Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:20:55 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 25 14 4 2276 996 162 Max 27 15 5 2285 1025 175 Sum 913 511 163 82085 36255 6015 bravais-lattice index = 14 lattice parameter (alat) = 6.3363 a.u. unit-cell volume = 834.0513 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.336251 celldm(2)= 1.000000 celldm(3)= 3.785863 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 3.785863 ) 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 0.264141 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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) In 13.00 114.81800 In( 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 ) ( -1.8929317 ) 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 ) ( 1.8929317 ) 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 ) ( -1.8929317 ) 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 ) ( -1.8929317 ) 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 ) ( 1.8929317 ) 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 ) ( 1.8929317 ) 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 ) ( 1.8929317 ) 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 ) ( -1.8929317 ) 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 ) ( 1.8929317 ) 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 ) ( 1.8929317 ) 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 ) ( -1.8929317 ) 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 ) ( -1.8929317 ) 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 0.0880468), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0880468), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0880468), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0880468), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0880468), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0880468), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0880468), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0880468), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0880468), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0880468), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0880468), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0880468), 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: 82085 G-vectors FFT dimensions: ( 40, 40, 144) Smooth grid: 36255 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 268, 86) NL pseudopotentials 0.39 Mb ( 134, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2281) G-vector shells 0.01 Mb ( 1090) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 268, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.99334, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 47.