Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:31:46 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 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 32 14 4 3412 998 164 Max 33 15 5 3439 1027 179 Sum 1177 517 163 123169 36309 6063 bravais-lattice index = 14 lattice parameter (alat) = 6.3597 a.u. unit-cell volume = 836.6176 (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 = 424.0000 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)= 6.359684 celldm(2)= 1.000000 celldm(3)= 3.755690 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 3.755690 ) 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 0.266263 ) 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Au 11.00 196.96660 Au( 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 ) ( -1.8778451 ) 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 ) ( 1.8778451 ) 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 ) ( -1.8778451 ) 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 ) ( -1.8778451 ) 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 ) ( 1.8778451 ) 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 ) ( 1.8778451 ) 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 ) ( 1.8778451 ) 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 ) ( -1.8778451 ) 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 ) ( 1.8778451 ) 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 ) ( 1.8778451 ) 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 ) ( -1.8778451 ) 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 ) ( -1.8778451 ) 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 0.0887542), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0887542), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0887542), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0887542), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0887542), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0887542), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0887542), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0887542), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0887542), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0887542), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0887542), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0887542), 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: 123169 G-vectors FFT dimensions: ( 45, 45, 160) Smooth grid: 36309 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 266, 86) NL pseudopotentials 0.39 Mb ( 133, 192) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3437) G-vector shells 0.01 Mb ( 1721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 266, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 1.24 Mb ( 10125, 8) Initial potential from superposition of free atoms starting charge 71.99392, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 61.5 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 8.6 secs total energy = -578.69086562 Ry Harris-Foulkes estimate = -580.55557533 Ry estimated scf accuracy < 2.34654351 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 