Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:45:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 14 4 2966 1060 170 Max 29 15 5 2993 1095 189 Sum 1039 517 163 107501 38641 6439 bravais-lattice index = 14 lattice parameter (alat) = 6.1435 a.u. unit-cell volume = 789.7612 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.143499 celldm(2)= 1.000000 celldm(3)= 3.932944 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 3.932944 ) 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 0.254262 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sc 11.00 44.95590 Sc( 1.00) Rb 9.00 85.46780 Rb( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.9664719 ) 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 ) ( 1.9664719 ) 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 ) ( -1.9664719 ) 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 ) ( -1.9664719 ) 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 ) ( 1.9664719 ) 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 ) ( 1.9664719 ) 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 ) ( 1.9664719 ) 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 ) ( -1.9664719 ) 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 ) ( 1.9664719 ) 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 ) ( 1.9664719 ) 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 ) ( -1.9664719 ) 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 ) ( -1.9664719 ) 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 0.0847542), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0847542), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0847542), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0847542), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0847542), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0847542), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0847542), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0847542), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0847542), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0847542), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0847542), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0847542), 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: 107501 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 38641 G-vectors FFT dimensions: ( 27, 27, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 300, 76) NL pseudopotentials 0.44 Mb ( 150, 192) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2991) G-vector shells 0.01 Mb ( 1391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 300, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 0.98 Mb ( 8000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 63.94917, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 8.1 secs total energy = -442.97008282 Ry Harris-Foulkes estimate = -445.34492210 Ry estimated scf accuracy < 3.01774935 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-03, avg # of iterations = 5.4 total cpu time spent up to now is 15.6 secs