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.4 secs total energy = -577.53305554 Ry Harris-Foulkes estimate = -578.96646341 Ry estimated scf accuracy < 1.87424770 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 4.1 total cpu time spent up to now is 14.6 secs total energy = -577.79106622 Ry Harris-Foulkes estimate = -579.55370888 Ry estimated scf accuracy < 4.19270209 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 4.0 total cpu time spent up to now is 20.0 secs total energy = -578.56602466 Ry Harris-Foulkes estimate = -578.59817445 Ry estimated scf accuracy < 0.07527007 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.9 total cpu time spent up to now is 25.2 secs total energy = -578.58772078 Ry Harris-Foulkes estimate = -578.58950653 Ry estimated scf accuracy < 0.00663966 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-06, avg # of iterations = 4.7 total cpu time spent up to now is 30.9 secs total energy = -578.58875880 Ry Harris-Foulkes estimate = -578.58934160 Ry estimated scf accuracy < 0.00122319 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 4.2 total cpu time spent up to now is 36.2 secs total energy = -578.58887697 Ry Harris-Foulkes estimate = -578.58897156 Ry estimated scf accuracy < 0.00019710 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 2.5 total cpu time spent up to now is 40.4 secs total energy = -578.58891297 Ry Harris-Foulkes estimate = -578.58891426 Ry estimated scf accuracy < 0.00000322 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-09, avg # of iterations = 4.2 total cpu time spent up to now is 47.6 secs total energy = -578.58891564 Ry Harris-Foulkes estimate = -578.58891633 Ry estimated scf accuracy < 0.00000145 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.8 total cpu time spent up to now is 52.0 secs total energy = -578.58891597 Ry Harris-Foulkes estimate = -578.58891599 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 56.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4457 PWs) bands (ev): -10.3390 -10.3390 -10.2394 -10.2394 -9.3010 -9.3010 -9.1554 -9.1554 -5.8068 -5.8068 -5.8064 -5.8064 -5.7016 -5.7016 -5.6935 -5.6935 -5.0509 -5.0509 -5.0470 -5.0470 -4.8333 -4.8333 -4.8258 -4.8258 -4.8006 -4.8006 -4.8003 -4.8003 2.0258 2.0258 3.2518 3.2518 3.5331 3.5331 4.6539 4.6539 4.6820 4.6820 4.8354 4.8354 4.8933 4.8933 4.9215 4.9215 5.0693 5.0693 5.1812 5.1812 5.3011 5.3011 5.5126 5.5126 5.5148 5.5148 5.5231 5.5231 5.9542 5.9542 6.0134 6.0134 6.5355 6.5355 6.5475 6.5475 6.8160 6.8160 6.9673 6.9673 7.2100 7.2100 7.2878 7.2878 8.1522 8.1522 9.6180 9.6180 11.2687 11.2687 12.4107 12.4107 13.0480 13.0480 13.8489 13.8489 17.3551 17.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 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 0.0880 ( 4480 PWs) bands (ev): -10.3163 -10.3163 -10.2668 -10.2668 -9.2622 -9.2622 -9.1897 -9.1897 -5.8068 -5.8068 -5.8065 -5.8065 -5.6996 -5.6996 -5.6957 -5.6957 -5.0500 -5.0500 -5.0480 -5.0480 -4.8315 -4.8315 -4.8279 -4.8279 -4.8008 -4.8008 -4.8005 -4.8005 2.1918 2.1918 2.6631 2.6631 4.2357 4.2357 4.6460 4.6460 4.6962 4.6962 4.8580 4.8580 4.9015 4.9015 4.9280 4.9280 5.0136 5.0136 5.1392 5.1392 5.2000 5.2000 5.2566 5.2566 5.5136 5.5136 5.5145 5.5145 6.0753 6.0753 6.1322 6.1322 6.3407 6.3407 6.3765 6.3765 6.9829 6.9829 7.0858 7.0858 7.1517 7.1517 7.2322 7.2322 8.5133 8.5133 9.2055 9.2055 11.6224 11.6224 12.1539 12.1539 13.2577 13.2577 13.6423 13.6423 17.6510 17.