5727 13.5738 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 0.5132 0.0870 ( 4654 PWs) bands (ev): -39.6258 -39.6258 -39.6258 -39.6258 -18.8242 -18.8242 -18.8239 -18.8239 -18.3043 -18.3043 -18.3042 -18.3042 -18.0801 -18.0801 -18.0801 -18.0801 -8.7660 -8.7660 -8.6965 -8.6965 -8.2023 -8.2023 -8.1259 -8.1259 3.1713 3.1713 3.2792 3.2792 3.8249 3.8249 4.1091 4.1091 4.4664 4.4664 4.6876 4.6876 4.7321 4.7321 4.7633 4.7633 4.9141 4.9141 5.0169 5.0169 5.7787 5.7787 5.8227 5.8227 5.8749 5.8749 6.1368 6.1368 6.3514 6.3514 6.3722 6.3722 6.6039 6.6039 6.8925 6.8925 7.0019 7.0019 7.2138 7.2138 8.0103 8.0103 8.1658 8.1658 11.2888 11.2888 11.5384 11.5384 12.3356 12.3356 12.5783 12.5783 13.2139 13.2139 13.2989 13.2989 13.5748 13.5760 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 = 0.1111 0.1925-0.0000 ( 4631 PWs) bands (ev): -39.6639 -39.6639 -39.6639 -39.6639 -18.6488 -18.6488 -18.6483 -18.6483 -18.1958 -18.1958 -18.1954 -18.1954 -18.0300 -18.0300 -18.0300 -18.0300 -9.0199 -9.0199 -8.8821 -8.8821 -8.3889 -8.3889 -8.2229 -8.2229 2.8604 2.8604 3.5866 3.5866 4.1490 4.1490 4.3512 4.3512 4.6046 4.6046 4.7311 4.7311 4.8803 4.8803 5.0390 5.0390 5.1355 5.1355 5.2232 5.2232 5.2780 5.2780 5.4168 5.4168 5.7755 5.7755 5.8370 5.8370 6.0113 6.0113 6.3283 6.3283 6.3624 6.3624 6.5571 6.5571 6.7972 6.7972 6.9746 6.9746 7.2768 7.2768 7.5539 7.5539 10.9381 10.9381 11.3967 11.3967 12.5380 12.5380 12.7049 12.7049 12.7439 12.7439 12.8042 12.8042 13.1890 13.1890 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 = 0.1111 0.1925 0.0870 ( 4619 PWs) bands (ev): -39.6639 -39.6639 -39.6639 -39.6639 -18.6487 -18.6487 -18.6484 -18.6484 -18.1957 -18.1957 -18.1955 -18.1955 -18.0300 -18.0300 -18.0299 -18.0299 -8.9912 -8.9912 -8.9238 -8.9238 -8.3401 -8.3401 -8.2586 -8.2586 2.9895 2.9895 3.3236 3.3236 4.2057 4.2057 4.3371 4.3371 4.6826 4.6826 4.8139 4.8139 4.9435 4.9435 5.0231 5.0231 5.0603 5.0603 5.2192 5.2192 5.2895 5.2895 5.5436 5.5436 5.7089 5.7089 5.8240 5.8240 5.8766 5.8766 6.1681 6.1681 6.4538 6.4538 6.6496 6.6496 6.8739 6.8739 7.0998 7.0998 7.1747 7.1747 7.4411 7.4411 11.0794 11.0794 11.3084 11.3084 12.5664 12.5664 12.6483 12.6483 12.7638 12.7638 12.7934 12.7934 13.2175 13.2175 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 = 0.1111 0.3208-0.0000 ( 4650 PWs) bands (ev): -39.6453 -39.6453 -39.6453 -39.6453 -18.7043 -18.7043 -18.7041 -18.7041 -18.2591 -18.2591 -18.2589 -18.2589 -18.0816 -18.0816 -18.0815 -18.0815 -8.7489 -8.7489 -8.6055 -8.6055 -8.4803 -8.4803 -8.3232 -8.3232 3.0994 3.0994 3.4509 3.4509 3.9750 3.9750 4.2653 4.2653 4.6814 4.6814 4.7760 4.7760 4.8668 4.8668 5.0253 