total energy = -441.31631494 Ry Harris-Foulkes estimate = -447.07111854 Ry estimated scf accuracy < 17.62115210 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-03, avg # of iterations = 5.8 total cpu time spent up to now is 22.5 secs total energy = -444.78545987 Ry Harris-Foulkes estimate = -444.91675440 Ry estimated scf accuracy < 0.41444691 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 2.5 total cpu time spent up to now is 26.3 secs total energy = -444.70919710 Ry Harris-Foulkes estimate = -444.80120297 Ry estimated scf accuracy < 0.19682675 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 6.5 total cpu time spent up to now is 33.6 secs total energy = -444.76723598 Ry Harris-Foulkes estimate = -444.77127302 Ry estimated scf accuracy < 0.01022410 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 7.8 total cpu time spent up to now is 40.9 secs total energy = -444.76904837 Ry Harris-Foulkes estimate = -444.77092189 Ry estimated scf accuracy < 0.00492499 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-06, avg # of iterations = 2.8 total cpu time spent up to now is 45.0 secs total energy = -444.76870196 Ry Harris-Foulkes estimate = -444.76960523 Ry estimated scf accuracy < 0.00197789 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 5.5 total cpu time spent up to now is 51.3 secs total energy = -444.76921253 Ry Harris-Foulkes estimate = -444.76924089 Ry estimated scf accuracy < 0.00006822 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 4.5 total cpu time spent up to now is 56.6 secs total energy = -444.76922975 Ry Harris-Foulkes estimate = -444.76923423 Ry estimated scf accuracy < 0.00001297 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 4.1 total cpu time spent up to now is 61.0 secs total energy = -444.76923058 Ry Harris-Foulkes estimate = -444.76923143 Ry estimated scf accuracy < 0.00000235 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 5.8 total cpu time spent up to now is 67.6 secs total energy = -444.76923246 Ry Harris-Foulkes estimate = -444.76923255 Ry estimated scf accuracy < 0.00000077 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 1.1 total cpu time spent up to now is 70.9 secs total energy = -444.76923234 Ry Harris-Foulkes estimate = -444.76923247 Ry estimated scf accuracy < 0.00000055 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-10, avg # of iterations = 2.0 total cpu time spent up to now is 74.9 secs total energy = -444.76923238 Ry Harris-Foulkes estimate = -444.76923240 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 4.2 total cpu time spent up to now is 79.2 secs total energy = -444.76923238 Ry Harris-Foulkes estimate = -444.76923239 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-11, avg # of iterations = 4.9 total cpu time spent up to now is 84.0 secs total energy = -444.76923239 Ry Harris-Foulkes estimate = -444.76923239 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 5.1 total cpu time spent up to now is 89.