Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:20 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 26 7 1096 1096 167 Max 27 27 8 1105 1105 176 Sum 955 955 283 39667 39667 6159 bravais-lattice index = 14 lattice parameter (alat) = 5.8204 a.u. unit-cell volume = 280.4744 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 5.820356 celldm(2)= 1.000000 celldm(3)= 1.642532 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 1.642532 ) 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 0.608816 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Li 3.00 6.94100 Li( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1217632), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2435264), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1217632), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2435264), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1217632), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2435264), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1217632), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2435264), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1217632), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2435264), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1217632), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2435264), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1217632), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2435264), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1217632), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2435264), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1217632), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2435264), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1217632), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2435264), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1217632), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2435264), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1217632), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2435264), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1217632), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2435264), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1217632), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2435264), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1217632), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2435264), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1217632), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2435264), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1217632), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2435264), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1217632), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2435264), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1217632), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2435264), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 k( 37) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 0.3333333 -0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 0.3333333 -0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 0.4444444 -0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 0.4444444 -0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 0.5555556 -0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 0.5555556 -0.4000000), wk = 0.0296296 Dense grid: 39667 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 290, 36) NL pseudopotentials 0.20 Mb ( 145, 90) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1105) G-vector shells 0.00 Mb ( 466) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 290, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.10 Mb ( 90, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.99053, renormalised to 28.