5.0253 5.1202 5.1202 5.1909 5.1909 5.2238 5.2238 5.5600 5.5600 5.7726 5.7726 5.8903 5.8903 5.9935 5.9935 6.4766 6.4766 6.5902 6.5902 6.6843 6.6843 6.9452 6.9452 7.2370 7.2370 7.2911 7.2911 7.3380 7.3380 11.0866 11.0866 11.3718 11.3718 12.4812 12.4812 12.6829 12.6829 12.9207 12.9207 12.9983 12.9983 13.3810 13.3810 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 = 0.1111 0.3208 0.0870 ( 4646 PWs) bands (ev): -39.6453 -39.6453 -39.6453 -39.6453 -18.7043 -18.7043 -18.7041 -18.7041 -18.2590 -18.2590 -18.2589 -18.2589 -18.0816 -18.0816 -18.0815 -18.0815 -8.7246 -8.7246 -8.6605 -8.6605 -8.4219 -8.4219 -8.3509 -8.3509 3.1655 3.1655 3.3312 3.3312 4.0948 4.0948 4.3524 4.3524 4.5285 4.5285 4.7521 4.7521 4.8126 4.8126 4.9186 4.9186 5.0842 5.0842 5.1356 5.1356 5.4446 5.4446 5.6592 5.6592 5.7394 5.7394 6.0205 6.0205 6.0820 6.0820 6.1865 6.1865 6.6012 6.6012 6.7588 6.7588 6.9980 6.9980 7.2275 7.2275 7.2624 7.2624 7.2860 7.2860 11.1623 11.1623 11.3046 11.3046 12.5379 12.5379 12.6385 12.6385 12.9411 12.9411 12.9794 12.9794 13.3834 13.3834 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 = 0.1111 0.4491-0.0000 ( 4660 PWs) bands (ev): -39.6289 -39.6289 -39.6289 -39.6289 -18.7844 -18.7844 -18.7840 -18.7840 -18.2975 -18.2975 -18.2972 -18.2972 -18.1058 -18.1058 -18.1057 -18.1057 -8.7139 -8.7139 -8.5684 -8.5684 -8.3582 -8.3582 -8.2040 -8.2040 3.2188 3.2188 3.4948 3.4948 3.6844 3.6844 4.0909 4.0909 4.6537 4.6537 4.7183 4.7183 4.8385 4.8385 4.9292 4.9292 5.0435 5.0435 5.1421 5.1421 5.2581 5.2581 5.6390 5.6390 5.7738 5.7738 6.1284 6.1284 6.1903 6.1903 6.3398 6.3398 6.6241 6.6241 6.7822 6.7822 7.1516 7.1516 7.3288 7.3288 7.5608 7.5608 8.0340 8.0340 11.2300 11.2300 11.7431 11.7431 12.3217 12.3217 12.6810 12.6810 13.0917 13.0917 13.1179 13.1179 13.4949 13.4949 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 = 0.1111 0.4491 0.0870 ( 4651 PWs) bands (ev): -39.6289 -39.6289 -39.6289 -39.6289 -18.7843 -18.7843 -18.7840 -18.7840 -18.2974 -18.2974 -18.2972 -18.2972 -18.1058 -18.1058 -18.1057 -18.1057 -8.6870 -8.6870 -8.6188 -8.6188 -8.3057 -8.3057 -8.2331 -8.2331 3.2438 3.2438 3.3471 3.3471 3.9342 3.9342 4.1585 4.1585 4.5117 4.5117 4.6747 4.6747 4.7448 4.7448 4.8034 4.8034 4.9644 4.9644 5.0153 5.0153 5.6414 5.6414 5.8149 5.8149 5.8975 5.8975 6.0394 6.0394 6.1895 6.1895 6.2651 6.2651 6.6074 6.6074 6.8125 6.8125 7.0117 7.0117 7.1703 7.1703 7.7917 7.7917 7.9780 7.9780 11.3444 11.3444 11.5921 11.5921 12.4343 12.4343 12.6044 12.6044 13.1047 13.1047 13.1167 13.1167 13.5059 13.5059 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 = 0.1111 0.5774-0.0000 ( 4649 PWs) bands (ev): -39.6224 -39.6224 -39.6224 -39.6224 -18.8220 -18.8220 -18.8213 -18.8213 -18.3097 -18.3097 -18.3094 -18.3094 -18.1106 -18.1106 -18.1105 -18.1105 -8.7479 -8.7479 -8.6042 -8.6042 -8.2618 -8.2618 -8.1060 -8.1060 3.2198 3.2198 3.5099 3.5099 3.5640 3.5640 4.1092 4.1092 4.5282 4.5282 4.6993 4.6993 4.7740 4.7740 4.8858 4.8858 4.9810 4.9810 5.2301 5.2301 5.2753 5.2753 5.6202 5.6202 5.9235 5.9235 6.1759 6.1759 6.2870 6.2870 6.3380 6.3380 6.5706 6.5706 6.7603 6.7603 7.1281 7.1281 7.3332 7.3332 8.0399 8.0399 8.2647 8.2647 11.4426 11.4426 12.1683 12.1683 12.2456 12.2456 12.7987 12.7987 13.1491 13.1491 13.4396 13.4396 13.4978 13.4980 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 = 0.1111 0.5774 0.0870 ( 4665 PWs) bands (ev): -39.6224 -39.6224 -39.6224 -39.6224 -18.8218 -18.8218 -18.8215 -18.8215 -18.3097 -18.3097 -18.3095 -18.3095 -18.1106 -18.1106 -18.1105 -18.1105 -8.7193 -8.7193 -8.6499 -8.6499 -8.2131 -8.2131 -8.1377 -8.1377 3.2410 3.2410 3.3347 3.3347 3.8340 3.8340 4.1020 4.1020 4.4696 4.4696 4.7072 4.7072 4.7339 4.7339 4.7950 4.7950 4.9143 4.9143 4.9764 4.9764 5.6949 5.6949 5.7829 5.7829 5.9399 5.9399 6.0334 6.0334 6.2903 6.2903 6.3155 6.3155 6.6253 6.6253 6.7939 6.7939 7.0636 7.0636 7.1732 7.1732 8.1485 8.1485 8.2463 8.2463 11.5442 11.5442 11.8216 11.8216 12.5735 12.5735 12.7587 12.7587 13.2093 13.2093 13.3859 13.3859 13.4655 13.4655 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 = 0.2222 0.3849-0.0000 ( 4659 PWs) bands (ev): -39.6301 -39.6301 -39.6301 -39.6301 -18.7563 -18.7563 -18.7559 -18.7559 -18.2898 -18.2898 -18.2895 -18.2895 -18.1354 -18.1354 -18.1353 -18.1353 -8.5612 -8.5612 -8.5205 -8.5205 -8.4096 -8.4096 -8.3721 -8.3721 3.3159 3.3159 3.4273 3.4273 3.9657 3.9657 4.0096 4.0096 4.6266 4.6266 4.7938 4.7938 4.8220 4.8220 5.0646 5.0646 5.0957 5.0957 5.1402 5.1402 5.2324 5.2324 5.6494 5.6494 5.6620 5.6620 5.8590 5.8590 6.0179 6.0179 6.3270 6.3270 6.6061 6.6061 6.8524 6.8524 7.0146 7.0146 7.3507 7.3507 7.4965 7.4965 7.9637 7.9637 11.3460 11.3460 11.7679 11.7679 12.6013 12.6013 12.6175 12.6175 12.8731 12.8731 13.1041 13.1041 13.4585 13.4585 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 = 0.2222 0.3849 0.0870 ( 4656 PWs) bands (ev): -39.6301 -39.6301 -39.6301 -39.6301 -18.7562 -18.7562 -18.7559 -18.7559 -18.2898 -18.2898 -18.2895 -18.2895 -18.1354 -18.1354 -18.1353 -18.1353 -8.5535 -8.5535 -8.5318 -8.5318 -8.3992 -8.3992 -8.3789 -8.3789 3.3193 3.3193 3.3695 3.3695 4.1142 4.1142 4.1364 4.1364 4.6023 4.6023 4.6250 4.6250 4.6861 4.6861 4.7849 4.7849 5.0989 5.0989 5.1450 5.1450 5.5496 5.5496 5.6980 5.6980 5.7509 5.7509 5.9598 5.9598 6.0466 6.0466 6.2626 6.2626 