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -38.7639 -38.7639 -38.7639 -38.7639 -17.8162 -17.8162 -17.7324 -17.7324 -17.7140 -17.7140 -17.6340 -17.6340 -17.1948 -17.1948 -17.1867 -17.1867 -17.0054 -17.0054 -17.0053 -17.0053 -7.8578 -7.8578 -7.7018 -7.7018 -6.8971 -6.8971 -6.7016 -6.7016 -1.6875 -1.6875 -1.6119 -1.6119 -0.6225 -0.6225 -0.6006 -0.6006 -0.1616 -0.1616 -0.1608 -0.1608 5.5743 5.5743 6.1501 6.1501 6.4461 6.4461 6.4544 6.4544 6.4600 6.4600 6.4691 6.4691 7.5125 7.5125 8.3205 8.3205 8.3343 8.3343 8.3628 8.3628 8.3668 8.3668 8.3700 8.3700 12.6477 12.6477 12.9627 12.9627 13.3297 13.3301 13.3310 13.3315 13.3376 13.3376 13.3377 13.5359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0848 ( 4795 PWs) bands (ev): -38.7639 -38.7639 -38.7639 -38.7639 -17.8037 -17.8037 -17.7701 -17.7701 -17.6772 -17.6772 -17.6455 -17.6455 -17.1928 -17.1928 -17.1888 -17.1888 -17.0054 -17.0054 -17.0054 -17.0054 -7.8239 -7.8239 -7.7469 -7.7469 -6.8423 -6.8423 -6.7455 -6.7455 -1.6683 -1.6683 -1.6305 -1.6305 -0.6174 -0.6174 -0.6064 -0.6064 -0.1614 -0.1614 -0.1610 -0.1610 5.6873 5.6873 5.9634 5.9634 6.4479 6.4479 6.4521 6.4521 6.4622 6.4622 6.4668 6.4668 7.7575 7.7575 8.1604 8.1604 8.3359 8.3359 8.3408 8.3408 8.3646 8.3646 8.3682 8.3682 12.7442 12.7442 12.9008 12.9008 13.3321 13.3321 13.3330 13.3330 13.3360 13.3360 13.3363 13.3363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 4818 PWs) bands (ev): -38.7579 -38.7579 -38.7579 -38.7579 -17.7824 -17.7824 -17.7169 -17.7169 -17.6771 -17.6771 -17.6164 -17.6164 -17.2167 -17.2167 -17.2080 -17.2080 -17.0402 -17.0402 -17.0399 -17.0399 -7.7437 -7.7437 -7.6034 -7.6034 -6.9204 -6.9204 -6.7533 -6.7533 -1.7010 -1.7010 -1.6578 -1.6578 -0.8107 -0.8107 -0.7959 -0.7959 -0.3518 -0.3518 -0.3503 -0.3503 5.7600 5.7600 6.1668 6.1668 6.2314 6.2314 6.4189 6.4189 6.5151 6.5151 6.5341 6.5341 7.8134 7.8134 7.9698 7.9698 8.0404 8.0404 8.2183 8.2183 8.2442 8.2442 8.3429 8.3429 13.0252 13.0252 13.1872 13.1872 13.2835 13.2835 13.4999 13.4999 13.5119 13.5119 13.5960 13.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0848 ( 4810 PWs) bands (ev): -38.7579 -38.7579 -38.7579 -38.7579 -17.7715 -17.7715 -17.7427 -17.7427 -17.6524 -17.6524 -17.6261 -17.6261 -17.2146 -17.2146 -17.2102 -17.2102 -17.0401 -17.0401 -17.0400 -17.0400 -7.7133 -7.7133 -7.6440 -7.6440 -6.8731 -6.8731 -6.7905 -6.7905 -1.6901 -1.6901 -1.6685 -1.6685 -0.8071 -0.8071 -0.7997 -0.7997 -0.3514 -0.3514 -0.3507 -0.3507 5.8266 5.8266 5.9971 5.9971 6.3433 6.3433 6.4046 6.4046 6.5198 6.5198 6.5293 6.5293 7.8552 7.8552 7.9252 7.9252 8.1195 8.1195 8.2262 8.2262 8.2333 8.2333 8.2719 8.2719 13.0546 13.0546 13.1260 13.1260 13.3862 13.3862 13.5029 13.5029 13.5090 13.5090 13.5401 13.5401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 4844 PWs) bands (ev): -38.7427 -38.7427 -38.7427 -38.7427 -17.7486 -17.7486 -17.7340 -17.7340 -17.5395 -17.5395 -17.5332 -17.5332 -17.2779 -17.2779 -17.2678 -17.2678 -17.1003 -17.1003 -17.0997 -17.0997 -7.4636 -7.4636 -7.3716 -7.3716 -6.9708 -6.9708 -6.8739 -6.8739 -1.9713 -1.9713 -1.9603 -1.9603 -1.2048 -1.2048 -1.1917 -1.1917 -0.6012 -0.6012 -0.5991 -0.5991 5.9237 5.9237 6.1500 6.1500 6.2208 6.2208 6.3529 6.3529 6.6593 6.6593 6.7069 6.7069 7.0856 7.0856 7.4465 7.4465 7.9339 7.9339 8.0062 8.0062 8.2293 8.2293 8.2512 8.2512 12.7442 12.7442 13.0915 13.0915 13.7184 13.7184 13.8386 13.8387 13.8897 13.8897 13.9388 13.