Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:31:20 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 26 12 3 2748 808 127 Max 27 13 4 2773 824 150 Sum 955 433 127 99389 29443 4911 bravais-lattice index = 14 lattice parameter (alat) = 5.7499 a.u. unit-cell volume = 675.4376 (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)= 5.749869 celldm(2)= 1.000000 celldm(3)= 4.102803 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 4.102803 ) 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 0.243736 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Ga 13.00 69.72300 Ga( 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 ) ( -2.0514017 ) 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 ) ( 2.0514017 ) 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 ) ( -2.0514017 ) 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 ) ( -2.0514017 ) 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 ) ( 2.0514017 ) 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 ) ( 2.0514017 ) 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 ) ( 2.0514017 ) 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 ) ( -2.0514017 ) 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 ) ( 2.0514017 ) 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 ) ( 2.0514017 ) 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 ) ( -2.0514017 ) 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 ) ( -2.0514017 ) 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 0.0812453), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0812453), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0812453), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0812453), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0812453), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0812453), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0812453), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0812453), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0812453), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0812453), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0812453), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0812453), 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: 99389 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 29443 G-vectors FFT dimensions: ( 25, 25, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 222, 86) NL pseudopotentials 0.33 Mb ( 111, 192) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2767) G-vector shells 0.01 Mb ( 1251) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 222, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 71.99436, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 7.9 secs total energy = -640.61160314 Ry Harris-Foulkes estimate = -642.31133667 Ry estimated scf accuracy < 2.14006503 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.0 secs total energy = -640.40844044 Ry Harris-Foulkes estimate = -643.37230383 Ry estimated scf accuracy < 7.58109651 