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 6.3 secs total energy = -194.81819654 Ry Harris-Foulkes estimate = -195.37264388 Ry estimated scf accuracy < 0.75226520 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 3.3 total cpu time spent up to now is 10.0 secs total energy = -194.51680354 Ry Harris-Foulkes estimate = -195.92366347 Ry estimated scf accuracy < 4.30156065 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 3.7 total cpu time spent up to now is 13.5 secs total energy = -195.16274012 Ry Harris-Foulkes estimate = -195.33655020 Ry estimated scf accuracy < 0.57018599 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 2.1 total cpu time spent up to now is 16.4 secs total energy = -195.23818259 Ry Harris-Foulkes estimate = -195.24024689 Ry estimated scf accuracy < 0.00944267 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 4.1 total cpu time spent up to now is 20.9 secs total energy = -195.24379843 Ry Harris-Foulkes estimate = -195.24527317 Ry estimated scf accuracy < 0.00334024 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 23.6 secs total energy = -195.24406731 Ry Harris-Foulkes estimate = -195.24421276 Ry estimated scf accuracy < 0.00036535 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.9 total cpu time spent up to now is 27.8 secs total energy = -195.24434036 Ry Harris-Foulkes estimate = -195.24441641 Ry estimated scf accuracy < 0.00019256 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -195.24433566 Ry Harris-Foulkes estimate = -195.24435672 Ry estimated scf accuracy < 0.00004634 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 33.9 secs total energy = -195.24436028 Ry Harris-Foulkes estimate = -195.24436890 Ry estimated scf accuracy < 0.00002132 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 36.3 secs total energy = -195.24436037 Ry Harris-Foulkes estimate = -195.24436186 Ry estimated scf accuracy < 0.00000367 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.9 total cpu time spent up to now is 39.8 secs total energy = -195.24436286 Ry Harris-Foulkes estimate = -195.24436300 Ry estimated scf accuracy < 0.00000070 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 1.1 total cpu time spent up to now is 42.2 secs total energy = -195.24436278 Ry Harris-Foulkes estimate = -195.24436287 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.7 total cpu time spent up to now is 45.2 secs total energy = -195.24436282 Ry Harris-Foulkes estimate = -195.24436282 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.2 total cpu time spent up to now is 47.9 secs total energy = -195.24436281 Ry Harris-Foulkes estimate = -195.24436282 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 51.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4951 PWs) bands (ev): -36.8550 -36.8550 -36.6972 -36.6972 -10.9300 -10.9300 -10.0940 -10.0940 1.4369 1.4369 3.6648 3.6648 3.6786 3.6786 5.3577 5.3577 5.3869 5.3869 5.6052 5.6052 6.5310 6.5310 6.5569 6.5569 6.8349 6.8349 8.2548 8.2548 8.3083 8.3083 10.5563 10.5563 14.7870 14.7870 15.8102 15.8102 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 0.2358 0.2358 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1218 ( 4963 PWs) bands (ev): -36.8547 -36.8547 -36.6975 -36.6975 -10.9059 -10.9059 -10.1323 -10.1323 1.7027 1.7027 3.6931 3.6931 3.7072 3.7072 5.0773 5.0773 5.3004 5.3004 5.3264 5.3264 6.5352 6.5352 6.5540 6.5540 6.8926 