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0848 ( 4829 PWs) bands (ev): -38.7427 -38.7427 -38.7427 -38.7427 -17.7450 -17.7450 -17.7377 -17.7377 -17.5378 -17.5378 -17.5347 -17.5347 -17.2753 -17.2753 -17.2703 -17.2703 -17.1001 -17.1001 -17.0998 -17.0998 -7.4437 -7.4437 -7.3983 -7.3983 -6.9429 -6.9429 -6.8951 -6.8951 -1.9686 -1.9686 -1.9631 -1.9631 -1.2015 -1.2015 -1.1949 -1.1949 -0.6006 -0.6006 -0.5996 -0.5996 5.9768 5.9768 6.0986 6.0986 6.2302 6.2302 6.3047 6.3047 6.6707 6.6707 6.6945 6.6945 7.1983 7.1983 7.3754 7.3754 7.9524 7.9524 7.9886 7.9886 8.2296 8.2296 8.2446 8.2446 12.8108 12.8108 12.9747 12.9747 13.7850 13.7850 13.8292 13.8292 13.8930 13.8930 13.8975 13.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4870 PWs) bands (ev): -38.7253 -38.7253 -38.7253 -38.7253 -17.7891 -17.7891 -17.7885 -17.7885 -17.4029 -17.4029 -17.3864 -17.3864 -17.3249 -17.3249 -17.3096 -17.3096 -17.1367 -17.1367 -17.1345 -17.1345 -7.2389 -7.2389 -7.2227 -7.2227 -6.9315 -6.9315 -6.9114 -6.9114 -2.6126 -2.6126 -2.6046 -2.6046 -1.3233 -1.3233 -1.3014 -1.3014 -0.7693 -0.7693 -0.7597 -0.7597 5.6275 5.6275 5.9330 5.9330 6.3168 6.3168 6.3555 6.3555 6.7836 6.7836 6.8675 6.8675 6.9764 6.9764 7.0694 7.0694 7.6985 7.6985 7.8058 7.8058 8.0693 8.0693 8.0866 8.0866 12.2529 12.2529 12.8476 12.8476 13.4916 13.4916 13.9097 13.9097 13.9611 13.9611 14.2706 14.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0848 ( 4858 PWs) bands (ev): -38.7253 -38.7253 -38.7253 -38.7253 -17.7889 -17.7889 -17.7886 -17.7886 -17.3994 -17.3994 -17.3912 -17.3912 -17.3203 -17.3203 -17.3129 -17.3129 -17.1361 -17.1361 -17.1350 -17.1350 -7.2350 -7.2350 -7.2270 -7.2270 -6.9262 -6.9262 -6.9162 -6.9162 -2.6107 -2.6107 -2.6067 -2.6067 -1.3178 -1.3178 -1.3068 -1.3068 -0.7669 -0.7669 -0.7621 -0.7621 5.6959 5.6959 5.8501 5.8501 6.2959 6.2959 6.3486 6.3486 6.8030 6.8030 6.8447 6.8447 7.0292 7.0292 7.0855 7.0855 7.7272 7.7272 7.7807 7.7807 8.0564 8.0564 8.0696 8.0696 12.3621 12.3621 12.6359 12.6359 13.6948 13.6948 13.8668 13.8668 14.0258 14.0258 14.2480 14.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4856 PWs) bands (ev): -38.7139 -38.7139 -38.7139 -38.7139 -17.8449 -17.8449 -17.8432 -17.8432 -17.3777 -17.3777 -17.3695 -17.3695 -17.2554 -17.2554 -17.2473 -17.2473 -17.1500 -17.1500 -17.1470 -17.1470 -7.2673 -7.2673 -7.2296 -7.2296 -6.8065 -6.8065 -6.7635 -6.7635 -3.0566 -3.0566 -3.0431 -3.0431 -1.3612 -1.3612 -1.3372 -1.3372 -0.8408 -0.8408 -0.8205 -0.8205 5.2557 5.2557 5.6784 5.6784 6.3537 6.3537 6.5058 6.5058 6.8206 6.8206 6.8963 6.8963 6.9319 6.9319 7.2959 7.2959 7.6070 7.6070 7.6981 7.6981 7.7358 7.7358 7.9560 7.9560 11.9117 11.9117 12.6606 12.6606 13.1766 13.1766 13.9822 13.9822 14.0302 14.0302 14.2394 14.2394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0848 ( 4865 