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 3.6 total cpu time spent up to now is 19.3 secs total energy = -641.91252402 Ry Harris-Foulkes estimate = -641.96504644 Ry estimated scf accuracy < 0.12621984 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 4.2 total cpu time spent up to now is 24.2 secs total energy = -641.93330301 Ry Harris-Foulkes estimate = -641.93642410 Ry estimated scf accuracy < 0.01164515 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 4.7 total cpu time spent up to now is 29.7 secs total energy = -641.93553817 Ry Harris-Foulkes estimate = -641.93662167 Ry estimated scf accuracy < 0.00235195 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 4.7 total cpu time spent up to now is 34.7 secs total energy = -641.93607675 Ry Harris-Foulkes estimate = -641.93611801 Ry estimated scf accuracy < 0.00009070 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 4.0 total cpu time spent up to now is 41.0 secs total energy = -641.93612522 Ry Harris-Foulkes estimate = -641.93612841 Ry estimated scf accuracy < 0.00000917 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 44.7 secs total energy = -641.93612646 Ry Harris-Foulkes estimate = -641.93612683 Ry estimated scf accuracy < 0.00000102 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 3.5 total cpu time spent up to now is 49.5 secs total energy = -641.93612674 Ry Harris-Foulkes estimate = -641.93612678 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.8 total cpu time spent up to now is 54.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3687 PWs) bands (ev): -9.8251 -9.8251 -9.7247 -9.7247 -8.0809 -8.0809 -7.8987 -7.8987 -4.1672 -4.1672 -4.1664 -4.1664 -4.0699 -4.0699 -4.0619 -4.0619 -3.7595 -3.7595 -3.7535 -3.7535 -3.5648 -3.5648 -3.5583 -3.5583 -3.5538 -3.5538 -3.5532 -3.5532 2.7179 2.7179 4.1457 4.1457 4.5952 4.5952 4.8543 4.8543 5.0710 5.0710 6.5793 6.5793 6.5982 6.5982 6.9864 6.9864 7.0301 7.0301 7.0682 7.0682 7.3613 7.3613 7.4889 7.4889 7.7234 7.7234 7.7723 7.7723 7.9416 7.9416 7.9548 7.9548 8.1084 8.1084 8.1094 8.1094 8.9119 8.9119 8.9194 8.9194 9.4861 9.4861 9.5216 9.5216 10.7360 10.7360 12.3487 12.3487 13.3103 13.3103 14.9606 14.9606 15.2223 15.2223 16.1380 16.1380 18.9335 18.9335 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 0.0812 ( 3700 PWs) bands (ev): -9.8016 -9.8016 -9.7515 -9.7515 -8.0340 -8.0340 -7.9430 -7.9430 -4.1670 -4.1670 -4.1667 -4.1667 -4.0680 -4.0680 -4.0637 -4.0637 -3.7581 -3.7581 -3.7550 -3.7550 -3.5633 -3.5633 -3.5598 -3.5598 -3.5536 -3.5536 -3.5534 -3.5534 2.9281 2.9281 3.5104 3.5104 4.8144 4.8144 4.8473 4.8473 5.6344 5.6344 6.5467 6.5467 6.5841 6.5841 6.5936 6.5936 7.0143 7.0143 7.0760 7.0760 7.3849 7.3849 7.4454 7.4454 7.7817 7.7817 7.8292 7.8292 7.8901 7.8901 7.9171 7.9171 8.1083 8.1083 8.1089 8.1089 8.9258 8.9258 8.9347 8.9347 9.4953 9.4953 9.5131 9.5131 11.0719 11.0719 11.7997 11.7997 13.8458 13.8458 14.5473 14.5473 15.5286 15.5286 15.9318 15.9318 19.1243 19.1244 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 ( 3677 PWs) bands (ev): -9.7016 -9.7016 -9.5997 -9.5997 -8.1005 -8.1005 -7.9267 -7.9267 -4.1340 -4.1340 -4.1326 -4.1326 -4.0354 -4.0354 -4.0309 -4.0309 -3.7228 -3.7228 -3.7212 -3.7212 -3.5634 -3.5634 -3.5580 -3.5580 -3.5362 -3.5362 -3.5344 -3.5344 2.7745 2.7745 4.1359 4.1359 4.7609 4.7609 5.0968 5.0968 5.1902 5.1902 6.2577 6.2577 6.5121 6.5121 6.6705 6.6705 6.7357 6.7357 6.9806 6.9806 7.0824 7.0824 7.3391 7.3391 7.4021 7.4021 7.4742 7.4742 7.7183 7.7183 8.0902 8.0902 8.1772 8.1772 8.1929 8.1929 8.7639 8.7639 8.7992 8.7992 9.3973 9.3973 9.4693 9.4693 11.1906 11.1906 13.0350 13.0350 13.2776 13.2776 15.3514 15.3514 15.4789 15.4789 16.6794 16.6794 18.9398 18.9398 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 0.0812 ( 3687 PWs) bands (ev): -9.6778 -9.6778 -9.6271 -9.6271 -8.0554 -8.0554 -7.9687 -7.9687 -4.1337 -4.1337 -4.1330 -4.1330 -4.0342 -4.0342 -4.0320 -4.0320 -3.7225 -3.7225 -3.7216 -3.7216 -3.5621 -3.5621 -3.5594 -3.5594 -3.5358 -3.5358 -3.5349 -3.5349 2.9811 2.9811 3.5493 3.5493 5.0476 5.0476 5.0879 5.0879 5.6065 5.6065 6.2312 6.2312 6.4731 6.4731 6.5428 6.5428 6.7306 6.7306 6.8101 6.8101 7.0845 7.0845 7.1895 7.1895 7.4883 7.4883 7.6430 7.6430 7.7047 7.7047 7.9595 7.9595 8.1777 8.1777 8.1805 8.1805 8.8026 8.8026 8.8360 8.8360 9.3985 9.3985 9.4392 9.4392 11.5227 11.5227 12.2697 12.2697 14.0334 14.0334 14.7940 14.7940 15.9509 15.9509 16.4374 16.4374 19.1973 19.1973 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 ( 3683 PWs) bands (ev): -9.3662 -9.3662 -9.2599 -9.2599 -8.1540 -8.1540 -7.9990 -7.9990 -4.0959 -4.0959 -4.0936 -4.0936 -3.9361 -3.9361 -3.9315 -3.9315 -3.6744 -3.6744 -3.6702 -3.6702 -3.5472 -3.5472 -3.5432 -3.5432 -3.4342 -3.4342 -3.4151 -3.4151 2.8727 2.8727 3.9599 3.9599 4.6864 4.6864 5.1605 5.1605 5.4278 5.4278 5.6393 5.6393 6.0185 6.0185 6.0478 6.0478 6.5178 6.5178 6.6098 6.6098 6.8681 6.8681 7.0111 7.0111 7.2721 7.2721 7.3165 7.3165 7.5127 7.5127 8.1710 8.1710 8.3774 8.3774 8.4357 8.4357 8.5233 8.5233 8.6057 8.6057 9.1672 9.1672 9.4559 9.4559 11.9149 11.9149 13.1727 13.1727 14.3491 14.3491 15.5572 15.5572 16.5478 16.5478 17.8238 17.8238 18.8934 18.8934 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 0.0812 ( 3671 PWs) bands (ev): -9.3419 -9.3419 -9.2890 -9.2890 -8.1128 -8.1128 -8.0356 -8.0356 -4.0953 -4.0953 -4.0941 -4.0941 -3.9349 -3.9349 -3.9326 -3.9326 -3.6733 -3.6733 -3.6713 -3.6713 -3.5463 -3.5463 -3.5442 -3.5442 -3.4294 -3.4294 -3.4199 -3.4199 3.0579 3.0579 3.5441 3.5441 4.9121 4.9121 5.0866 5.0866 5.6466 5.6466 5.6663 5.6663 5.8759 5.8759 6.1680 6.1680 6.5283 6.5283 6.6421 6.6421 6.7526 6.7526 6.8978 6.8978 7.2882 7.2882 7.4186 7.4186 7.5390 7.5390 7.9098 7.9098 8.4340 8.4340 8.4774 8.4774 8.5424 8.5424 8.6233 8.6233 9.2247 9.2247 9.3800 9.3800 12.1894 12.1894 12.7800 12.7800 14.7092 14.7092 15.2555 15.2555 16.8687 16.8687 17.4478 17.4478 19.2962 19.2962 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 ( 3681 PWs) bands (ev): -8.9285 -8.9285 -8.8151 -8.8151 -8.2303 -8.2303 -8.0930 -8.0930 -4.0870 -4.0870 -4.0844 -4.0844 -3.8455 -3.8455 -3.8391 -3.8391 -3.6658 -3.6658 -3.6615 -3.6615 -3.5073 -3.5073 -3.5059 -3.5059 -3.2193 -3.2193 -3.1737 -3.1737 2.8659 2.8659 3.3132 3.3132 3.9145 3.9145 4.3615 4.3615 5.3620 5.3620 5.6671 5.6671 5.7714 5.7714 5.8389 5.8389 6.0872 6.0872 6.2089 6.2089 6.3852 6.3852 7.0320 7.0320 7.3113 7.3113 7.6849 7.6849 7.8987 7.8987 8.1778 8.1778 8.4807 8.4807 8.6508 8.6508 8.8901 8.8901 9.0956 9.0956 9.3110 9.3110 9.5373 9.5373 12.4329 12.4329 13.0477 13.0477 15.2862 15.2862 15.4602 15.4602 17.1424 17.1424 18.2640 18.2640 19.1667 19.1667 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 0.0812 ( 3678 PWs) bands (ev): -8.9038 -8.9038 -8.8478 -8.8478 -8.1916 -8.1916 -8.1236 -8.1236 -4.0863 -4.0863 -4.0850 -4.0850 -3.8439 -3.8439 -3.8407 -3.8407 -3.6647 -3.6647 -3.6626 -3.6626 -3.5069 -3.5069 -3.5062 -3.5062 -3.2082 -3.2082 -3.1855 -3.1855 2.9686 2.9686 3.1901 3.1901 4.0105 4.0105 4.2551 4.2551 5.2682 5.2682 5.5134 5.5134 5.8350 5.8350 5.9191 5.9191 6.1993 6.1993 6.3068 6.3068 6.4519 6.4519 7.0933 7.0933 7.3369 7.3369 7.6299 7.6299 7.7484 7.7484 7.9345 7.9345 8.6585 8.6585 8.7059 8.7059 8.9169 8.9169 9.0507 9.0507 9.3567 9.3567 9.4709 9.4709 12.5974 12.5974 12.9044 12.9044 15.3104 15.3104 15.3952 15.3952 17.4195 17.4195 17.9647 17.9647 19.2430 19.2431 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 ( 3684 PWs) bands (ev): -8.5555 -8.5555 -8.4361 -8.4361 -8.3361 -8.3361 -8.2081 -8.2081 -4.0929 -4.0929 -4.0908 -4.0908 -3.8148 -3.8148 -3.8100 -3.8100 -3.6515 -3.6515 -3.6474 -3.6474 -3.4749 -3.4749 -3.4748 -3.4748 -3.0416 -3.0416 -2.9827 -2.9827 2.6993 2.6993 2.7519 2.7519 3.3955 3.3955 3.8710 3.8710 5.4016 5.4016 5.4322 5.4322 5.6699 5.6699 5.8118 5.8118 5.8626 5.8626 6.0393 6.0393 6.1016 6.1016 6.7636 6.7636 7.1882 7.1882 7.7621 7.7621 7.8662 7.8662 8.1632 8.1632 8.5162 8.5162 9.1645 9.1645 9.4733 9.4733 9.5629 9.5629 10.2855 10.2855 10.6699 10.6699 12.5234 12.5234 13.1946 13.1946 15.0743 15.0743 15.5015 15.5015 16.1217 16.1217 16.7992 16.7992 17.3771 17.3771 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 0.0812 ( 3680 PWs) bands (ev): -8.5353 -8.5353 -8.4820 -8.4820 -8.2881 -8.2881 -8.2304 -8.2304 -4.0923 -4.0923 -4.0913 -4.0913 -3.8135 -3.8135 -3.8111 -3.8111 -3.6504 -3.6504 -3.6484 -3.6484 -3.4749 -3.4749 -3.4748 -3.4748 -3.0272 -3.0272 -2.9977 -2.9977 2.6887 2.6887 2.7176 2.7176 3.5707 3.5707 3.8311 3.8311 5.1019 5.1019 5.2183 5.2183 5.6933 5.6933 5.7788 5.7788 5.9851 5.9851 6.0428 6.0428 6.5332 6.5332 7.0555 7.0555 7.2738 7.2738 7.4923 7.4923 7.6621 7.6621 7.8830 7.8830 8.8056 8.8056 9.0815 9.0815 9.4832 9.4832 9.5268 9.5268 10.4087 10.4087 10.5966 10.5966 12.6977 12.6977 13.0314 13.0314 15.1929 15.1929 15.4153 15.4153 16.1777 16.1777 16.4293 16.4293 17.9964 17.9964 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 ( 3673 PWs) bands (ev): -9.4719 -9.4719 -9.3671 -9.3671 -8.1368 -8.1368 -7.9764 -7.9764 -4.0989 -4.0989 -4.0967 -4.0967 -3.9691 -3.9691 -3.9664 -3.9664 -3.6748 -3.6748 -3.6732 -3.6732 -3.5616 -3.5616 -3.5564 -3.5564 -3.4744 -3.4744 -3.4629 -3.4629 