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4502 PWs) bands (ev): -10.2623 -10.2623 -10.1612 -10.1612 -9.3602 -9.3602 -9.2216 -9.2216 -5.7665 -5.7665 -5.7655 -5.7655 -5.6615 -5.6615 -5.6576 -5.6576 -4.9987 -4.9987 -4.9976 -4.9976 -4.8289 -4.8289 -4.8223 -4.8223 -4.7755 -4.7755 -4.7731 -4.7731 2.0258 2.0258 3.1790 3.1790 3.5572 3.5572 4.5998 4.5998 4.7048 4.7048 4.7992 4.7992 4.8438 4.8438 4.9006 4.9006 5.0372 5.0372 5.1526 5.1526 5.2250 5.2250 5.4478 5.4478 5.5378 5.5378 5.5648 5.5648 5.6312 5.6312 5.8398 5.8398 6.3453 6.3453 6.5655 6.5655 6.6209 6.6209 6.8005 6.8005 7.1067 7.1067 7.2884 7.2884 8.7331 8.7331 10.1671 10.1671 11.2705 11.2705 12.8382 12.8382 13.0519 13.0519 14.2704 14.2704 17.2564 17.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4499 PWs) bands (ev): -10.2395 -10.2395 -10.1894 -10.1894 -9.3227 -9.3227 -9.2538 -9.2538 -5.7662 -5.7662 -5.7657 -5.7657 -5.6605 -5.6605 -5.6585 -5.6585 -4.9984 -4.9984 -4.9978 -4.9978 -4.8273 -4.8273 -4.8239 -4.8239 -4.7747 -4.7747 -4.7736 -4.7736 2.1888 2.1888 2.6470 2.6470 4.1927 4.1927 4.6377 4.6377 4.6851 4.6851 4.7744 4.7744 4.8185 4.8185 4.9311 4.9311 4.9985 4.9985 5.0486 5.0486 5.1688 5.1688 5.1896 5.1896 5.5383 5.5383 5.5404 5.5404 5.8553 5.8553 5.9934 5.9934 6.1538 6.1538 6.3055 6.3055 6.8038 6.8038 6.9753 6.9753 7.0518 7.0518 7.2165 7.2165 9.0439 9.0439 9.7037 9.7037 11.7123 11.7123 12.3581 12.3581 13.4987 13.4987 14.0137 14.0137 17.5760 17.5760 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 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 ( 4520 PWs) bands (ev): -10.0665 -10.0665 -9.9617 -9.9617 -9.4928 -9.4928 -9.3684 -9.3684 -5.7304 -5.7304 -5.7280 -5.7280 -5.5331 -5.5331 -5.5267 -5.5267 -4.9370 -4.9370 -4.9328 -4.9328 -4.8004 -4.8004 -4.7964 -4.7964 -4.6351 -4.6351 -4.6159 -4.6159 2.0248 2.0248 2.9048 2.9048 3.5633 3.5633 4.0739 4.0739 4.3252 4.3252 4.5409 4.5409 4.6161 4.6161 4.8340 4.8340 4.9625 4.9625 5.1060 5.1060 5.1763 5.1763 5.4433 5.4433 5.5600 5.5600 5.6676 5.6676 5.7493 5.7493 5.8007 5.8007 6.2007 6.2007 6.3378 6.3378 6.5719 6.5719 6.6013 6.6013 6.8132 6.8132 7.3361 7.3361 9.7370 9.7370 11.2321 11.2321 11.2934 11.2934 13.0087 13.0087 13.7772 13.7772 15.2473 15.2473 16.6779 16.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4538 PWs) bands (ev): -10.0440 -10.0440 -9.9924 -9.9924 -9.4572 -9.4572 -9.3958 -9.3958 -5.7299 -5.7299 -5.7286 -5.7286 -5.5316 -5.5316 -5.5284 -5.5284 -4.9360 -4.9360 -4.9339 -4.9339 -4.7995 -4.7995 -4.7974 -4.7974 -4.6305 -4.6305 -4.6208 -4.6208 2.1714 2.1714 2.5618 2.5618 3.8121 3.8121 4.0737 4.0737 4.3173 4.3173 4.6373 4.6373 4.7359 4.7359 4.7767 4.7767 4.9049 4.9049 5.0335 5.0335 5.1046 5.1046 5.3542 5.3542 5.6178 5.6178 5.6473 5.6473 5.7687 5.7687 5.9861 5.9861 6.1181 6.1181 6.1707 6.1707 6.4711 6.4711 6.6938 6.6938 6.9828 6.9828 7.2421 7.2421 9.9793 9.9793 10.5585 10.5585 11.9700 11.9700 12.6146 12.6146 14.1993 