PWs) bands (ev): -38.7139 -38.7139 -38.7139 -38.7139 -17.8445 -17.8445 -17.8436 -17.8436 -17.3757 -17.3757 -17.3717 -17.3717 -17.2533 -17.2533 -17.2492 -17.2492 -17.1493 -17.1493 -17.1478 -17.1478 -7.2585 -7.2585 -7.2397 -7.2397 -6.7951 -6.7951 -6.7737 -6.7737 -3.0532 -3.0532 -3.0465 -3.0465 -1.3551 -1.3551 -1.3431 -1.3431 -0.8359 -0.8359 -0.8258 -0.8258 5.3436 5.3436 5.5499 5.5499 6.3831 6.3831 6.4585 6.4585 6.8451 6.8451 6.8994 6.8994 7.0350 7.0350 7.2336 7.2336 7.6414 7.6414 7.7022 7.7022 7.7543 7.7543 7.8846 7.8846 12.0427 12.0427 12.3756 12.3756 13.4782 13.4782 13.8601 13.8601 14.0485 14.0485 14.1071 14.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4839 PWs) bands (ev): -38.7473 -38.7473 -38.7473 -38.7473 -17.7501 -17.7501 -17.7254 -17.7254 -17.5817 -17.5817 -17.5641 -17.5641 -17.2571 -17.2571 -17.2474 -17.2474 -17.0889 -17.0889 -17.0886 -17.0886 -7.5439 -7.5439 -7.4353 -7.4353 -6.9600 -6.9600 -6.8424 -6.8424 -1.8316 -1.8316 -1.8237 -1.8237 -1.1027 -1.1027 -1.0996 -1.0996 -0.5786 -0.5786 -0.5712 -0.5712 6.0489 6.0489 6.0580 6.0580 6.1660 6.1660 6.3795 6.3795 6.6114 6.6114 6.6216 6.6216 7.3891 7.3891 7.6399 7.6399 7.9452 7.9452 7.9538 7.9538 8.2253 8.2253 8.2900 8.2900 13.1543 13.1543 13.3193 13.3194 13.3345 13.3345 13.5177 13.5177 13.9279 13.9280 14.0315 14.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0848 ( 4828 PWs) bands (ev): -38.7473 -38.7473 -38.7473 -38.7473 -17.7444 -17.7444 -17.7322 -17.7322 -17.5767 -17.5767 -17.5679 -17.5679 -17.2547 -17.2547 -17.2498 -17.2498 -17.0889 -17.0889 -17.0886 -17.0886 -7.5204 -7.5204 -7.4668 -7.4668 -6.9262 -6.9262 -6.8681 -6.8681 -1.8314 -1.8314 -1.8240 -1.8240 -1.1019 -1.1019 -1.1003 -1.1003 -0.5785 -0.5785 -0.5713 -0.5713 6.0358 6.0358 6.0386 6.0386 6.2347 6.2347 6.3349 6.3349 6.6191 6.6191 6.6241 6.6241 7.4371 7.4371 7.5581 7.5581 7.9622 7.9622 7.9738 7.9738 8.2378 8.2378 8.2724 8.2724 13.1919 13.1919 13.2772 13.2772 13.3660 13.3660 13.4595 13.4595 13.9427 13.9429 13.9792 13.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4861 PWs) bands (ev): -38.7310 -38.7310 -38.7310 -38.7310 -17.7640 -17.7640 -17.7611 -17.7611 -17.4418 -17.4418 -17.4326 -17.4326 -17.3090 -17.3090 -17.2977 -17.2977 -17.1421 -17.1421 -17.1402 -17.1402 -7.2583 -7.2583 -7.2119 -7.2119 -6.9985 -6.9985 -6.9537 -6.9537 -2.3298 -2.3298 -2.3081 -2.3081 -1.3052 -1.3052 -1.2860 -1.2860 -0.8202 -0.8202 -0.8140 -0.8140 5.9120 5.9120 6.0710 6.0710 6.2678 6.2678 6.3421 6.3421 6.6587 6.6587 6.7633 6.7633 7.0815 7.0815 7.2073 7.2073 7.6088 7.6088 7.7096 7.7096 8.1273 8.1273 8.2389 8.2389 12.8119 12.8119 13.1612 13.1612 13.6006 13.6006 13.6669 13.6669 14.1468 14.1468 14.2288 14.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0848 ( 4861 PWs) bands (ev): -38.7310 -38.7310 -38.7310 -38.7310 -17.7633 -17.7633 -17.7618 -17.7618 -17.4397 -17.4397 -17.4350 -17.4350 -17.3061 -17.3061 -17.3003 -17.3003 -17.1418 -17.1418 -17.1405 -17.1405 -7.2481 -7.2481 -7.2252 -7.2252 -6.9856 -6.9856 -6.9635 -6.9635 -2.3291 -2.3291 -2.3088 -2.3088 -1.3033 -1.3033 -1.2879 -1.2879 -0.8201 -0.8201 -0.8142 -0.8142 5.9677 5.9677 6.0671 6.0671 6.2224 6.2224 6.2698 6.2698 6.7381 6.7381 6.7725 6.7725 7.0874 7.0874 7.1592 7.1592 7.6475 7.6475 7.6968 7.6968 8.1512 8.1512 8.2081 8.2081 12.8851 12.8851 13.0558 13.0558 13.6134 13.6134 13.6445 13.6445 14.1993 14.1994 14.2213 14.