6.8926 8.3005 8.3005 8.3522 8.3522 11.0268 11.0268 14.3426 14.3426 15.7225 15.7225 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 0.0106 0.0106 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2435 ( 4963 PWs) bands (ev): -36.8541 -36.8541 -36.6980 -36.6980 -10.8616 -10.8616 -10.1995 -10.1995 2.3370 2.3370 3.7425 3.7425 3.7574 3.7574 4.1246 4.1246 5.2007 5.2007 5.2273 5.2273 6.5352 6.5352 6.5491 6.5491 6.9478 6.9478 8.3724 8.3724 8.4216 8.4216 12.0326 12.0326 13.4029 13.4029 15.5164 15.5164 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 4971 PWs) bands (ev): -36.8483 -36.8483 -36.6990 -36.6990 -10.8640 -10.8640 -10.0867 -10.0867 1.5606 1.5606 3.5367 3.5367 3.6796 3.6796 4.7387 4.7387 5.1135 5.1135 5.5095 5.5095 6.5871 6.5871 6.7208 6.7208 6.9502 6.9502 8.2290 8.2290 8.2773 8.2773 10.9853 10.9853 15.1553 15.1553 15.7767 15.7767 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 0.6715 0.6715 0.0556 0.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1218 ( 4979 PWs) bands (ev): -36.8480 -36.8480 -36.6993 -36.6993 -10.8408 -10.8408 -10.1227 -10.1227 1.8062 1.8062 3.5639 3.5639 3.6727 3.6727 4.5798 4.5798 5.1328 5.1328 5.1990 5.1990 6.5868 6.5868 6.7204 6.7204 7.0255 7.0255 8.2086 8.2086 8.2564 8.2564 11.4021 11.4021 14.4986 14.4986 15.9012 15.9012 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 0.9017 0.9017 0.2145 0.2145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2435 ( 4962 PWs) bands (ev): -36.8475 -36.8475 -36.6998 -36.6998 -10.7980 -10.7980 -10.1862 -10.1862 2.3867 2.3867 3.4238 3.4238 3.7284 3.7284 4.3397 4.3397 4.7552 4.7552 5.0341 5.0341 6.5912 6.5912 6.7151 6.7151 7.0825 7.0825 8.2009 8.2009 8.3117 8.3117 12.2856 12.2856 13.5021 13.5021 15.8075 15.8075 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 0.9420 0.9420 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 4966 PWs) bands (ev): -36.8300 -36.8300 -36.7047 -36.7047 -10.6869 -10.6869 -10.0718 -10.0718 1.8881 1.8881 3.1837 3.1837 3.6903 3.6903 3.6952 3.6952 4.6499 4.6499 5.1833 5.1833 6.5262 6.5262 6.9325 6.9325 7.1153 7.1153 8.2188 8.2188 8.2609 8.2609 11.9776 11.9776 15.4515 15.4515 16.1810 16.1810 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 0.8132 0.8132 0.1644 0.1644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1218 ( 4959 PWs) bands (ev): -36.8298 -36.8298 -36.7050 -36.7050 -10.6670 -10.6670 -10.1009 -10.1009 2.0566 2.0566 3.2150 3.2150 3.5649 3.5649 3.6386 3.6386 4.7455 4.7455 5.1437 5.1437 6.5112 6.5112 6.9486 6.9486 7.2046 7.2046 8.0265 8.0265 8.1738 8.1738 12.3399 12.3399 14.3986 14.3986 16.6591 16.6591 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 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2435 ( 4967 PWs) bands (ev): -36.8294 -36.8294 -36.7054 -36.7054 -10.6294 -10.6294 -10.1537 -10.1537 2.4277 2.4277 2.9482 2.9482 3.6785 3.6785 3.8568 3.8568 4.6788 4.6788 4.7225 4.7225 6.5230 6.5230 6.9518 6.9518 7.2533 7.2533 7.9034 7.9034 8.1942 8.1942 12.9683 12.9683 13.4528 13.4528 16.6520 16.6520 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 0.9636 0.9636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4952 PWs) bands (ev): -36.8056 -36.8056 -36.7150 -36.7150 -10.4580 -10.4580 -10.0698 -10.0698 2.1005 2.1005 2.6261 2.6261 3.2789 3.2789 3.6998 3.6998 4.2543 4.2543 4.6869 4.6869 6.4292 6.4292 7.0079 7.0079 7.1952 7.1952 8.2446 8.2446 8.3276 8.3276 13.0957 13.0957 15.1434 15.1434 16.8913 16.8913 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 0.3954 0.3954 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1218 ( 4942 PWs) bands (ev): -36.8054 -36.8054 -36.7152 -36.7152 -10.4449 -10.4449 -10.0881 -10.0881 2.0477 2.0477 2.8715 2.8715 3.0650 3.0650 3.5851 3.5851 4.4194 4.4194 4.8822 4.8822 6.4017 6.4017 7.0191 7.0191 7.2541 7.2541 8.0117 8.0117 8.2279 8.2279 13.5193 13.5193 13.9256 13.9256 17.6403 17.6403 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 0.6897 0.6897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2435 ( 4960 PWs) bands (ev): -36.8052 -36.8052 -36.7154 -36.7154 -10.4176 -10.4176 -10.1245 -10.1245 2.1293 2.1293 2.5887 2.5887 3.5271 3.5271 3.5676 3.5676 4.4530 4.4530 4.7433 4.7433 6.3985 6.3985 7.0274 7.0274 7.2485 7.2485 7.9448 7.9448 8.1797 8.1797 13.0090 13.0090 13.9510 13.9510 17.5700 17.5700 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 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4944 PWs) bands (ev): -36.7845 -36.7845 -36.7268 -36.7268 -10.2595 -10.2595 -10.1093 -10.1093 1.7150 1.7150 2.6159 2.6159 3.4764 3.4764 3.7014 3.7014 4.0304 4.0304 4.2042 4.2042 6.3539 6.3539 7.0155 7.0155 7.2078 7.2078 8.2612 8.2612 8.3970 8.3970 13.9016 13.9016 15.1084 15.1084 16.1939 16.1939 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 0.1610 0.1610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1218 ( 4946 PWs) bands (ev): -36.7844 -36.7844 -36.7269 -36.7269 -10.2556 -10.2556 -10.1163 -10.1163 1.7108 1.7108 2.6045 2.6045 3.3414 3.3414 3.5597 3.5597 4.2154 4.2154 4.5139 4.5139 6.3332 6.3332 7.0160 7.0160 7.2217 7.2217 8.1728 8.1728 8.3178 8.3178 13.3771 13.3771 14.7581 14.7581 17.0969 17.0969 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 0.9922 0.9922 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2435 ( 4942 PWs) bands (ev): -36.7844 -36.7844 -36.7269 -36.7269 -10.2434 -10.2434 -10.1338 -10.1338 1.8125 1.8125 2.3262 2.3262 3.4737 3.4737 3.5444 3.5444 4.3486 4.3486 4.6757 4.6757 6.3115 6.3115 7.0165 7.0165 7.2125 7.2125 8.1751 8.1751 8.2327 8.2327 12.5424 12.5424 14.8247 14.8247 17.4172 17.4172 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 0.9908 0.9908 0.6103 0.6103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4943 PWs) bands (ev): -36.8358 -36.8358 -36.7027 -36.7027 -10.7424 -10.7424 -10.0753 -10.0753 1.7887 1.7887 3.3366 3.3366 3.6589 3.6589 3.9790 3.9790 4.6875 4.6875 5.3049 5.3049 6.6566 6.6566 6.8337 6.8337 7.0803 7.0803 8.1961 8.1961 8.2571 8.2571 11.6897 11.6897 15.6758 15.6758 15.7757 15.7757 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 0.9583 0.9583 0.2068 0.2068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1218 ( 4967 PWs) bands (ev): -36.8355 -36.8355 -36.7030 -36.7030 -10.7212 -10.7212 -10.1070 -10.1070 1.9828 1.9828 3.2861 3.2861 3.7001 3.7001 3.9869 3.9869 4.6699 4.6699 5.0757 5.0757 6.6681 6.6681 6.8170 6.8170 7.1307 7.1307 8.1311 8.1311 8.2380 8.2380 11.9635 11.9635 14.7297 14.7297 16.2967 16.2967 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 0.9996 0.9996 0.5138 0.5138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2435 ( 4971 PWs) bands (ev): -36.8351 -36.8351 -36.7034 -36.7034 -10.6817 -10.6817 -10.1632 -10.1632 2.4246 2.4246 3.0901 3.0901 3.7416 3.7416 4.1671 4.1671 4.5699 4.5699 4.6195 4.6195 6.6831 6.6831 6.8082 6.8082 7.2053 7.2053 7.9661 7.9661 8.2763 8.2763 12.6377 12.6377 13.6909 13.6909 16.3664 16.3664 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 0.0596 0.0596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4943 PWs) bands (ev): -36.8142 -36.8142 -36.7110 -36.7110 -10.5395 -10.5395 -10.0647 -10.0647 2.1160 2.1160 2.9196 2.9196 3.2396 3.2396 3.6573 3.6573 4.2224 4.2224 4.8875 4.8875 6.6254 6.6254 6.9879 6.9879 7.1640 7.1640 8.1835 8.1835 8.2823 8.2823 12.7462 12.7462 15.3956 15.3956 16.7136 16.7136 