4.3 total cpu time spent up to now is 15.5 secs total energy = -578.48552744 Ry Harris-Foulkes estimate = -581.80522653 Ry estimated scf accuracy < 8.63519803 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 3.9 total cpu time spent up to now is 21.7 secs total energy = -580.11830951 Ry Harris-Foulkes estimate = -580.15430887 Ry estimated scf accuracy < 0.08610486 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.9 total cpu time spent up to now is 27.2 secs total energy = -580.13595708 Ry Harris-Foulkes estimate = -580.13849744 Ry estimated scf accuracy < 0.00931079 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 4.7 total cpu time spent up to now is 33.9 secs total energy = -580.13781867 Ry Harris-Foulkes estimate = -580.14019282 Ry estimated scf accuracy < 0.00515035 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-06, avg # of iterations = 2.4 total cpu time spent up to now is 38.2 secs total energy = -580.13861958 Ry Harris-Foulkes estimate = -580.13869386 Ry estimated scf accuracy < 0.00012637 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 4.4 total cpu time spent up to now is 46.1 secs total energy = -580.13874376 Ry Harris-Foulkes estimate = -580.13877063 Ry estimated scf accuracy < 0.00006065 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-08, avg # of iterations = 2.5 total cpu time spent up to now is 50.2 secs total energy = -580.13875278 Ry Harris-Foulkes estimate = -580.13875335 Ry estimated scf accuracy < 0.00000113 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 4.0 total cpu time spent up to now is 58.0 secs total energy = -580.13875543 Ry Harris-Foulkes estimate = -580.13875622 Ry estimated scf accuracy < 0.00000243 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 61.9 secs total energy = -580.13875533 Ry Harris-Foulkes estimate = -580.13875556 Ry estimated scf accuracy < 0.00000059 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-10, avg # of iterations = 2.9 total cpu time spent up to now is 66.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4463 PWs) bands (ev): -10.0184 -10.0184 -9.8729 -9.8729 -8.9879 -8.9879 -8.7761 -8.7761 -5.3329 -5.3329 -5.3323 -5.3323 -5.2198 -5.2198 -5.2076 -5.2076 -4.5780 -4.5780 -4.5721 -4.5721 -4.3511 -4.3511 -4.3392 -4.3392 -4.3202 -4.3202 -4.3198 -4.3198 2.1568 2.1568 3.6146 3.6146 3.6767 3.6767 4.8141 4.8141 4.8829 4.8829 5.4835 5.4835 5.5791 5.5791 5.6584 5.6584 5.8242 5.8242 5.8479 5.8479 6.2273 6.2273 6.3273 6.3273 6.3991 6.3991 6.4211 6.4211 6.9166 6.9166 6.9215 6.9215 7.3892 7.3892 7.3907 7.3907 7.8113 7.8113 7.9831 7.9831 8.3844 8.3844 8.5424 8.5424 9.0779 9.0779 10.1259 10.1259 12.4202 12.4202 12.9205 12.9205 13.8481 13.8481 14.2315 14.2315 17.8296 17.