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4874 PWs) bands (ev): -38.7166 -38.7166 -38.7166 -38.7166 -17.8166 -17.8166 -17.8154 -17.8154 -17.3688 -17.3688 -17.3610 -17.3610 -17.2787 -17.2787 -17.2713 -17.2713 -17.1722 -17.1722 -17.1680 -17.1680 -7.1903 -7.1903 -7.1683 -7.1683 -6.8888 -6.8888 -6.8667 -6.8667 -2.8502 -2.8502 -2.8244 -2.8244 -1.4198 -1.4198 -1.3931 -1.3931 -0.9343 -0.9343 -0.9199 -0.9199 5.5497 5.5497 5.8500 5.8500 6.2894 6.2894 6.3365 6.3365 6.8004 6.8004 6.9444 6.9444 7.0170 7.0170 7.2155 7.2155 7.4336 7.4336 7.5564 7.5564 7.9318 7.9318 7.9462 7.9462 12.3963 12.3963 12.8929 12.8929 13.8070 13.8070 13.8518 13.8519 13.9241 13.9241 14.3825 14.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0848 ( 4872 PWs) bands (ev): -38.7166 -38.7166 -38.7166 -38.7166 -17.8163 -17.8163 -17.8157 -17.8157 -17.3670 -17.3670 -17.3631 -17.3631 -17.2768 -17.2768 -17.2729 -17.2729 -17.1712 -17.1712 -17.1689 -17.1689 -7.1851 -7.1851 -7.1741 -7.1741 -6.8830 -6.8830 -6.8718 -6.8718 -2.8500 -2.8500 -2.8246 -2.8246 -1.4192 -1.4192 -1.3937 -1.3937 -0.9307 -0.9307 -0.9235 -0.9235 5.6096 5.6096 5.7546 5.7546 6.3092 6.3092 6.3491 6.3491 6.8329 6.8329 6.8970 6.8970 7.0805 7.0805 7.1559 7.1559 7.4805 7.4805 7.5330 7.5330 7.9243 7.9243 7.9428 7.9428 12.4930 12.4930 12.7296 12.7296 13.8682 13.8682 13.9019 13.9019 14.0108 14.0108 14.3359 14.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4871 PWs) bands (ev): -38.7109 -38.7109 -38.7109 -38.7109 -17.8439 -17.8439 -17.8423 -17.8423 -17.3731 -17.3731 -17.3670 -17.3670 -17.2270 -17.2270 -17.2231 -17.2231 -17.1799 -17.1799 -17.1749 -17.1749 -7.2296 -7.2296 -7.1816 -7.1816 -6.8194 -6.8194 -6.7639 -6.7639 -3.0565 -3.0565 -3.0268 -3.0268 -1.4761 -1.4761 -1.4463 -1.4463 -0.9551 -0.9551 -0.9320 -0.9320 5.3522 5.3522 5.7283 5.7283 6.3488 6.3488 6.3694 6.3694 6.8641 6.8641 6.8699 6.8699 7.0972 7.0972 7.3285 7.3285 7.4156 7.4156 7.5361 7.5361 7.6788 7.6788 7.8583 7.8583 12.2343 12.2343 12.7687 12.7687 13.6362 13.6362 13.9955 13.9955 14.0510 14.0510 14.4248 14.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0848 ( 4865 PWs) bands (ev): -38.7109 -38.7109 -38.7109 -38.7109 -17.8435 -17.8435 -17.8427 -17.8427 -17.3717 -17.3717 -17.3685 -17.3685 -17.2260 -17.2260 -17.2239 -17.2239 -17.1789 -17.1789 -17.1760 -17.1760 -7.2187 -7.2187 -7.1948 -7.1948 -6.8043 -6.8043 -6.7766 -6.7766 -3.0555 -3.0555 -3.0277 -3.0277 -1.4755 -1.4755 -1.4468 -1.4468 -0.9495 -0.9495 -0.9378 -0.9378 5.4276 5.4276 5.6092 5.6092 6.3666 6.3666 6.3846 6.3846 6.8792 6.8792 6.8844 6.8844 7.1528 7.1528 7.2758 7.2758 7.4177 7.4177 7.4806 7.4806 7.7396 7.7396 7.8275 7.8275 12.3378 12.3378 12.5913 12.5913 13.8341 13.8341 14.0092 14.0092 14.0279 14.0279 14.1940 14.