2.8517 2.8517 4.0527 4.0527 4.8235 4.8235 5.4213 5.4213 5.4771 5.4771 5.6532 5.6532 5.8545 5.8545 6.2396 6.2396 6.5846 6.5846 6.6959 6.6959 6.8536 6.8536 7.0809 7.0809 7.1714 7.1714 7.4862 7.4862 7.7519 7.7519 7.8413 7.8413 8.3225 8.3225 8.3565 8.3565 8.5915 8.5915 8.6614 8.6614 9.3006 9.3006 9.3623 9.3623 11.7493 11.7493 13.2097 13.2097 14.0169 14.0169 15.5448 15.5448 16.3269 16.3269 17.5525 17.5525 18.8425 18.8425 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 0.0812 ( 3681 PWs) bands (ev): -9.4478 -9.4478 -9.3956 -9.3956 -8.0946 -8.0946 -8.0146 -8.0146 -4.0989 -4.0989 -4.0968 -4.0968 -3.9686 -3.9686 -3.9670 -3.9670 -3.6745 -3.6745 -3.6736 -3.6736 -3.5610 -3.5610 -3.5571 -3.5571 -3.4717 -3.4717 -3.4658 -3.4658 3.0463 3.0463 3.5688 3.5688 5.2121 5.2121 5.3807 5.3807 5.5813 5.5813 5.6802 5.6802 5.8791 5.8791 6.0952 6.0952 6.5813 6.5813 6.7045 6.7045 6.8750 6.8750 7.0327 7.0327 7.3120 7.3120 7.3652 7.3652 7.6836 7.6836 7.7100 7.7100 8.3526 8.3526 8.3710 8.3710 8.6518 8.6518 8.7084 8.7084 9.2777 9.2777 9.3193 9.3193 12.0450 12.0450 12.7010 12.7010 14.5103 14.5103 15.1672 15.1672 16.6750 16.6750 17.2266 17.2266 19.2121 19.2121 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 ( 3687 PWs) bands (ev): -9.0844 -9.0844 -8.9737 -8.9737 -8.1991 -8.1991 -8.0565 -8.0565 -4.0711 -4.0711 -4.0683 -4.0683 -3.8844 -3.8844 -3.8781 -3.8781 -3.6408 -3.6408 -3.6382 -3.6382 -3.5354 -3.5354 -3.5317 -3.5317 -3.3142 -3.3142 -3.2785 -3.2785 2.9020 2.9020 3.6385 3.6385 4.4125 4.4125 4.7230 4.7230 5.1377 5.1377 5.4573 5.4573 5.6649 5.6649 6.1325 6.1325 6.3184 6.3184 6.4905 6.4905 6.8319 6.8319 6.9851 6.9851 7.2195 7.2195 7.4289 7.4289 7.5774 7.5774 7.8520 7.8520 8.1563 8.1563 8.2875 8.2875 8.9304 8.9304 9.0501 9.0501 9.2599 9.2599 9.4211 9.4211 12.3741 12.3741 13.0936 13.0936 15.1542 15.1542 15.6789 15.6789 17.3855 17.3855 18.6399 18.6399 18.9401 18.9401 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 0.0812 ( 3673 PWs) bands (ev): -9.0597 -9.0597 -9.0048 -9.0048 -8.1600 -8.1600 -8.0892 -8.0892 -4.0708 -4.0708 -4.0685 -4.0685 -3.8828 -3.8828 -3.8796 -3.8796 -3.6402 -3.6402 -3.6387 -3.6387 -3.5351 -3.5351 -3.5319 -3.5319 -3.3055 -3.3055 -3.2876 -3.2876 3.0506 3.0506 3.4055 3.4055 4.4978 4.4978 4.6682 4.6682 5.1410 5.1410 5.3110 5.3110 5.9562 5.9562 6.1379 6.1379 6.3583 6.3583 6.5549 6.5549 6.7165 6.7165 6.9821 6.9821 7.2167 7.2167 7.4307 7.4307 7.5145 7.5145 7.6872 7.6872 8.2502 8.2502 8.3723 8.3723 8.9350 8.9350 9.0186 9.0186 9.2811 9.2811 9.3631 9.3631 12.5570 12.5570 12.9130 12.9130 15.2861 15.2861 15.5425 15.5425 17.6197 17.6197 18.1470 18.1470 19.4552 19.4552 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 ( 3679 PWs) bands (ev): -8.6812 -8.6812 -8.5635 -8.5635 -8.2789 -8.2789 -8.1492 -8.1492 -4.0613 -4.0613 -4.0590 -4.0590 -3.8321 -3.8321 -3.8264 -3.8264 -3.6212 -3.6212 -3.6192 -3.6192 -3.4918 -3.4918 -3.4908 -3.4908 -3.1281 -3.1281 -3.0754 -3.0754 2.8205 2.8205 2.9976 2.9976 3.6745 3.6745 4.1332 4.1332 5.0079 5.0079 5.4003 5.4003 5.5515 5.5515 5.9014 5.9014 6.0351 