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888 ( 4510 PWs) bands (ev): -9.9867 -9.9867 -9.9148 -9.9148 -8.9297 -8.9297 -8.8247 -8.8247 -5.3329 -5.3329 -5.3326 -5.3326 -5.2169 -5.2169 -5.2107 -5.2107 -4.5765 -4.5765 -4.5737 -4.5737 -4.3483 -4.3483 -4.3424 -4.3424 -4.3204 -4.3204 -4.3201 -4.3201 2.3413 2.3413 2.8650 2.8650 4.5501 4.5501 4.8360 4.8360 4.8629 4.8629 5.3932 5.3932 5.5216 5.5216 5.6082 5.6082 5.6345 5.6345 5.7820 5.7820 6.2403 6.2403 6.2894 6.2894 6.4959 6.4959 6.6142 6.6142 6.7781 6.7781 6.8238 6.8238 7.3893 7.3893 7.3899 7.3899 7.8887 7.8887 7.9790 7.9790 8.4284 8.4284 8.5068 8.5068 9.3211 9.3211 9.8345 9.8345 12.6535 12.6535 12.9141 12.9141 13.8358 13.8358 14.0439 14.0439 18.1261 18.1261 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 0.9657 0.9657 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 ( 4518 PWs) bands (ev): -9.9439 -9.9439 -9.7963 -9.7963 -9.0442 -9.0442 -8.8421 -8.8421 -5.2921 -5.2921 -5.2905 -5.2905 -5.1808 -5.1808 -5.1744 -5.1744 -4.5258 -4.5258 -4.5242 -4.5242 -4.3466 -4.3466 -4.3365 -4.3365 -4.2967 -4.2967 -4.2937 -4.2937 2.1673 2.1673 3.5424 3.5424 3.7158 3.7158 4.9180 4.9180 4.9865 4.9865 5.2641 5.2641 5.4517 5.4517 5.5023 5.5023 5.6931 5.6931 5.9223 5.9223 6.0234 6.0234 6.1835 6.1835 6.2547 6.2547 6.3611 6.3611 6.7330 6.7330 6.9471 6.9471 7.4276 7.4276 7.4310 7.4310 7.7351 7.7351 7.8879 7.8879 8.3626 8.3626 8.4824 8.4824 9.5363 9.5363 10.6603 10.6603 12.4029 12.4029 13.3492 13.3492 13.8433 13.8433 14.6535 14.6535 17.7791 17.7791 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 0.0888 ( 4512 PWs) bands (ev): -9.9122 -9.9122 -9.8395 -9.8395 -8.9876 -8.9876 -8.8876 -8.8876 -5.2918 -5.2918 -5.2909 -5.2909 -5.1792 -5.1792 -5.1759 -5.1759 -4.5253 -4.5253 -4.5246 -4.5246 -4.3442 -4.3442 -4.3391 -4.3391 -4.2958 -4.2958 -4.2943 -4.2943 2.3497 2.3497 2.8641 2.8641 4.4922 4.4922 4.9365 4.9365 4.9679 4.9679 5.2217 5.2217 5.3681 5.3681 5.4537 5.4537 5.5854 5.5854 5.7171 5.7171 6.1251 6.1251 6.1671 6.1671 6.3834 6.3834 6.4993 6.4993 6.6407 6.6407 6.7959 6.7959 7.4287 7.4287 7.4302 7.4302 7.8144 7.8144 7.8934 7.8934 8.3739 8.3739 8.4382 8.4382 9.7961 9.7961 10.3351 10.3351 12.7005 12.7005 13.1532 13.1532 14.0260 14.0260 14.4232 14.4232 18.0770 18.0770 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 ( 4528 PWs) bands (ev): -9.7530 -9.7530 -9.6001 -9.6001 -9.1720 -9.1720 -8.9896 -8.9896 -5.2520 -5.2520 -5.2487 -5.2487 -5.0575 -5.0575 -5.0491 -5.0491 -4.4615 -4.4615 -4.4553 -4.4553 -4.3192 -4.3192 -4.3128 -4.3128 -4.1684 -4.1684 -4.1430 -4.1430 2.1955 2.1955 3.2804 3.2804 3.7406 3.7406 4.5172 4.5172 4.6990 4.6990 5.0417 5.0417 5.1975 5.1975 5.2874 5.2874 5.6305 5.6305 5.8324 5.8324 5.9074 5.9074 6.0436 6.0436 6.2328 6.2328 6.4228 6.4228 6.5647 6.5647 6.9881 6.9881 7.5326 7.5326 7.6007 7.6007 7.6134 7.6134 7.7314 7.7314 8.2354 8.2354 8.4562 8.4562 10.4445 10.4445 11.7667 11.7667 12.3222 12.3222 13.7699 13.7699 14.3178 14.3178 15.6280 15.6280 17.2290 17.2290 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 0.0888 ( 4538 PWs) bands (ev): -9.7223 -9.7223 -9.6482 -9.6482 -9.1166 -9.1166 -9.0277 -9.0277 -5.2512 -5.2512 -5.2495 -5.2495 -5.0554 -5.0554 -5.0512 -5.0512 -4.4600 -4.4600 -4.4568 -4.4568 -4.3177 -4.3177 -4.3145 -4.3145 -4.1622 -4.1622 -4.1495 -4.1495 2.3643 2.3643 2.8215 2.8215 4.1283 4.1283 4.4482 4.4482 4.7680 4.7680 5.0824 5.0824 5.1846 5.1846 5.3098 5.3098 5.5018 5.5018 5.7601 5.7601 5.9477 5.9477 6.0113 6.0113 6.3492 6.3492 6.4666 6.4666 6.5678 6.5678 6.7651 