14.1993 14.8602 14.8602 16.9599 16.9600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4548 PWs) bands (ev): -9.8761 -9.8761 -9.7706 -9.7706 -9.5802 -9.5802 -9.4634 -9.4634 -5.7241 -5.7241 -5.7216 -5.7216 -5.4046 -5.4046 -5.3950 -5.3950 -4.9315 -4.9315 -4.9274 -4.9274 -4.7398 -4.7398 -4.7386 -4.7386 -4.3817 -4.3817 -4.3387 -4.3387 2.0397 2.0397 2.4799 2.4799 3.1522 3.1522 3.4676 3.4676 3.9681 3.9681 4.3718 4.3718 4.4965 4.4965 4.6189 4.6189 4.7621 4.7621 4.8788 4.8788 5.0521 5.0521 5.0858 5.0858 5.5819 5.5819 5.8556 5.8556 5.8935 5.8935 6.1431 6.1431 6.3168 6.3168 6.5400 6.5400 6.6220 6.6220 6.6633 6.6633 7.0633 7.0633 7.3774 7.3774 10.6254 10.6254 11.2014 11.2014 12.3438 12.3438 12.7863 12.7863 14.4242 14.4242 15.2824 15.2824 16.3416 16.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4550 PWs) bands (ev): -9.8560 -9.8560 -9.8060 -9.8060 -9.5420 -9.5420 -9.4863 -9.4863 -5.7234 -5.7234 -5.7223 -5.7223 -5.4022 -5.4022 -5.3974 -5.3974 -4.9305 -4.9305 -4.9285 -4.9285 -4.7395 -4.7395 -4.7389 -4.7389 -4.3712 -4.3712 -4.3497 -4.3497 2.1356 2.1356 2.3528 2.3528 3.2047 3.2047 3.4307 3.4307 3.9343 3.9343 4.3283 4.3283 4.4569 4.4569 4.6349 4.6349 4.8213 4.8213 4.8655 4.8655 5.0178 5.0178 5.4769 5.4769 5.6249 5.6249 5.8286 5.8286 5.8437 5.8437 5.9813 5.9813 6.0528 6.0528 6.3411 6.3411 6.8315 6.8315 6.9647 6.9647 7.0168 7.0168 7.2699 7.2699 10.7711 10.7711 11.0582 11.0582 12.4368 12.4368 12.6498 12.6498 14.6651 14.6651 15.0837 15.0837 16.3485 16.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4554 PWs) bands (ev): -9.8519 -9.8519 -9.7522 -9.7522 -9.5193 -9.5193 -9.3987 -9.3987 -5.7292 -5.7292 -5.7272 -5.7272 -5.3411 -5.3411 -5.3317 -5.3317 -4.9268 -4.9268 -4.9229 -4.9229 -4.6930 -4.6930 -4.6930 -4.6930 -4.1861 -4.1861 -4.1280 -4.1280 2.1231 2.1231 2.1803 2.1803 2.6022 2.6022 3.0513 3.0513 4.0131 4.0131 4.2123 4.2123 4.2652 4.2652 4.5837 4.5837 4.6874 4.6874 4.7714 4.7714 4.8492 4.8492 4.9971 4.9971 5.3464 5.3464 6.0089 6.0089 6.0456 6.0456 6.1923 6.1923 6.2600 6.2600 6.4260 6.4260 6.6262 6.6262 7.3785 7.3785 7.4536 7.4536 7.8407 7.8407 11.0470 11.0470 11.5522 11.5522 12.4953 12.4953 12.9103 12.9103 13.5802 13.5802 14.4376 14.4376 15.0195 15.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4545 PWs) bands (ev): -9.8324 -9.8324 -9.7846 -9.7846 -9.4817 -9.4817 -9.4234 -9.4234 -5.7286 -5.7286 -5.7277 -5.7277 -5.3386 -5.3386 -5.3339 -5.3339 -4.9257 -4.9257 -4.9238 -4.9238 -4.6930 -4.6930 -4.6929 -4.6929 -4.1718 -4.1718 -4.1428 -4.1428 2.1076 2.1076 2.1475 2.1475 2.7685 2.7685 3.0473 3.0473 3.7737 3.7737 3.9909 3.9909 4.3044 4.3044 4.5128 4.5128 4.7418 4.7418 4.7506 4.7506 5.1322 5.1322 5.3755 5.3755 5.6358 5.6358 5.8197 5.8197 5.8850 5.8850 6.0041 6.0041 6.0885 6.0885 6.2042 6.2042 6.9566 6.9566 7.2693 7.2693 7.6028 7.6028 7.7833 7.7833 11.1761 11.1761 11.4283 11.4283 12.6006 12.6006 12.8104 12.8104 13.6910 13.6910 14.0293 14.0293 15.6384 15.