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 0.9831 0.9831 0.0391 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1218 ( 4946 PWs) bands (ev): -36.8140 -36.8140 -36.7112 -36.7112 -10.5232 -10.5232 -10.0878 -10.0878 2.1735 2.1735 2.9429 2.9429 3.2404 3.2404 3.6145 3.6145 4.2989 4.2989 4.8971 4.8971 6.6044 6.6044 6.9937 6.9937 7.2123 7.2123 8.0314 8.0314 8.2125 8.2125 13.0038 13.0038 14.4287 14.4287 17.2471 17.2471 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 0.8732 0.8732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2435 ( 4964 PWs) bands (ev): -36.8137 -36.8137 -36.7114 -36.7114 -10.4915 -10.4915 -10.1306 -10.1306 2.3278 2.3278 2.7177 2.7177 3.5853 3.5853 3.7363 3.7363 4.2507 4.2507 4.6303 4.6303 6.6182 6.6182 6.9731 6.9731 7.2329 7.2329 7.8870 7.8870 8.2246 8.2246 13.4453 13.4453 13.5202 13.5202 17.2879 17.2879 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 0.7390 0.7390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4956 PWs) bands (ev): -36.7903 -36.7903 -36.7232 -36.7232 -10.3269 -10.3269 -10.0786 -10.0786 1.9246 1.9246 2.6689 2.6689 3.2692 3.2692 3.6417 3.6417 3.9075 3.9075 4.3826 4.3826 6.5656 6.5656 7.0281 7.0281 7.1955 7.1955 8.2260 8.2260 8.3156 8.3156 13.7512 13.7512 15.1990 15.1990 16.7917 16.7917 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 0.7190 0.7190 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1218 ( 4946 PWs) bands (ev): -36.7901 -36.7901 -36.7233 -36.7233 -10.3187 -10.3187 -10.0905 -10.0905 1.9000 1.9000 2.7671 2.7671 3.1154 3.1154 3.5678 3.5678 4.0386 4.0386 4.5795 4.5795 6.5326 6.5326 7.0359 7.0359 7.2193 7.2193 8.0896 8.0896 8.2706 8.2706 13.8273 13.8273 14.3592 14.3592 17.5563 17.5563 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 0.0877 0.0877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2435 ( 4938 PWs) bands (ev): -36.7900 -36.7900 -36.7234 -36.7234 -10.3000 -10.3000 -10.1159 -10.1159 1.9911 1.9911 2.4872 2.4872 3.3385 3.3385 3.6623 3.6623 4.0778 4.0778 4.5651 4.5651 6.5239 6.5239 7.0257 7.0257 7.1977 7.1977 8.0837 8.0837 8.2368 8.2368 13.1144 13.1144 14.4659 14.4659 17.4971 17.4971 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 0.5356 0.5356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4964 PWs) bands (ev): -36.7771 -36.7771 -36.7317 -36.7317 -10.2004 -10.2004 -10.1234 -10.1234 1.6813 1.6813 2.6705 2.6705 3.4926 3.4926 3.6515 3.6515 3.8294 3.8294 4.0341 4.0341 6.5309 6.5309 7.0290 7.0290 7.1978 7.1978 8.2418 8.2418 8.3360 8.3360 14.1110 14.1110 15.6114 15.6114 15.9195 15.9195 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 0.4454 0.4454 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1218 ( 4949 PWs) bands (ev): -36.7771 -36.7771 -36.7317 -36.7317 -10.1972 -10.1972 -10.1296 -10.1296 1.7313 1.7313 2.5673 2.5673 3.4174 3.4174 3.5879 3.5879 3.9318 3.9318 4.2339 4.2339 6.5188 6.5188 7.0260 7.0260 7.1945 7.1945 8.2287 8.2287 8.3273 8.3273 13.4682 13.4682 15.4580 15.4580 16.5699 16.5699 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 0.6770 0.6770 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2435 ( 4920 PWs) bands (ev): -36.7770 -36.7770 -36.7317 -36.7317 -10.1901 -10.1901 -10.1415 -10.1415 1.8682 1.8682 2.3228 2.3228 3.3647 3.3647 3.5895 3.5895 4.0450 4.0450 4.4659 4.4659 6.4906 6.4906 7.0214 7.0214 7.1845 7.1845 8.2291 8.2291 8.3044 8.3044 12.8085 12.8085 15.2306 15.2306 16.8978 16.8978 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 0.6709 0.6709 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4961 PWs) bands (ev): -36.7924 -36.7924 -36.7219 -36.7219 -10.3539 -10.3539 -10.0653 -10.0653 2.0790 2.0790 2.8695 