6.7651 7.5740 7.5740 7.5966 7.5966 7.6712 7.6712 7.7574 7.7574 8.2557 8.2557 8.3832 8.3832 10.6980 10.6980 11.2767 11.2767 12.7977 12.7977 13.3903 13.3903 14.7224 14.7224 15.3109 15.3109 17.4672 17.4672 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 ( 4578 PWs) bands (ev): -9.5604 -9.5604 -9.4054 -9.4054 -9.2647 -9.2647 -9.0939 -9.0939 -5.2440 -5.2440 -5.2403 -5.2403 -4.9310 -4.9310 -4.9175 -4.9175 -4.4537 -4.4537 -4.4475 -4.4475 -4.2594 -4.2594 -4.2573 -4.2573 -3.9313 -3.9313 -3.8726 -3.8726 2.2582 2.2582 2.8740 2.8740 3.3875 3.3875 3.8873 3.8873 4.3209 4.3209 4.8328 4.8328 5.0238 5.0238 5.0655 5.0655 5.4469 5.4469 5.4776 5.4776 5.7979 5.7979 6.0031 6.0031 6.2006 6.2006 6.8105 6.8105 6.9788 6.9788 7.0598 7.0598 7.5269 7.5269 7.7119 7.7119 8.0244 8.0244 8.1322 8.1322 8.1844 8.1844 8.5098 8.5098 11.3063 11.3063 12.1410 12.1410 12.8249 12.8249 13.4975 13.4975 15.0114 15.0114 15.8828 15.8828 16.3929 16.3929 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 0.0888 ( 4558 PWs) bands (ev): -9.5341 -9.5341 -9.4645 -9.4645 -9.2017 -9.2017 -9.1242 -9.1242 -5.2429 -5.2429 -5.2412 -5.2412 -4.9274 -4.9274 -4.9206 -4.9206 -4.4520 -4.4520 -4.4489 -4.4489 -4.2588 -4.2588 -4.2578 -4.2578 -3.9169 -3.9169 -3.8876 -3.8876 2.3810 2.3810 2.6745 2.6745 3.5069 3.5069 3.7865 3.7865 4.3629 4.3629 4.7707 4.7707 4.9415 4.9415 5.1438 5.1438 5.4444 5.4444 5.6878 5.6878 5.7948 5.7948 6.0168 6.0168 6.2562 6.2562 6.6639 6.6639 6.8479 6.8479 7.0124 7.0124 7.6695 7.6695 7.7183 7.7183 8.0347 8.0347 8.0997 8.0997 8.2531 8.2531 8.4210 8.4210 11.4980 11.4980 11.8995 11.8995 13.0075 13.0075 13.3178 13.3178 15.2760 15.2760 15.6953 15.6953 16.5029 16.5029 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 ( 4562 PWs) bands (ev): -9.5232 -9.5232 -9.3758 -9.3758 -9.2204 -9.2204 -9.0450 -9.0450 -5.2481 -5.2481 -5.2452 -5.2452 -4.8664 -4.8664 -4.8530 -4.8530 -4.4487 -4.4487 -4.4429 -4.4429 -4.2130 -4.2130 -4.2129 -4.2129 -3.7456 -3.7456 -3.6660 -3.6660 2.4185 2.4185 2.5835 2.5835 2.8206 2.8206 3.4702 3.4702 4.3371 4.3371 4.6418 4.6418 4.7444 4.7444 5.0458 5.0458 5.2160 5.2160 5.4244 5.4244 5.7040 5.7040 5.8799 5.8799 6.1736 6.1736 6.8982 6.8982 7.0280 7.0280 7.0838 7.0838 7.5809 7.5809 7.9400 7.9400 8.1988 8.1988 8.4577 8.4577 8.9925 8.9925 9.1999 9.1999 11.7298 11.7298 12.2845 12.2845 12.8650 12.8650 13.4135 13.4135 13.9353 13.9353 14.9041 14.9041 15.0407 15.0407 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 0.0888 ( 4561 PWs) bands (ev): -9.4980 -9.4980 -9.4313 -9.4313 -9.1579 -9.1579 -9.0773 -9.0773 -5.2473 -5.2473 -5.2459 -5.2459 -4.8629 -4.8629 -4.8561 -4.8561 -4.4472 -4.4472 -4.4443 -4.4443 -4.2130 -4.2130 -4.2129 -4.2129 -3.7262 -3.7262 -3.6864 -3.6864 2.4216 2.4216 2.5014 2.5014 3.0377 3.0377 3.4119 3.4119 4.1575 4.1575 4.4438 4.4438 4.7649 4.7649 4.9794 4.9794 5.5257 5.5257 5.5941 5.5941 5.6969 5.6969 6.0516 6.0516 6.2082 6.2082 6.6158 6.6158 6.8458 6.8458 7.0575 7.0575 7.7744 7.7744 7.9163 7.9163 8.2205 8.2205 8.3677 8.3677 9.0612 9.0612 9.1621 9.1621 11.8775 11.8775 12.1541 12.1541 13.0055 13.0055 13.2847 13.2847 14.0244 14.0244 14.3345 14.3345 15.8386 15.8386 