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4883 PWs) bands (ev): -38.7176 -38.7176 -38.7176 -38.7176 -17.7974 -17.7974 -17.7969 -17.7969 -17.3551 -17.3551 -17.3536 -17.3536 -17.2862 -17.2862 -17.2791 -17.2791 -17.2004 -17.2004 -17.1933 -17.1933 -7.0469 -7.0469 -7.0347 -7.0347 -7.0297 -7.0297 -7.0172 -7.0172 -2.6804 -2.6804 -2.6349 -2.6349 -1.5387 -1.5387 -1.4887 -1.4887 -1.0171 -1.0171 -1.0058 -1.0058 5.9625 5.9625 5.9937 5.9937 6.0425 6.0425 6.3686 6.3686 6.7712 6.7712 6.8171 6.8171 7.1140 7.1140 7.2105 7.2105 7.2147 7.2147 7.4163 7.4163 7.8918 7.8918 8.0890 8.0890 13.0148 13.0148 13.1803 13.1803 13.5866 13.5866 13.6211 13.6211 14.3504 14.3504 14.3916 14.3916 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 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 0.0848 ( 4880 PWs) bands (ev): -38.7176 -38.7176 -38.7176 -38.7176 -17.7973 -17.7973 -17.7969 -17.7969 -17.3548 -17.3548 -17.3538 -17.3538 -17.2853 -17.2853 -17.2803 -17.2803 -17.1989 -17.1989 -17.1946 -17.1946 -7.0451 -7.0451 -7.0394 -7.0394 -7.0258 -7.0258 -7.0182 -7.0182 -2.6804 -2.6804 -2.6349 -2.6349 -1.5386 -1.5386 -1.4887 -1.4887 -1.0151 -1.0151 -1.0079 -1.0079 5.9337 5.9337 5.9402 5.9402 6.1775 6.1775 6.3213 6.3213 6.8090 6.8090 6.8419 6.8419 7.0488 7.0488 7.0590 7.0590 7.3547 7.3547 7.4137 7.4137 7.9471 7.9471 8.0453 8.0453 13.0516 13.0516 13.1338 13.1338 13.5978 13.5978 13.6145 13.6145 14.3614 14.3614 14.3820 14.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4868 PWs) bands (ev): -38.7089 -38.7089 -38.7089 -38.7089 -17.8213 -17.8213 -17.8203 -17.8203 -17.3598 -17.3598 -17.3557 -17.3557 -17.2448 -17.2448 -17.2377 -17.2377 -17.2019 -17.2019 -17.1955 -17.1955 -7.1039 -7.1039 -7.0529 -7.0529 -6.9170 -6.9170 -6.8617 -6.8617 -2.8747 -2.8747 -2.8050 -2.8050 -1.8296 -1.8296 -1.7541 -1.7541 -1.0350 -1.0350 -1.0221 -1.0221 5.7662 5.7662 5.9602 5.9602 6.1446 6.1446 6.3477 6.3477 6.6643 6.6643 6.8617 6.8617 7.0407 7.0407 7.2031 7.2031 7.3169 7.3169 7.4284 7.4284 7.6482 7.6482 7.8179 7.8179 12.9248 12.9248 12.9766 12.9766 13.8717 13.8718 13.8959 13.8959 14.2667 14.2667 14.2725 14.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0848 ( 4872 PWs) bands (ev): -38.7089 -38.7089 -38.7089 -38.7089 -17.8211 -17.8211 -17.8205 -17.8205 -17.3591 -17.3591 -17.3565 -17.3565 -17.2432 -17.2432 -17.2395 -17.2395 -17.2005 -17.2005 -17.1965 -17.1965 -7.0935 -7.0935 -7.0688 -7.0688 -6.9003 -6.9003 -6.8730 -6.8730 -2.8746 -2.8746 -2.8050 -2.8050 -1.8296 -1.8296 -1.7542 -1.7542 -1.0332 -1.0332 -1.0238 -1.0238 5.7911 5.7911 5.8747 5.8747 6.2377 6.2377 6.3290 6.3290 6.7130 6.7130 6.8040 6.8040 7.0721 7.0721 7.1304 7.1304 7.3592 7.3592 7.3940 7.3940 7.7075 7.7075 7.7867 7.7867 12.9367 12.9367 12.9636 12.9636 13.8711 13.8711 13.8880 13.8880 14.2692 14.2692 14.2773 14.