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4517 PWs) bands (ev): -10.1247 -10.1247 -10.0210 -10.0210 -9.4569 -9.4569 -9.3289 -9.3289 -5.7298 -5.7298 -5.7276 -5.7276 -5.5775 -5.5775 -5.5733 -5.5733 -4.9326 -4.9326 -4.9313 -4.9313 -4.8241 -4.8241 -4.8186 -4.8186 -4.6894 -4.6894 -4.6771 -4.6771 2.0256 2.0256 3.0051 3.0051 3.5847 3.5847 4.3290 4.3290 4.4191 4.4191 4.6379 4.6379 4.7495 4.7495 4.8463 4.8463 4.8865 4.8865 5.1158 5.1158 5.1437 5.1437 5.3396 5.3396 5.5425 5.5425 5.6856 5.6856 5.7640 5.7640 5.8864 5.8864 6.3067 6.3067 6.3306 6.3306 6.4082 6.4082 6.5595 6.5595 7.0731 7.0731 7.1905 7.1905 9.4832 9.4832 10.9861 10.9861 11.2541 11.2541 13.0429 13.0429 13.5438 13.5438 14.9898 14.9898 16.8643 16.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4514 PWs) bands (ev): -10.1021 -10.1021 -10.0508 -10.0508 -9.4211 -9.4211 -9.3577 -9.3577 -5.7297 -5.7297 -5.7277 -5.7277 -5.5764 -5.5764 -5.5744 -5.5744 -4.9323 -4.9323 -4.9315 -4.9315 -4.8234 -4.8234 -4.8194 -4.8194 -4.6864 -4.6864 -4.6800 -4.6800 2.1790 2.1790 2.5975 2.5975 3.9979 3.9979 4.3138 4.3138 4.4709 4.4709 4.5088 4.5088 4.7221 4.7221 4.8665 4.8665 4.9794 4.9794 5.1339 5.1339 5.1543 5.1543 5.1837 5.1837 5.5692 5.5692 5.5967 5.5967 5.8272 5.8272 5.9159 5.9159 6.0750 6.0750 6.1871 6.1871 6.6680 6.6680 6.7214 6.7214 7.0254 7.0254 7.1039 7.1039 9.7431 9.7431 10.3565 10.3565 11.8899 11.8899 12.5784 12.5784 14.0104 14.0104 14.6446 14.6446 17.1622 17.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4537 PWs) bands (ev): -9.9165 -9.9165 -9.8092 -9.8092 -9.5804 -9.5804 -9.4643 -9.4643 -5.7013 -5.7013 -5.6982 -5.6982 -5.4607 -5.4607 -5.4517 -5.4517 -4.8917 -4.8917 -4.8890 -4.8890 -4.7819 -4.7819 -4.7783 -4.7783 -4.4940 -4.4940 -4.4609 -4.4609 2.0342 2.0342 2.6530 2.6530 3.4745 3.4745 3.7487 3.7487 3.9669 3.9669 4.2780 4.2780 4.4957 4.4957 4.6332 4.6332 4.8070 4.8070 4.9889 4.9889 5.0668 5.0668 5.5186 5.5186 5.6284 5.6284 5.7005 5.7005 5.7844 5.7844 6.0800 6.0800 6.2388 6.2388 6.3301 6.3301 6.4673 6.4673 6.7491 6.7491 6.8657 6.8657 7.2114 7.2114 10.4094 10.4094 11.2185 11.2185 12.0613 12.0613 12.9778 12.9778 14.5070 14.5070 15.8895 15.8895 16.3153 16.3153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4541 PWs) bands (ev): -9.8955 -9.8955 -9.8440 -9.8440 -9.5434 -9.5434 -9.4875 -9.4875 -5.7009 -5.7009 -5.6987 -5.6987 -5.4586 -5.4586 -5.4538 -5.4538 -4.8910 -4.8910 -4.8897 -4.8897 -4.7817 -4.7817 -4.7786 -4.7786 -4.4858 -4.4858 -4.4693 -4.4693 2.1560 2.1560 2.4530 2.4530 3.5356 3.5356 3.7325 3.7325 3.9544 3.9544 4.2240 4.2240 4.5645 4.5645 4.7790 4.7790 4.8971 4.8971 5.0118 5.0118 5.0665 5.0665 5.3688 5.3688 5.5383 5.5383 5.6813 5.6813 5.7433 5.7433 5.9344 5.9344 6.2381 6.2381 6.4710 6.4710 6.6582 6.6582 6.7498 6.7498 6.8506 6.8506 7.0975 7.0975 10.5759 10.5759 10.9560 10.9560 12.3292 12.3292 12.7523 12.7523 14.8092 14.8092 15.4171 15.4171 16.6494 16.