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 ( 4533 PWs) bands (ev): -9.8101 -9.8101 -9.6586 -9.6586 -9.1369 -9.1369 -8.9495 -8.9495 -5.2527 -5.2527 -5.2495 -5.2495 -5.1000 -5.1000 -5.0951 -5.0951 -4.4590 -4.4590 -4.4567 -4.4567 -4.3422 -4.3422 -4.3336 -4.3336 -4.2175 -4.2175 -4.2018 -4.2018 2.1866 2.1866 3.3753 3.3753 3.7585 3.7585 4.8162 4.8162 4.8841 4.8841 4.9192 4.9192 5.1526 5.1526 5.4364 5.4364 5.5508 5.5508 5.9092 5.9092 6.0075 6.0075 6.0959 6.0959 6.2503 6.2503 6.3268 6.3268 6.7034 6.7034 6.7338 6.7338 7.4940 7.4940 7.5082 7.5082 7.6768 7.6768 7.7721 7.7721 8.3353 8.3353 8.3856 8.3856 10.2048 10.2048 11.4641 11.4641 12.3572 12.3572 13.8104 13.8104 14.0724 14.0724 15.3641 15.3641 17.4176 17.4176 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 0.0888 ( 4528 PWs) bands (ev): -9.7789 -9.7789 -9.7050 -9.7050 -9.0816 -9.0816 -8.9897 -8.9897 -5.2525 -5.2525 -5.2496 -5.2496 -5.0988 -5.0988 -5.0963 -5.0963 -4.4585 -4.4585 -4.4571 -4.4571 -4.3409 -4.3409 -4.3350 -4.3350 -4.2139 -4.2139 -4.2055 -4.2055 2.3614 2.3614 2.8430 2.8430 4.2993 4.2993 4.7363 4.7363 4.8668 4.8668 4.9317 4.9317 5.1799 5.1799 5.3777 5.3777 5.5785 5.5785 5.7693 5.7693 6.0283 6.0283 6.1039 6.1039 6.3025 6.3025 6.3901 6.3901 6.5799 6.5799 6.6752 6.6752 7.5120 7.5120 7.5169 7.5169 7.7390 7.7390 7.7989 7.7989 8.3071 8.3071 8.3411 8.3411 10.4628 10.4628 11.0367 11.0367 12.7753 12.7753 13.3707 13.3707 14.5176 14.5176 15.0735 15.0735 17.6715 17.6715 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 ( 4548 PWs) bands (ev): -9.6061 -9.6061 -9.4493 -9.4493 -9.2577 -9.2577 -9.0871 -9.0871 -5.2222 -5.2222 -5.2177 -5.2177 -4.9868 -4.9868 -4.9742 -4.9742 -4.4146 -4.4146 -4.4107 -4.4107 -4.3017 -4.3017 -4.2961 -4.2961 -4.0368 -4.0368 -3.9920 -3.9920 2.2330 2.2330 3.0395 3.0395 3.6713 3.6713 4.1681 4.1681 4.3326 4.3326 4.7092 4.7092 4.9402 4.9402 5.2301 5.2301 5.4627 5.4627 5.9035 5.9035 5.9282 5.9282 6.0950 6.0950 6.2390 6.2390 6.6098 6.6098 6.7003 6.7003 6.8288 6.8288 7.4115 7.4115 7.4946 7.4946 7.9636 7.9636 8.0012 8.0012 8.2225 8.2225 8.3982 8.3982 11.0712 11.0712 12.2391 12.2391 12.5383 12.5383 13.6949 13.6949 15.0753 15.0753 16.2945 16.2945 16.8440 16.8440 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 0.0888 ( 4555 PWs) bands (ev): -9.5781 -9.5781 -9.5057 -9.5057 -9.1978 -9.1978 -9.1185 -9.1185 -5.2217 -5.2217 -5.2184 -5.2184 -4.9838 -4.9838 -4.9772 -4.9772 -4.4137 -4.4137 -4.4118 -4.4118 -4.3014 -4.3014 -4.2966 -4.2966 -4.0258 -4.0258 -4.0035 -4.0035 2.3797 2.3797 2.7517 2.7517 3.8340 3.8340 4.0772 4.0772 4.3965 4.3965 4.6526 4.6526 5.0424 5.0424 5.3450 5.3450 5.4917 5.4917 5.7366 5.7366 5.9363 5.9363 6.0508 6.0508 6.2827 6.2827 6.5215 6.5215 6.7275 6.7275 6.8043 6.8043 7.4784 7.4784 7.5306 7.5306 7.9763 7.9763 8.0034 8.0034 8.2150 8.2150 8.3203 8.3203 11.2846 11.2846 11.7797 11.7797 12.9781 12.9781 13.4563 13.4563 15.3698 15.3698 15.9241 15.9241 17.1394 17.1394 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 ( 4564 PWs) bands (ev): -9.4901 -9.4901 -9.3375 -9.3375 -9.2807 -9.2807 -9.1116 -9.1116 -5.2092 -5.2092 -5.2058 -5.2058 -4.9022 -4.9022 -4.8884 -4.8884 -4.4012 -4.4012 -4.3981 -4.3981 -4.2360 -4.2360 -4.2342 -4.2342 -3.8397 -3.8397 -3.7708 -3.7708 2.3494 2.3494 2.6988 2.6988 3.1457 3.1457 3.6967 3.6967 4.1089 4.1089 4.5595 4.5595 4.7663 4.7663 5.0333 5.0333 5.3605 5.3605 5.5767 5.5767 5.8024 5.8024 5.9304 5.9304 6.2260 6.2260 6.7298 6.7298 6.8771 6.8771 7.1418 7.1418 7.5080 7.5080 7.6844 7.6844 8.0592 8.0592 8.3195 8.3195 8.7022 8.7022 8.8625 8.8625 11.8302 11.8302 12.2280 12.2280 13.3513 13.3513 13.3753 13.3753 15.0414 15.0414 15.4014 15.4014 15.5923 15.5923 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 0.0888 ( 4569 PWs) bands (ev): -9.4673 -9.4673 -9.4046 -9.4046 -9.2096 -9.2096 -9.1386 -9.1386 -5.2089 -5.2089 -5.2062 -5.2062 -4.8990 -4.8990 -4.8914 -4.8914 -4.4005 -4.4005 -4.3989 -4.3989 -4.2356 -4.2356 -4.2347 -4.2347 -3.8230 -3.8230 -3.7881 -3.7881 2.4233 2.4233 2.5939 2.5939 3.2670 3.2670 3.5767 3.5767 4.1354 4.1354 4.4559 4.4559 4.7577 4.7577 5.0649 5.0649 5.3720 5.3720 5.6877 5.6877 5.8204 5.8204 6.0318 6.0318 6.2349 6.2349 6.5451 6.5451 6.9048 6.9048 7.0838 7.0838 7.6014 7.6014 7.6774 7.6774 8.0722 8.0722 8.2283 8.2283 8.7514 8.7514 8.8298 8.8298 11.9548 11.9548 12.1587 12.1587 13.3258 13.3258 13.3437 13.3437 15.0604 15.0604 15.1647 15.1647 16.1122 16.1122 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 ( 4555 PWs) bands (ev): -9.4968 -9.4968 -9.3491 -9.3491 -9.2322 -9.2322 -9.0594 -9.0594 -5.2066 -5.2066 -5.2042 -5.2042 -4.8738 -4.8738 -4.8602 -4.8602 -4.3936 -4.3936 -4.3919 -4.3919 -4.2081 -4.2081 -4.2060 -4.2060 -3.7545 -3.7545 -3.6770 -3.6770 2.5326 2.5326 2.5856 2.5856 2.7172 2.7172 3.5073 3.5073 4.0815 4.0815 4.4729 4.4729 4.7395 4.7395 4.9867 4.9867 5.2081 5.2081 5.5288 5.5288 5.7527 5.7527 5.8501 5.8501 6.1911 6.1911 6.7344 6.7344 6.8967 6.8967 7.1680 7.1680 7.5763 7.5763 7.8489 7.8489 8.1079 8.1079 8.3717 8.3717 9.2113 9.2113 9.3541 9.3541 12.2804 12.2804 12.4208 12.4208 13.2933 13.2933 13.4085 13.4085 13.6466 13.6466 14.6566 14.6566 15.3916 15.3916 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 0.7122 0.7122 0.0000 0.0000 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 0.0888 ( 4560 PWs) bands (ev): -9.4726 -9.4726 -9.4076 -9.4076 -9.1674 -9.1674 -9.0899 -9.0899 -5.2066 -5.2066 -5.2043 -5.2043 -4.8706 -4.8706 -4.8632 -4.8632 -4.3933 -4.3933 -4.3923 -4.3923 -4.2080 -4.2080 -4.2062 -4.2062 -3.7357 -3.7357 -3.6965 -3.6965 2.4794 2.4794 2.5080 2.5080 2.9897 2.9897 3.3934 3.3934 4.0753 4.0753 4.4127 4.4127 4.6131 4.6131 4.8520 4.8520 5.3643 5.3643 5.6750 5.6750 5.8023 5.8023 6.0168 6.0168 6.2211 6.2211 6.5340 6.5340 6.9073 6.9073 7.0565 7.0565 7.6869 7.6869 7.8221 7.8221 8.1216 8.1216 8.2696 8.2696 9.2674 9.2674 9.3365 9.3365 12.3535 12.3535 12.4325 12.4325 13.2836 13.2836 13.3601 13.3601 13.7922 13.7922 14.2024 14.2024 16.0216 16.0216 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 0.9993 0.9993 0.9005 0.9005 0.0000 0.0000 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 ( 4575 PWs) bands (ev): -9.4389 -9.4389 -9.3463 -9.3463 -9.2776 -9.2776 -9.1870 -9.1870 -5.1653 -5.1653 -5.1595 -5.1595 -4.9395 -4.9395 -4.9252 -4.9252 -4.3312 -4.3312 -4.3254 -4.3254 -4.2694 -4.2694 -4.2627 -4.2627 -3.9121 -3.9121 -3.8517 -3.8517 2.3360 2.3360 2.7777 2.7777 3.5405 3.5405 3.6815 3.6815 3.9391 3.9391 4.3902 4.3902 4.7356 4.7356 5.0812 5.0812 5.3701 5.3701 5.8572 5.8572 5.8947 5.8947 6.1117 6.1117 6.2250 6.2250 6.3737 6.3737 6.8249 6.8249 7.0920 7.0920 7.3592 7.3592 7.4450 7.4450 8.0567 8.0567 8.1770 8.1770 8.6451 8.6451 8.7767 8.7767 11.9015 11.9015 12.2735 12.2735 13.3748 13.3748 13.6626 13.6626 16.0367 16.0367 16.2569 16.2569 16.3483 16.3483 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 0.0888 ( 4563 PWs) bands (ev): -9.4232 -9.4232 -9.3819 -9.3819 -9.2425 -9.2425 -9.2022 -9.2022 -5.1642 -5.1642 -5.1606 -5.1606 -4.9366 -4.9366 -4.9277 -4.9277 -4.3304 -4.3304 -4.3262 -4.3262 -4.2688 -4.2688 -4.2634 -4.2634 -3.8975 -3.8975 -3.8664 -3.8664 2.4350 2.4350 2.6549 2.6549 3.5489 3.5489 3.6312 3.6312 4.0294 4.0294 4.2804 4.2804 4.8634 4.8634 5.2088 5.2088 5.3590 5.3590 5.5270 5.5270 5.9266 5.9266 6.1008 6.1008 6.2676 6.2676 6.4727 6.4727 6.9233 6.9233 7.0616 7.0616 7.3975 7.3975 7.4439 7.4439 8.0086 8.0086 8.0940 8.0940 8.6856 8.6856 8.7490 8.7490 12.0037 12.0037 12.1905 12.1905 13.4413 13.4413 13.5848 13.5848 16.0013 16.0013 16.1455 16.1455 16.5562 16.5562 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 ( 4563 PWs) bands (ev): -9.4185 -9.4185 -9.3105 -9.3105 -9.2654 -9.2654 -9.1464 -9.1464 -5.1194 -5.1194 -5.1138 -5.1138 -4.9182 -4.9182 -4.9036 -4.9036 -4.3005 -4.3005 -4.2993 -4.2993 -4.1898 -4.1898 -4.1744 -4.1744 -3.8572 -3.8572 -3.7931 -3.7931 2.5541 2.5541 2.6207 2.6207 3.0351 3.0351 3.5424 3.5424 3.7821 3.7821 4.1828 4.1828 4.7278 4.7278 4.8997 4.8997 5.3917 5.3917 5.5876 5.5876 5.8153 5.8153 5.9215 5.9215 6.2008 6.2008 6.3740 6.3740 6.8721 6.8721 7.3058 7.3058 7.5165 7.5165 7.5841 7.5841 7.9462 7.9462 8.1714 8.1714 9.1149 9.1149 9.2351 9.2351 12.7642 12.7642 13.0293 13.0293 13.6010 13.6010 13.8860 13.8860 14.5081 14.5081 14.8201 14.8201 16.3017 16.3017 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 0.9999 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 k = 0.2222 0.5132 0.0888 ( 4560 PWs) bands (ev): -9.4021 -9.4021 -9.3572 -9.3572 -9.2160 -9.2160 -9.1656 -9.1656 -5.1181 -5.1181 -5.1152 -5.1152 -4.9160 -4.9160 -4.9056 -4.9056 -4.3002 -4.3002 -4.2996 -4.2996 -4.1874 -4.1874 -4.1777 -4.1777 -3.8426 -3.8426 -3.8069 -3.8069 2.5592 2.5592 2.6036 2.6036 3.1152 3.1152 3.3441 3.3441 4.0041 4.0041 4.2538 4.2538 4.6477 4.6477 4.8842 4.8842 5.0905 5.0905 5.4386 5.4386 5.9691 5.9691 6.0979 6.0979 6.2651 6.2651 6.5154 6.5154 6.9524 6.9524 7.1712 7.1712 7.5155 7.5155 7.5754 7.5754 7.9159 7.9159 8.0582 8.0582 9.1642 9.1642 9.2219 9.2219 12.8428 12.8428 12.9779 12.9779 13.6722 13.6722 13.8192 13.8192 14.5551 14.5551 14.7003 14.7003 16.4396 16.4396 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): -9.3573 -9.3573 -9.3566 -9.3566 -9.1996 -9.1996 -9.1995 -9.1995 -5.0506 -5.0506 -5.0453 -5.0453 -4.9521 -4.9521 -4.9350 -4.9350 -4.2784 -4.2784 -4.2783 -4.2783 -4.0832 -4.0832 -4.0456 -4.0456 -3.9434 -3.9434 -3.8930 -3.8930 2.6024 2.6024 2.8124 2.8124 3.0688 3.0688 3.0811 3.0811 3.9939 3.9939 