2.8695 2.9530 2.9530 3.5838 3.5838 3.8030 3.8030 4.4605 4.4605 6.7519 6.7519 7.0498 7.0498 7.1749 7.1749 8.1570 8.1570 8.2741 8.2741 13.7227 13.7227 15.2958 15.2958 17.5217 17.5217 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 0.9976 0.9976 0.0692 0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1218 ( 4943 PWs) bands (ev): -36.7923 -36.7923 -36.7220 -36.7220 -10.3429 -10.3429 -10.0808 -10.0808 2.1205 2.1205 2.6631 2.6631 3.2099 3.2099 3.6355 3.6355 3.7753 3.7753 4.4156 4.4156 6.7539 6.7539 7.0299 7.0299 7.1640 7.1640 8.1184 8.1184 8.2893 8.2893 13.6533 13.6533 14.8602 14.8602 17.6738 17.6738 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 0.9999 0.9999 0.0238 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2435 ( 4940 PWs) bands (ev): -36.7921 -36.7921 -36.7222 -36.7222 -10.3217 -10.3217 -10.1092 -10.1092 2.1903 2.1903 2.5429 2.5429 3.3761 3.3761 3.6361 3.6361 3.9077 3.9077 4.2872 4.2872 6.7635 6.7635 6.9794 6.9794 7.1540 7.1540 8.0605 8.0605 8.3064 8.3064 13.6416 13.6416 14.2448 14.2448 17.5404 17.5404 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4946 PWs) bands (ev): -36.7714 -36.7714 -36.7358 -36.7358 -10.2003 -10.2003 -10.0921 -10.0921 1.7918 1.7918 2.8113 2.8113 3.0850 3.0850 3.5953 3.5953 3.6971 3.6971 4.0247 4.0247 6.7704 6.7704 7.0609 7.0609 7.1987 7.1987 8.1844 8.1844 8.2362 8.2362 14.2175 14.2175 15.7135 15.7135 16.9110 16.9110 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 0.9820 0.9820 0.5470 0.5470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1218 ( 4943 PWs) bands (ev): -36.7713 -36.7713 -36.7359 -36.7359 -10.1971 -10.1971 -10.0984 -10.0984 1.8671 1.8671 2.8013 2.8013 2.9756 2.9756 3.5483 3.5483 3.7179 3.7179 4.1494 4.1494 6.7521 6.7521 7.0530 7.0530 7.1871 7.1871 8.1684 8.1684 8.2855 8.2855 14.1096 14.1096 15.3863 15.3863 16.8161 16.8161 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 0.9944 0.9944 0.0313 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2435 ( 4941 PWs) bands (ev): -36.7713 -36.7713 -36.7359 -36.7359 -10.1890 -10.1890 -10.1117 -10.1117 2.0661 2.0661 2.5676 2.5676 3.0329 3.0329 3.3577 3.3577 3.8852 3.8852 4.2167 4.2167 6.7431 6.7431 7.0258 7.0258 7.1531 7.1531 8.2547 8.2547 8.3102 8.3102 13.7853 13.7853 15.1217 15.1217 16.5986 16.5986 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 0.2371 0.2371 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4920 PWs) bands (ev): -36.7524 -36.7524 -36.7524 -36.7524 -10.1243 -10.1243 -10.1218 -10.1218 1.7560 1.7560 2.9014 2.9014 2.9080 2.9080 3.5614 3.5614 3.7873 3.7873 3.7934 3.7934 6.8139 6.8139 7.0929 7.0929 7.2158 7.2158 8.1708 8.1708 8.1865 8.1865 14.2459 14.2459 16.1962 16.1962 17.6100 17.6104 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 0.9933 0.9933 0.9790 0.9790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1218 ( 4956 PWs) bands (ev): -36.7524 -36.7524 -36.7524 -36.7524 -10.1258 -10.1258 -10.1233 -10.1233 1.8891 1.8891 2.8504 2.8504 2.8565 2.8565 3.3635 3.3635 3.8725 3.8725 3.8773 3.8773 6.8175 6.8175 7.0648 7.0648 7.1897 7.1897 8.2290 8.2290 8.2460 8.2460 14.2869 14.2869 16.2419 16.2419 16.6812 16.6822 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 0.6718 0.6718 0.3696 0.3696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2435 ( 4941 PWs) bands (ev): -36.7524 -36.7524 -36.7524 -36.7524 -10.1283 -10.1283 -10.1258 -10.1258 2.2311 2.2311 2.7817 2.7817 2.7875 2.7875 2.9203 2.9203 3.9970 3.9970 4.0000 4.0000 6.8230 6.8230 7.0212 7.0212 7.1498 7.1498 8.3250 8.3250 8.3444 8.3444 14.3362 14.3362 15.8873 15.8873 15.9175 15.9175 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 