6.0351 6.1917 6.1917 6.4523 6.4523 6.7864 6.7864 7.1827 7.1827 7.6789 7.6789 7.8409 7.8409 7.9950 7.9950 8.3691 8.3691 8.6246 8.6246 8.9402 8.9402 9.2523 9.2523 10.0410 10.0410 10.3059 10.3059 12.8118 12.8118 13.2723 13.2723 15.5098 15.5098 15.7098 15.7098 17.4688 17.4688 17.7163 17.7163 17.9749 17.9749 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 0.0812 ( 3676 PWs) bands (ev): -8.6578 -8.6578 -8.6010 -8.6010 -8.2384 -8.2384 -8.1756 -8.1756 -4.0611 -4.0611 -4.0592 -4.0592 -3.8307 -3.8307 -3.8277 -3.8277 -3.6207 -3.6207 -3.6196 -3.6196 -3.4917 -3.4917 -3.4910 -3.4910 -3.1152 -3.1152 -3.0888 -3.0888 2.8571 2.8571 2.9460 2.9460 3.8009 3.8009 4.0583 4.0583 4.9577 4.9577 5.1551 5.1551 5.6728 5.6728 5.9012 5.9012 6.0919 6.0919 6.1870 6.1870 6.5804 6.5804 6.9928 6.9928 7.2313 7.2313 7.4868 7.4868 7.6875 7.6875 7.9234 7.9234 8.5090 8.5090 8.6270 8.6270 8.9704 8.9704 9.1471 9.1471 10.1252 10.1252 10.2541 10.2541 12.9382 12.9382 13.1685 13.1685 15.5519 15.5519 15.6542 15.6542 17.4798 17.4798 17.5543 17.5543 18.4019 18.4019 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 ( 3686 PWs) bands (ev): -8.4275 -8.4275 -8.3927 -8.3927 -8.3092 -8.3092 -8.2646 -8.2646 -4.0607 -4.0607 -4.0589 -4.0589 -3.8191 -3.8191 -3.8141 -3.8141 -3.6085 -3.6085 -3.6074 -3.6074 -3.4727 -3.4727 -3.4716 -3.4716 -3.0478 -3.0478 -2.9909 -2.9909 2.7040 2.7040 2.7302 2.7302 3.4180 3.4180 3.9192 3.9192 5.0049 5.0049 5.3112 5.3112 5.5005 5.5005 5.8212 5.8212 5.9487 5.9487 6.1039 6.1039 6.2755 6.2755 6.7053 6.7053 7.0395 7.0395 7.6734 7.6734 7.8514 7.8514 7.9818 7.9818 8.4602 8.4602 8.9592 8.9592 9.2085 9.2085 9.3635 9.3635 10.6314 10.6314 10.8771 10.8771 13.3446 13.3446 13.6552 13.6552 15.3610 15.3610 15.5670 15.5670 15.7918 15.7918 16.4625 16.4625 17.9146 17.9146 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 0.8652 0.8652 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 0.0812 ( 3678 PWs) bands (ev): -8.4208 -8.4208 -8.4041 -8.4041 -8.2953 -8.2953 -8.2737 -8.2737 -4.0606 -4.0606 -4.0588 -4.0588 -3.8178 -3.8178 -3.8152 -3.8152 -3.6082 -3.6082 -3.6076 -3.6076 -3.4726 -3.4726 -3.4717 -3.4717 -3.0339 -3.0339 -3.0052 -3.0052 2.6880 2.6880 2.7012 2.7012 3.5921 3.5921 3.8613 3.8613 4.9486 4.9486 5.1665 5.1665 5.4633 5.4633 5.6355 5.6355 6.0223 6.0223 6.0845 6.0845 6.5855 6.5855 6.9783 6.9783 7.2258 7.2258 7.3767 7.3767 7.7267 7.7267 7.8193 7.8193 8.6274 8.6274 8.8878 8.8878 9.2238 9.2238 9.2977 9.2977 10.7265 10.7265 10.8463 10.8463 13.4336 13.4336 13.5911 13.5911 15.3858 15.3858 15.4986 15.4986 15.9183 15.9183 16.2196 16.2196 18.3713 18.3713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9841 0.9841 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 ( 3668 PWs) bands (ev): -8.7315 -8.7315 -8.6147 -8.6147 -8.2568 -8.2568 -8.1265 -8.1265 -4.0266 -4.0266 -4.0233 -4.0233 -3.8562 -3.8562 -3.8501 -3.8501 -3.5740 -3.5740 -3.5696 -3.5696 -3.5126 -3.5126 -3.5089 -3.5089 -3.1911 -3.1911 -3.1434 -3.1434 2.8914 2.8914 3.1931 3.1931 4.2105 4.2105 4.2682 4.2682 4.4124 4.4124 5.1022 5.1022 