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4552 PWs) bands (ev): -9.8120 -9.8120 -9.7086 -9.7086 -9.5887 -9.5887 -9.4728 -9.4728 -5.6891 -5.6891 -5.6868 -5.6868 -5.3762 -5.3762 -5.3665 -5.3665 -4.8793 -4.8793 -4.8772 -4.8772 -4.7151 -4.7151 -4.7138 -4.7138 -4.2851 -4.2851 -4.2347 -4.2347 2.0932 2.0932 2.3004 2.3004 2.9046 2.9046 3.2762 3.2762 3.8193 3.8193 4.1375 4.1375 4.2939 4.2939 4.5246 4.5246 4.7271 4.7271 4.8685 4.8685 4.9695 4.9695 5.1502 5.1502 5.4784 5.4784 5.8373 5.8373 5.8971 5.8971 6.0116 6.0116 6.2888 6.2888 6.3625 6.3625 6.6237 6.6237 7.1730 7.1730 7.2556 7.2556 7.6049 7.6049 11.1042 11.1042 11.4821 11.4821 12.7746 12.7746 12.8759 12.8759 14.6396 14.6396 14.8489 14.8489 15.5602 15.5602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4551 PWs) bands (ev): -9.7938 -9.7938 -9.7464 -9.7464 -9.5478 -9.5478 -9.4941 -9.4941 -5.6888 -5.6888 -5.6871 -5.6871 -5.3740 -5.3740 -5.3686 -5.3686 -4.8788 -4.8788 -4.8778 -4.8778 -4.7147 -4.7147 -4.7141 -4.7141 -4.2728 -4.2728 -4.2473 -4.2473 2.1396 2.1396 2.2443 2.2443 2.9909 2.9909 3.2374 3.2374 3.7420 3.7420 4.0173 4.0173 4.2870 4.2870 4.5667 4.5667 4.7977 4.7977 4.8657 4.8657 4.9893 4.9893 5.3750 5.3750 5.5454 5.5454 5.7831 5.7831 5.8617 5.8617 5.9592 5.9592 6.0550 6.0550 6.3565 6.3565 6.7611 6.7611 7.0967 7.0967 7.3668 7.3668 7.5467 7.5467 11.2097 11.2097 11.4002 11.4002 12.7859 12.7859 12.8392 12.8392 14.6605 14.6605 14.7476 14.7476 15.9172 15.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4561 PWs) bands (ev): -9.8250 -9.8250 -9.7250 -9.7250 -9.5321 -9.5321 -9.4136 -9.4136 -5.6869 -5.6869 -5.6852 -5.6852 -5.3484 -5.3484 -5.3390 -5.3390 -4.8718 -4.8718 -4.8708 -4.8708 -4.6866 -4.6866 -4.6849 -4.6849 -4.1957 -4.1957 -4.1390 -4.1390 2.1554 2.1554 2.2010 2.2010 2.5550 2.5550 3.0883 3.0883 3.8015 3.8015 4.0435 4.0435 4.2545 4.2545 4.5266 4.5266 4.6635 4.6635 4.8193 4.8193 4.9486 4.9486 5.0040 5.0040 5.3219 5.3219 5.9031 5.9031 5.9791 5.9791 6.0231 6.0231 6.3052 6.3052 6.3698 6.3698 6.5417 6.5417 7.2526 7.2526 7.6564 7.6564 7.9502 7.9502 11.5368 11.5368 11.7209 11.7209 12.9705 12.9705 13.1485 13.1485 13.1995 13.1995 14.6988 14.6988 14.8185 14.8185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 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 0.0880 ( 4547 PWs) bands (ev): -9.8060 -9.8060 -9.7586 -9.7586 -9.4940 -9.4940 -9.4372 -9.4372 -5.6867 -5.6867 -5.6853 -5.6853 -5.3461 -5.3461 -5.3410 -5.3410 -4.8715 -4.8715 -4.8710 -4.8710 -4.6864 -4.6864 -4.6850 -4.6850 -4.1818 -4.1818 -4.1531 -4.1531 2.1310 2.1310 2.1584 2.1584 2.7450 2.7450 3.0500 3.0500 3.7035 3.7035 3.9720 3.9720 4.1462 4.1462 4.3881 4.3881 4.7621 4.7621 4.8120 4.8120 4.9846 4.9846 5.4542 5.4542 5.5305 5.5305 5.6726 5.6726 5.9253 5.9253 6.0003 6.0003 6.1510 6.1510 6.2085 6.2085 6.7470 6.7470 7.1093 7.1093 7.7852 7.7852 7.9199 7.9199 11.6025 11.6025 11.6970 11.6970 12.9552 12.9552 12.9865 12.9865 13.5099 13.5099 14.0205 14.0205 15.6728 15.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4555 PWs) bands (ev): -9.7459 -9.7459 -9.6707 -9.6707 -9.6355 -9.6355 -9.5627 -9.5627 -5.6438 -5.6438 -5.6398 -5.6398 -5.4131 -5.4131 -5.4031 -5.4031 -4.8109 -4.8109 -4.8072 -4.8072 -4.7434 -4.7434 -4.7392 -4.7392 -4.3615 -4.3615 -4.3172 -4.3172 2.0924 2.0924 2.3837 2.3837 3.3339 3.3339 3.3778 3.3778 3.4901 3.4901 4.0118 4.0118 4.2727 4.2727 4.5009 4.5009 4.7443 4.7443 4.9745 4.9745 5.0493 5.0493 5.5597 5.5597 5.5673 5.5673 5.6563 5.6563 5.7647 5.7647 5.8372 5.8372 5.8891 5.8891 6.3261 6.3261 6.8816 6.8816 6.9656 6.9656 7.1115 7.1115 7.5034 7.5034 11.2889 11.2889 11.3864 11.3864 12.9074 12.9074 13.0616 13.0616 15.5567 15.5567 15.9512 15.9513 15.9838 15.