0.0018 0.0018 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1218 ( 4979 PWs) bands (ev): -36.8480 -36.8480 -36.6993 -36.6993 -10.8408 -10.8408 -10.1228 -10.1228 1.8030 1.8030 3.5131 3.5131 3.7418 3.7418 4.7412 4.7412 4.9954 4.9954 5.1258 5.1258 6.5903 6.5903 6.7194 6.7194 7.0044 7.0044 8.1934 8.1934 8.3433 8.3433 11.3600 11.3600 14.5980 14.5980 15.8596 15.8596 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 0.9657 0.9657 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2435 ( 4962 PWs) bands (ev): -36.8475 -36.8475 -36.6998 -36.6998 -10.7980 -10.7980 -10.1863 -10.1863 2.3779 2.3779 3.4235 3.4235 3.7761 3.7761 4.3295 4.3295 4.8008 4.8008 4.9432 4.9432 6.5914 6.5914 6.7152 6.7152 7.0760 7.0760 8.1717 8.1717 8.3720 8.3720 12.2326 12.2326 13.5783 13.5783 15.7963 15.7963 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 0.9928 0.9928 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1218 ( 4959 PWs) bands (ev): -36.8298 -36.8298 -36.7049 -36.7049 -10.6665 -10.6665 -10.1017 -10.1017 2.0458 2.0458 3.0924 3.0924 3.7872 3.7872 3.9154 3.9154 4.5119 4.5119 4.8595 4.8595 6.5336 6.5336 6.9287 6.9287 7.1109 7.1109 8.2072 8.2072 8.3229 8.3229 12.0473 12.0473 15.0884 15.0884 16.3513 16.3513 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 0.9104 0.9104 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2435 ( 4967 PWs) bands (ev): -36.8294 -36.8294 -36.7053 -36.7053 -10.6290 -10.6290 -10.1543 -10.1543 2.3883 2.3883 2.9790 2.9790 3.7742 3.7742 4.0797 4.0797 4.4697 4.4697 4.5384 4.5384 6.5310 6.5310 6.9397 6.9397 7.1888 7.1888 8.0080 8.0080 8.2866 8.2866 12.5484 12.5484 14.0068 14.0068 16.5934 16.5934 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 0.0290 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1218 ( 4942 PWs) bands (ev): -36.8055 -36.8055 -36.7151 -36.7151 -10.4427 -10.4427 -10.0911 -10.0911 2.2263 2.2263 2.4183 2.4183 3.6651 3.6651 3.7723 3.7723 4.1670 4.1670 4.4017 4.4017 6.4378 6.4378 7.0077 7.0077 7.1624 7.1624 8.3190 8.3190 8.3496 8.3496 12.6453 12.6453 15.4465 15.4465 16.8661 16.8661 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 0.0027 0.0027 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2435 ( 4960 PWs) bands (ev): -36.8052 -36.8052 -36.7153 -36.7153 -10.4159 -10.4159 -10.1267 -10.1267 2.2331 2.2331 2.4289 2.4289 3.6567 3.6567 3.8471 3.8471 4.3198 4.3198 4.3839 4.3839 6.4205 6.4205 7.0187 7.0187 7.1837 7.1837 8.1509 8.1509 8.2510 8.2510 12.5566 12.5566 14.6102 14.6102 17.6005 17.6005 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 0.9984 0.9984 0.2898 0.2898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1218 ( 4946 PWs) bands (ev): -36.7845 -36.7845 -36.7268 -36.7268 -10.2515 -10.2515 -10.1208 -10.1208 1.7836 1.7836 2.4318 2.4318 3.6351 3.6351 3.6954 3.6954 4.1121 4.1121 4.1788 4.1788 6.3538 6.3538 7.0157 7.0157 7.1942 7.1942 8.3191 8.3191 8.3661 8.3661 13.0088 13.0088 15.5825 15.5825 16.4985 16.4985 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 0.0027 0.0027 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2435 ( 4942 PWs) bands (ev): -36.7844 -36.7844 -36.7268 -36.7268 -10.2402 -10.2402 -10.1373 -10.1373 1.8818 1.8818 2.2289 2.2289 3.5046 3.5046 3.6816 3.6816 4.3015 4.3015 4.5086 4.5086 6.3275 6.3275 7.0162 7.0162 7.1947 7.1947 8.2385 8.2385 8.2992 8.2992 12.3919 12.3919 15.0911 15.0911 17.2741 17.2741 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 0.5052 0.5052 0.0116 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1218 ( 4946 PWs) bands (ev): -36.8141 -36.8141 -36.7111 -36.7111 -10.5224 -10.5224 -10.0889 -10.0889 2.2081 2.2081 2.7554 2.7554 3.5810 3.5810 