5.5775 5.5775 6.1110 6.1110 6.1934 6.1934 6.5297 6.5297 6.6530 6.6530 6.9853 6.9853 7.1426 7.1426 7.3138 7.3138 7.5813 7.5813 7.8005 7.8005 8.0058 8.0058 8.1618 8.1618 8.8970 8.8970 9.0419 9.0419 10.0396 10.0396 10.2749 10.2749 13.1292 13.1292 13.1982 13.1982 15.8622 15.8622 15.9207 15.9207 18.6267 18.6267 18.8690 18.8690 18.9227 18.9228 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 0.0812 ( 3672 PWs) bands (ev): -8.7075 -8.7075 -8.6506 -8.6506 -8.2176 -8.2176 -8.1539 -8.1539 -4.0262 -4.0262 -4.0238 -4.0238 -3.8550 -3.8550 -3.8513 -3.8513 -3.5735 -3.5735 -3.5702 -3.5702 -3.5125 -3.5125 -3.5092 -3.5092 -3.1796 -3.1796 -3.1553 -3.1553 2.9660 2.9660 3.1172 3.1172 4.2184 4.2184 4.2543 4.2543 4.5113 4.5113 4.8253 4.8253 5.8154 5.8154 6.1415 6.1415 6.2582 6.2582 6.4471 6.4471 6.6721 6.6721 6.8389 6.8389 7.0521 7.0521 7.3930 7.3930 7.6950 7.6950 7.7831 7.7831 8.0712 8.0712 8.2025 8.2025 8.8315 8.8315 8.9285 8.9285 10.1166 10.1166 10.2301 10.2301 13.1601 13.1601 13.1949 13.1949 15.8730 15.8730 15.9023 15.9023 18.6210 18.6210 18.7470 18.7471 19.0920 19.0920 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 ( 3647 PWs) bands (ev): -8.4549 -8.4549 -8.3334 -8.3334 -8.3231 -8.3231 -8.1995 -8.1995 -3.9900 -3.9900 -3.9870 -3.9870 -3.8454 -3.8454 -3.8394 -3.8394 -3.5358 -3.5358 -3.5349 -3.5349 -3.4556 -3.4556 -3.4454 -3.4454 -3.1430 -3.1430 -3.0954 -3.0954 2.8500 2.8500 2.8733 2.8733 3.6974 3.6974 4.2130 4.2130 4.2914 4.2914 4.8119 4.8119 5.5543 5.5543 5.7108 5.7108 6.1779 6.1779 6.4054 6.4054 6.5715 6.5715 6.6899 6.6899 7.0726 7.0726 7.1803 7.1803 7.6802 7.6802 8.0878 8.0878 8.2684 8.2684 8.3771 8.3771 8.7366 8.7366 9.0043 9.0043 10.5433 10.5433 10.7347 10.7347 14.1611 14.1611 14.4951 14.4951 15.8221 15.8221 16.2623 16.2623 16.7862 16.7862 16.8722 16.8722 19.0361 19.0361 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 0.0812 ( 3672 PWs) bands (ev): -8.4381 -8.4381 -8.3920 -8.3920 -8.2640 -8.2640 -8.2169 -8.2169 -3.9896 -3.9896 -3.9877 -3.9877 -3.8446 -3.8446 -3.8404 -3.8404 -3.5357 -3.5357 -3.5351 -3.5351 -3.4539 -3.4539 -3.4478 -3.4478 -3.1317 -3.1317 -3.1066 -3.1066 2.8477 2.8477 2.8637 2.8637 3.7844 3.7844 3.9962 3.9962 4.5379 4.5379 4.7950 4.7950 5.4667 5.4667 5.6581 5.6581 6.0509 6.0509 6.2819 6.2819 6.6347 6.6347 6.7875 6.7875 7.1336 7.1336 7.4928 7.4928 7.7307 7.7307 7.9365 7.9365 8.2506 8.2506 8.3792 8.3792 8.7029 8.7029 8.8619 8.8619 10.6177 10.6177 10.7106 10.7106 14.2493 14.2493 14.4163 14.4163 15.9318 15.9318 16.1532 16.1532 16.7996 16.7996 16.8441 16.8441 19.1000 19.1000 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 ( 3642 PWs) bands (ev): -8.3524 -8.3524 -8.3518 -8.3518 -8.2302 -8.2302 -8.2299 -8.2299 -3.9333 -3.9333 -3.9311 -3.9311 -3.8710 -3.8710 -3.8632 -3.8632 -3.5200 -3.5200 -3.5197 -3.5197 -3.3438 -3.3438 -3.3157 -3.3157 -3.2397 -3.2397 -3.2057 -3.2057 2.8356 2.8356 2.9712 2.9712 3.8224 3.8224 3.8268 3.8268 4.4960 4.4960 4.5178 4.5178 5.1826 5.1826 5.7667 5.7667 6.2863 6.2863 6.3238 6.3238 6.6569 6.6569 6.6980 6.6980 6.8812 6.8812 7.3056 