3.9953 3.9953 4.4181 4.4181 5.0977 5.0977 5.4917 5.4917 5.4999 5.4999 5.7260 5.7260 5.7547 5.7547 6.1421 6.1421 6.4338 6.4338 6.8784 6.8784 7.4841 7.4841 7.5105 7.5105 7.5480 7.5480 7.8355 7.8355 8.0819 8.0819 9.2130 9.2130 9.2239 9.2239 14.0209 14.0209 14.0992 14.0992 14.1195 14.1195 14.1341 14.1341 14.2778 14.2778 14.5027 14.5027 14.7508 14.7508 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 0.0888 ( 4539 PWs) bands (ev): -9.3573 -9.3573 -9.3566 -9.3566 -9.1996 -9.1996 -9.1995 -9.1995 -5.0508 -5.0508 -5.0447 -5.0447 -4.9519 -4.9519 -4.9350 -4.9350 -4.2784 -4.2784 -4.2780 -4.2780 -4.0838 -4.0838 -4.0446 -4.0446 -3.9437 -3.9437 -3.8926 -3.8926 2.6447 2.6447 2.7509 2.7509 3.0435 3.0435 3.0470 3.0470 4.1515 4.1515 4.1862 4.1862 4.5606 4.5606 4.8778 4.8778 4.9447 4.9447 5.0884 5.0884 6.0560 6.0560 6.1951 6.1951 6.2729 6.2729 6.5343 6.5343 6.9495 6.9495 7.2817 7.2817 7.4858 7.4858 7.5707 7.5707 7.7982 7.7982 7.9567 7.9567 9.2387 9.2387 9.2409 9.2409 14.0398 14.0398 14.0824 14.0824 14.1656 14.1656 14.1806 14.1806 14.2793 14.2793 14.4556 14.4556 14.7445 14.7445 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 9.3665 ev ! total energy = -580.13875547 Ry Harris-Foulkes estimate = -580.13875547 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.10486910 Ry hartree contribution = 131.80125532 Ry xc contribution = -185.75958608 Ry ewald contribution = -388.07549075 Ry smearing contrib. (-TS) = -0.00006487 Ry convergence has been achieved in 11 iterations Writing output data file InAuO2.save init_run : 1.78s CPU 1.89s WALL ( 1 calls) electrons : 61.42s CPU 62.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.43s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 52.45s CPU 53.25s WALL ( 11 calls) sum_band : 7.52s CPU 7.59s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 1.37s CPU 1.43s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 552 calls) cegterg : 50.70s CPU 51.43s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.34s WALL ( 264 calls) addusdens : 1.14s CPU 1.15s WALL ( 11 calls) Called by *egterg: h_psi : 25.59s CPU 25.99s WALL ( 1203 calls) s_psi : 4.20s CPU 4.27s WALL ( 1203 calls) g_psi : 0.07s CPU 0.07s WALL ( 915 calls) cdiaghg : 15.89s CPU 16.09s WALL ( 1179 calls) cegterg:over : 2.36s CPU 2.29s WALL ( 915 calls) cegterg:upda : 1.63s CPU 1.71s WALL ( 915 calls) cegterg:last : 0.56s CPU 0.60s WALL ( 270 calls) cdiaghg:chol : 0.94s CPU 0.96s WALL ( 1179 calls) cdiaghg:inve : 0.58s CPU 0.66s WALL ( 1179 calls) cdiaghg:para : 1.16s CPU 1.25s WALL ( 2358 calls) Called by h_psi: h_psi:vloc : 20.30s CPU 20.68s WALL ( 1203 calls) h_psi:vnl : 5.17s CPU 5.19s WALL ( 1203 calls) add_vuspsi : 2.70s CPU 2.74s WALL ( 1203 calls) General routines calbec : 3.33s CPU 3.28s WALL ( 1467 calls) fft : 0.15s CPU 0.15s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 21.53s CPU 22.06s WALL ( 312008 calls) interpolate : 0.05s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 8.23s CPU 8.80s WALL ( 312456 calls) PWSCF : 1m 7.15s CPU 1m 9.38s WALL This run was terminated on: 13:32:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=