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4869 PWs) bands (ev): -38.7059 -38.7059 -38.7059 -38.7059 -17.8161 -17.8161 -17.8155 -17.8155 -17.3585 -17.3585 -17.3548 -17.3548 -17.2715 -17.2715 -17.2699 -17.2699 -17.1734 -17.1734 -17.1721 -17.1721 -7.0006 -7.0006 -6.9945 -6.9944 -6.9402 -6.9402 -6.9268 -6.9268 -2.7917 -2.7917 -2.6496 -2.6496 -2.1807 -2.1807 -2.0332 -2.0332 -1.0397 -1.0397 -1.0312 -1.0312 6.0739 6.0739 6.0743 6.0743 6.1854 6.1854 6.3428 6.3428 6.3499 6.3499 6.4870 6.4870 7.2208 7.2208 7.2268 7.2268 7.3313 7.3313 7.4624 7.4624 7.4897 7.4897 7.6844 7.6844 12.9553 12.9553 13.1634 13.1634 14.0334 14.0334 14.0558 14.0558 14.0633 14.0633 14.0817 14.0817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0848 ( 4875 PWs) bands (ev): -38.7059 -38.7059 -38.7059 -38.7059 -17.8161 -17.8161 -17.8155 -17.8155 -17.3585 -17.3585 -17.3548 -17.3548 -17.2716 -17.2716 -17.2699 -17.2699 -17.1734 -17.1734 -17.1722 -17.1722 -7.0005 -7.0005 -6.9944 -6.9944 -6.9402 -6.9402 -6.9268 -6.9268 -2.7917 -2.7917 -2.6496 -2.6496 -2.1807 -2.1807 -2.0332 -2.0332 -1.0397 -1.0397 -1.0312 -1.0312 6.0414 6.0414 6.0452 6.0452 6.2463 6.2463 6.3894 6.3894 6.4008 6.4008 6.4027 6.4027 7.1695 7.1695 7.1732 7.1732 7.4380 7.4380 7.4918 7.4918 7.5192 7.5192 7.6101 7.6101 13.0050 13.0050 13.1092 13.1092 14.0403 14.0403 14.0552 14.0552 14.0615 14.0615 14.0748 14.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1253 ev ! total energy = -444.76923238 Ry Harris-Foulkes estimate = -444.76923239 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -140.57802386 Ry hartree contribution = 103.88287770 Ry xc contribution = -104.11263206 Ry ewald contribution = -303.96145416 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file RbScO2.save init_run : 1.91s CPU 1.99s WALL ( 1 calls) electrons : 83.87s CPU 84.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 71.61s CPU 72.47s WALL ( 16 calls) sum_band : 10.36s CPU 10.46s WALL ( 16 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.09s CPU 0.08s WALL ( 17 calls) newd : 1.78s CPU 1.82s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 792 calls) cegterg : 68.93s CPU 69.66s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.89s WALL ( 384 calls) addusdens : 1.44s CPU 1.44s WALL ( 16 calls) Called by *egterg: h_psi : 34.98s CPU 35.58s WALL ( 2110 calls) s_psi : 5.15s CPU 5.08s WALL ( 2110 calls) g_psi : 0.07s CPU 0.09s WALL ( 1702 calls) cdiaghg : 22.57s CPU 22.68s WALL ( 2086 calls) cegterg:over : 2.42s CPU 2.53s WALL ( 1702 calls) cegterg:upda : 2.24s CPU 2.34s WALL ( 1702 calls) cegterg:last : 0.60s CPU 0.65s WALL ( 384 calls) cdiaghg:chol : 1.30s CPU 1.33s WALL ( 2086 calls) cdiaghg:inve : 0.87s CPU 0.91s WALL ( 2086 calls) cdiaghg:para : 1.55s CPU 1.59s WALL ( 4172 calls) Called by h_psi: h_psi:vloc : 28.46s CPU 29.02s WALL ( 2110 calls) h_psi:vnl : 6.41s CPU 6.43s WALL ( 2110 calls) add_vuspsi : 3.31s CPU 3.37s WALL ( 2110 calls) General routines calbec : 4.14s CPU 4.11s WALL ( 2494 calls) fft : 0.16s CPU 0.18s WALL ( 511 calls) ffts : 0.02s CPU 0.02s WALL ( 132 calls) fftw : 31.28s CPU 31.86s WALL ( 376400 calls) interpolate : 0.07s CPU 0.07s WALL ( 132 calls) Parallel routines fft_scatter : 10.63s CPU 11.13s WALL ( 377043 calls) PWSCF : 1m29.55s CPU 1m31.83s WALL This run was terminated on: 20:46:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=