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4551 PWs) bands (ev): -9.7339 -9.7339 -9.7017 -9.7017 -9.6051 -9.6051 -9.5742 -9.5742 -5.6430 -5.6430 -5.6406 -5.6406 -5.4111 -5.4111 -5.4049 -5.4049 -4.8103 -4.8103 -4.8077 -4.8077 -4.7428 -4.7428 -4.7398 -4.7398 -4.3508 -4.3508 -4.3280 -4.3280 2.1639 2.1639 2.3108 2.3108 3.3000 3.3000 3.3438 3.3438 3.5784 3.5784 3.8484 3.8484 4.4037 4.4037 4.6297 4.6297 4.8325 4.8325 4.9243 4.9243 5.1055 5.1055 5.1774 5.1774 5.4467 5.4467 5.6362 5.6362 5.7479 5.7479 6.0161 6.0161 6.2389 6.2389 6.3086 6.3086 6.7390 6.7390 6.8054 6.8054 7.2774 7.2774 7.4491 7.4491 11.3223 11.3223 11.3724 11.3724 12.9362 12.9362 13.0130 13.0130 15.5894 15.5894 15.7513 15.7513 16.2618 16.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4548 PWs) bands (ev): -9.7407 -9.7407 -9.6370 -9.6370 -9.6186 -9.6186 -9.5065 -9.5065 -5.5976 -5.5976 -5.5936 -5.5936 -5.3917 -5.3917 -5.3816 -5.3816 -4.7829 -4.7829 -4.7820 -4.7820 -4.6580 -4.6580 -4.6464 -4.6464 -4.3038 -4.3038 -4.2569 -4.2569 2.2174 2.2174 2.2439 2.2439 2.8188 2.8188 3.2970 3.2970 3.3584 3.3584 3.7770 3.7770 4.2458 4.2458 4.3900 4.3900 4.8203 4.8203 4.9224 4.9224 5.0448 5.0448 5.2057 5.2057 5.4252 5.4252 5.5980 5.5980 5.7820 5.7820 5.8208 5.8208 5.8465 5.8465 6.3898 6.3898 6.7322 6.7322 6.9893 6.9893 7.6604 7.6604 7.9186 7.9186 12.0270 12.0270 12.2936 12.2936 13.2039 13.2039 13.4153 13.4153 14.2795 14.2795 14.6861 14.6861 15.7471 15.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4546 PWs) bands (ev): -9.7261 -9.7261 -9.6857 -9.6857 -9.5677 -9.5677 -9.5232 -9.5232 -5.5966 -5.5966 -5.5946 -5.5946 -5.3902 -5.3902 -5.3830 -5.3830 -4.7826 -4.7826 -4.7822 -4.7822 -4.6562 -4.6562 -4.6487 -4.6487 -4.2931 -4.2931 -4.2671 -4.2671 2.2151 2.2151 2.2368 2.2368 2.8864 2.8864 3.0861 3.0861 3.5867 3.5867 3.8565 3.8565 4.1527 4.1527 4.4208 4.4208 4.5222 4.5222 4.8414 4.8414 5.0741 5.0741 5.1857 5.1857 5.5220 5.5220 5.7063 5.7063 5.8283 5.8283 5.9465 5.9465 6.1606 6.1606 6.2883 6.2883 6.5078 6.5078 6.7904 6.7904 7.7820 7.7820 7.8993 7.8993 12.0961 12.0961 12.2292 12.2292 13.2606 13.2606 13.3665 13.3665 14.3463 14.3463 14.5348 14.5348 15.8783 15.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4569 PWs) bands (ev): -9.6727 -9.6727 -9.6722 -9.6722 -9.5655 -9.5655 -9.5654 -9.5654 -5.5287 -5.5287 -5.5249 -5.5249 -5.4242 -5.4242 -5.4124 -5.4124 -4.7631 -4.7631 -4.7629 -4.7629 -4.5408 -4.5408 -4.5128 -4.5128 -4.3957 -4.3957 -4.3591 -4.3591 2.2107 2.2107 2.3935 2.3935 2.8819 2.8819 2.9108 2.9108 3.5822 3.5822 3.6026 3.6026 3.9016 3.9016 4.5804 4.5804 4.9038 4.9038 4.9894 4.9894 5.1293 5.1293 5.1473 5.1473 5.3118 5.3118 5.3938 5.3938 5.6972 5.6972 5.7143 5.7143 5.7550 5.7550 6.4476 6.4476 6.7641 6.7641 6.8623 6.8623 7.8918 7.8918 7.8920 7.8920 13.3655 13.3655 13.5015 13.5015 13.5640 13.5640 13.6138 13.6138 13.6369 13.6369 13.7123 13.7123 14.8457 14.