6.5690 6.5690 6.8059 6.8059 6.9557 6.9557 7.1707 7.1707 7.7275 7.7275 7.9078 7.9078 11.4476 11.4476 11.6566 11.6566 12.6069 12.6069 12.6145 12.6145 12.9417 12.9417 13.0547 13.0547 13.4836 13.4836 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 = 0.2222 0.5132-0.0000 ( 4657 PWs) bands (ev): -39.6201 -39.6201 -39.6201 -39.6201 -18.7882 -18.7882 -18.7878 -18.7878 -18.3208 -18.3208 -18.3204 -18.3204 -18.1602 -18.1602 -18.1601 -18.1601 -8.6043 -8.6043 -8.4572 -8.4572 -8.3796 -8.3796 -8.2277 -8.2277 3.3937 3.3937 3.5199 3.5199 3.8061 3.8061 4.0837 4.0837 4.5199 4.5199 4.6565 4.6565 4.7276 4.7276 4.9619 4.9619 5.0199 5.0199 5.2270 5.2270 5.3917 5.3917 5.5720 5.5720 5.7123 5.7123 5.9338 5.9338 6.0374 6.0374 6.4256 6.4256 6.5798 6.5798 6.7244 6.7244 6.8911 6.8911 7.4507 7.4507 8.0380 8.0380 8.1967 8.1967 11.8974 11.8974 12.4291 12.4291 12.4704 12.4704 12.9778 12.9778 13.0880 13.0880 13.2130 13.2130 13.4025 13.4025 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 = 0.2222 0.5132 0.0870 ( 4657 PWs) bands (ev): -39.6201 -39.6201 -39.6201 -39.6201 -18.7882 -18.7882 -18.7879 -18.7879 -18.3208 -18.3208 -18.3204 -18.3204 -18.1602 -18.1602 -18.1601 -18.1601 -8.5809 -8.5809 -8.5175 -8.5175 -8.3181 -8.3181 -8.2522 -8.2522 3.3954 3.3954 3.4454 3.4454 3.9748 3.9748 4.1450 4.1450 4.4837 4.4837 4.5404 4.5404 4.6980 4.6980 4.7694 4.7694 5.0550 5.0550 5.1447 5.1447 5.6267 5.6267 5.6974 5.6974 5.7978 5.7978 5.9033 5.9033 6.0654 6.0654 6.2388 6.2388 6.5564 6.5564 6.7358 6.7358 6.9944 6.9944 7.3008 7.3008 8.1153 8.1153 8.1859 8.1859 11.9682 11.9682 12.1673 12.1673 12.7191 12.7191 12.8945 12.8945 13.1423 13.1423 13.2031 13.2031 13.4673 13.4673 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 = 0.3333 0.5774-0.0000 ( 4629 PWs) bands (ev): -39.6167 -39.6167 -39.6167 -39.6167 -18.7785 -18.7785 -18.7782 -18.7782 -18.3435 -18.3435 -18.3430 -18.3430 -18.1803 -18.1803 -18.1801 -18.1801 -8.4823 -8.4823 -8.4661 -8.4661 -8.3330 -8.3330 -8.3165 -8.3165 3.5085 3.5085 3.5144 3.5144 4.0684 4.0684 4.1183 4.1183 4.1646 4.1646 4.6360 4.6360 4.8813 4.8813 4.8951 4.8951 4.9154 4.9154 5.3327 5.3327 5.5144 5.5144 5.5637 5.5637 5.5798 5.5798 5.8368 5.8368 5.9419 5.9419 6.5392 6.5392 6.5948 6.5948 6.6461 6.6461 6.7553 6.7553 7.5040 7.5040 8.1748 8.1748 8.1807 8.1807 12.0719 12.0719 12.4989 12.4989 13.1684 13.1684 13.1873 13.1873 13.2293 13.2293 13.2475 13.2475 14.0122 14.0122 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 = 0.3333 0.5774 0.0870 ( 4641 PWs) bands (ev): -39.6167 -39.6167 -39.6167 -39.6167 -18.7786 -18.7786 -18.7781 -18.7781 -18.3436 -18.3436 -18.3430 -18.3430 -18.1804 -18.1804 -18.1801 -18.1801 -8.4823 -8.4823 -8.4661 -8.4661 -8.3330 -8.3330 -8.3165 -8.3165 3.4934 3.4934 3.4972 3.4972 4.1521 4.1521 4.1941 4.1941 4.2429 4.2429 4.4372 4.4372 4.7189 4.7189 4.7442 4.7442 5.1072 5.1072 5.3326 5.3326 5.4937 5.4937 5.6526 5.6526 5.8042 5.8042 5.8475 5.8475 5.9882 5.9882 6.1750 6.1750 6.5037 6.5037 6.6744 6.6744 7.0383 7.0383 7.3886 7.3886 8.1858 8.1858 8.1922 8.1922 12.1606 12.1606 12.3688 12.3688 13.1727 13.1727 13.1913 13.1913 13.2254 13.2254 13.2438 13.2438 14.0147 14.0147 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 the Fermi energy is 9.0027 ev ! total energy = -494.76898554 Ry Harris-Foulkes estimate = -494.76898555 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.15097143 Ry hartree contribution = 120.48548363 Ry xc contribution = -109.70751083 Ry ewald contribution = -355.39598691 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file ScAgO2.save init_run : 1.81s CPU 3.97s WALL ( 1 calls) electrons : 82.81s CPU 84.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.48s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 70.24s CPU 71.38s WALL ( 17 calls) sum_band : 10.61s CPU 10.75s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.09s WALL ( 18 calls) newd : 1.84s CPU 1.88s WALL ( 18 calls) mix_rho : 0.06s CPU 0.06s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 840 calls) cegterg : 67.63s CPU 68.62s WALL ( 408 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.05s WALL ( 408 calls) addusdens : 1.48s CPU 1.47s WALL ( 17 calls) Called by *egterg: h_psi : 34.10s CPU 34.79s WALL ( 1759 calls) s_psi : 5.61s CPU 5.60s WALL ( 1759 calls) g_psi : 0.10s CPU 0.09s WALL ( 1327 calls) cdiaghg : 20.80s CPU 21.00s WALL ( 1735 calls) cegterg:over : 2.82s CPU 2.87s WALL ( 1327 calls) cegterg:upda : 2.18s CPU 2.26s WALL ( 1327 calls) cegterg:last : 0.78s CPU 0.77s WALL ( 408 calls) cdiaghg:chol : 1.24s CPU 1.24s WALL ( 1735 calls) cdiaghg:inve : 0.86s CPU 0.86s WALL ( 1735 calls) cdiaghg:para : 1.57s CPU 1.56s WALL ( 3470 calls) Called by h_psi: h_psi:vloc : 26.98s CPU 27.57s WALL ( 1759 calls) h_psi:vnl : 6.92s CPU 7.07s WALL ( 1759 calls) add_vuspsi : 3.57s CPU 3.61s WALL ( 1759 calls) General routines calbec : 4.56s CPU 4.72s WALL ( 2167 calls) fft : 0.17s CPU 0.18s WALL ( 542 calls) ffts : 0.02s CPU 0.02s WALL ( 140 calls) fftw : 29.53s CPU 30.15s WALL ( 426080 calls) interpolate : 0.07s CPU 0.07s WALL ( 140 calls) Parallel routines fft_scatter : 12.22s CPU 12.44s WALL ( 426762 calls) PWSCF : 1m28.41s CPU 1m33.32s WALL This run was terminated on: 18:24: 5 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=