7.3056 7.6327 7.6327 8.1411 8.1411 8.1798 8.1798 8.3907 8.3907 8.5148 8.5148 8.8606 8.8606 10.6099 10.6099 10.6175 10.6175 16.0392 16.0392 16.0538 16.0538 16.1026 16.1026 16.5073 16.5073 16.5367 16.5367 16.6170 16.6170 17.0006 17.0006 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 0.0812 ( 3666 PWs) bands (ev): -8.3525 -8.3525 -8.3519 -8.3519 -8.2302 -8.2302 -8.2299 -8.2299 -3.9337 -3.9337 -3.9310 -3.9310 -3.8711 -3.8711 -3.8633 -3.8633 -3.5201 -3.5201 -3.5198 -3.5198 -3.3443 -3.3443 -3.3153 -3.3153 -3.2399 -3.2399 -3.2056 -3.2056 2.8663 2.8663 2.9344 2.9344 3.7783 3.7783 3.7812 3.7812 4.6475 4.6475 4.6514 4.6514 5.2952 5.2952 5.5911 5.5911 5.8397 5.8397 6.0011 6.0011 6.8115 6.8115 6.9153 6.9153 7.2397 7.2397 7.5338 7.5338 7.7241 7.7241 8.0342 8.0342 8.1115 8.1115 8.3081 8.3081 8.4875 8.4875 8.6736 8.6736 10.6408 10.6408 10.6419 10.6419 16.1036 16.1036 16.1241 16.1241 16.1377 16.1377 16.4088 16.4088 16.4693 16.4693 16.6587 16.6587 17.0006 17.0007 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 the Fermi energy is 10.9024 ev ! total energy = -641.93612677 Ry Harris-Foulkes estimate = -641.93612677 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -249.02695801 Ry hartree contribution = 197.37539687 Ry xc contribution = -180.66521670 Ry ewald contribution = -409.61932132 Ry smearing contrib. (-TS) = -0.00002761 Ry convergence has been achieved in 10 iterations Writing output data file GaAuO2.save init_run : 1.57s CPU 1.67s WALL ( 1 calls) electrons : 49.76s CPU 50.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.27s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.78s CPU 43.50s WALL ( 10 calls) sum_band : 5.89s CPU 5.95s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 1.06s CPU 1.10s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 504 calls) cegterg : 41.52s CPU 42.12s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.22s WALL ( 240 calls) addusdens : 0.80s CPU 0.79s WALL ( 10 calls) Called by *egterg: h_psi : 19.86s CPU 20.16s WALL ( 1165 calls) s_psi : 3.63s CPU 3.56s WALL ( 1165 calls) g_psi : 0.06s CPU 0.05s WALL ( 901 calls) cdiaghg : 14.48s CPU 14.79s WALL ( 1141 calls) cegterg:over : 1.65s CPU 1.68s WALL ( 901 calls) cegterg:upda : 1.16s CPU 1.26s WALL ( 901 calls) cegterg:last : 0.43s CPU 0.42s WALL ( 240 calls) cdiaghg:chol : 0.84s CPU 0.87s WALL ( 1141 calls) cdiaghg:inve : 0.59s CPU 0.61s WALL ( 1141 calls) cdiaghg:para : 1.13s CPU 1.13s WALL ( 2282 calls) Called by h_psi: h_psi:vloc : 15.47s CPU 15.77s WALL ( 1165 calls) h_psi:vnl : 4.32s CPU 4.33s WALL ( 1165 calls) add_vuspsi : 2.38s CPU 2.30s WALL ( 1165 calls) General routines calbec : 2.60s CPU 2.70s WALL ( 1405 calls) fft : 0.10s CPU 0.12s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 16.55s CPU 16.98s WALL ( 278504 calls) interpolate : 0.03s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 7.13s CPU 7.19s WALL ( 278913 calls) PWSCF : 55.11s CPU 57.30s WALL This run was terminated on: 13:32:17 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=