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0880 ( 4521 PWs) bands (ev): -9.6727 -9.6727 -9.6722 -9.6722 -9.5654 -9.5654 -9.5653 -9.5653 -5.5288 -5.5288 -5.5243 -5.5243 -5.4239 -5.4239 -5.4124 -5.4124 -4.7629 -4.7629 -4.7626 -4.7626 -4.5412 -4.5412 -4.5119 -4.5119 -4.3957 -4.3957 -4.3588 -4.3588 2.2497 2.2497 2.3404 2.3404 2.8425 2.8425 2.8679 2.8679 3.7641 3.7641 3.8079 3.8079 4.0467 4.0467 4.3623 4.3623 4.4452 4.4452 4.5040 4.5040 5.1728 5.1728 5.2319 5.2319 5.5418 5.5418 5.6510 5.6510 5.8788 5.8788 5.9598 5.9598 5.9993 5.9993 6.3154 6.3154 6.4988 6.4988 6.5938 6.5938 7.9384 7.9384 7.9456 7.9456 13.3686 13.3686 13.5059 13.5059 13.5724 13.5724 13.6166 13.6166 13.6288 13.6288 13.7235 13.7235 14.8471 14.8471 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 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 8.0690 ev ! total energy = -578.58891599 Ry Harris-Foulkes estimate = -578.58891599 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -169.46734446 Ry hartree contribution = 146.84138740 Ry xc contribution = -166.99325212 Ry ewald contribution = -388.96970648 Ry smearing contrib. (-TS) = -0.00000032 Ry convergence has been achieved in 10 iterations Writing output data file InAgO2.save init_run : 1.71s CPU 1.76s WALL ( 1 calls) electrons : 51.75s CPU 52.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.40s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 44.56s CPU 45.18s WALL ( 10 calls) sum_band : 6.18s CPU 6.25s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.97s CPU 1.01s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 504 calls) cegterg : 43.09s CPU 43.54s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.23s CPU 1.22s WALL ( 240 calls) addusdens : 0.67s CPU 0.68s WALL ( 10 calls) Called by *egterg: h_psi : 21.56s CPU 22.02s WALL ( 1138 calls) s_psi : 3.68s CPU 3.65s WALL ( 1138 calls) g_psi : 0.07s CPU 0.06s WALL ( 874 calls) cdiaghg : 13.69s CPU 13.84s WALL ( 1114 calls) cegterg:over : 1.80s CPU 1.83s WALL ( 874 calls) cegterg:upda : 1.46s CPU 1.43s WALL ( 874 calls) cegterg:last : 0.53s CPU 0.49s WALL ( 240 calls) cdiaghg:chol : 0.78s CPU 0.81s WALL ( 1114 calls) cdiaghg:inve : 0.63s CPU 0.56s WALL ( 1114 calls) cdiaghg:para : 1.04s CPU 1.05s WALL ( 2228 calls) Called by h_psi: h_psi:vloc : 17.08s CPU 17.48s WALL ( 1138 calls) h_psi:vnl : 4.38s CPU 4.45s WALL ( 1138 calls) add_vuspsi : 2.30s CPU 2.32s WALL ( 1138 calls) General routines calbec : 2.79s CPU 2.88s WALL ( 1378 calls) fft : 0.08s CPU 0.10s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 18.74s CPU 19.23s WALL ( 269528 calls) interpolate : 0.03s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 7.61s CPU 7.74s WALL ( 269937 calls) PWSCF : 57.42s CPU 59.36s WALL This run was terminated on: 18:21:55 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=