3.7123 3.7123 4.1257 4.1257 4.6697 4.6697 6.6488 6.6488 6.9536 6.9536 7.1555 7.1555 8.1926 8.1926 8.2893 8.2893 12.6600 12.6600 15.0930 15.0930 16.9987 16.9987 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 0.9676 0.9676 0.0238 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.2435 ( 4964 PWs) bands (ev): -36.8138 -36.8138 -36.7114 -36.7114 -10.4909 -10.4909 -10.1314 -10.1314 2.3432 2.3432 2.6762 2.6762 3.7080 3.7080 3.8985 3.8985 4.1221 4.1221 4.4311 4.4311 6.6436 6.6436 6.9481 6.9481 7.1934 7.1934 7.9797 7.9797 8.2806 8.2806 12.8974 12.8974 14.1780 14.1780 17.2733 17.2733 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 0.0441 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1218 ( 4946 PWs) bands (ev): -36.7902 -36.7902 -36.7232 -36.7232 -10.3160 -10.3160 -10.0938 -10.0938 2.0236 2.0236 2.4427 2.4427 3.6130 3.6130 3.6689 3.6689 3.8900 3.8900 4.1971 4.1971 6.5808 6.5808 7.0130 7.0130 7.1696 7.1696 8.2534 8.2534 8.3579 8.3579 13.1541 13.1541 15.4940 15.4940 16.8909 16.8909 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 0.2539 0.2539 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.2435 ( 4938 PWs) bands (ev): -36.7900 -36.7900 -36.7234 -36.7234 -10.2978 -10.2978 -10.1183 -10.1183 2.0973 2.0973 2.3302 2.3302 3.4876 3.4876 3.7710 3.7710 4.0380 4.0380 4.3125 4.3125 6.5566 6.5566 7.0095 7.0095 7.1697 7.1697 8.1509 8.1509 8.3273 8.3273 12.8321 12.8321 14.8994 14.8994 17.3099 17.3099 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 0.9984 0.9984 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1218 ( 4943 PWs) bands (ev): -36.7714 -36.7714 -36.7358 -36.7358 -10.1956 -10.1956 -10.1000 -10.1000 1.8937 1.8937 2.6552 2.6552 3.1595 3.1595 3.4719 3.4719 3.8894 3.8894 3.9658 3.9658 6.7760 6.7760 7.0377 7.0377 7.1753 7.1753 8.1941 8.1941 8.3055 8.3055 13.9616 13.9616 15.6515 15.6515 16.7252 16.7252 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 0.9638 0.9638 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.2435 ( 4941 PWs) bands (ev): -36.7713 -36.7713 -36.7359 -36.7359 -10.1878 -10.1878 -10.1129 -10.1129 2.1004 2.1004 2.4892 2.4892 3.2000 3.2000 3.2283 3.2283 3.9735 3.9735 4.1206 4.1206 6.7590 6.7590 7.0132 7.0132 7.1494 7.1494 8.2343 8.2343 8.3577 8.3577 13.6944 13.6944 15.2792 15.2792 16.5195 16.5195 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 0.5809 0.5809 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2388 ev ! total energy = -195.24436282 Ry Harris-Foulkes estimate = -195.24436282 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.31234172 Ry hartree contribution = 51.03450925 Ry xc contribution = -64.19876651 Ry ewald contribution = -123.76694289 Ry smearing contrib. (-TS) = -0.00082095 Ry convergence has been achieved in 15 iterations Writing output data file Li2NiO2.save init_run : 1.48s CPU 1.54s WALL ( 1 calls) electrons : 46.65s CPU 47.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.29s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.72s CPU 40.74s WALL ( 15 calls) sum_band : 6.46s CPU 6.59s WALL ( 15 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 16 calls) v_h : 0.01s CPU 0.00s WALL ( 16 calls) v_xc : 0.02s CPU 0.03s WALL ( 16 calls) newd : 0.40s CPU 0.41s WALL ( 16 calls) mix_rho : 0.04s CPU 0.03s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 1550 calls) cegterg : 37.83s CPU 38.56s WALL ( 750 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.98s WALL ( 750 calls) addusdens : 0.27s CPU 0.27s WALL ( 15 calls) Called by *egterg: h_psi : 25.53s CPU 26.36s WALL ( 2753 calls) s_psi : 0.88s CPU 0.91s WALL ( 2753 calls) g_psi : 0.10s CPU 0.07s WALL ( 1953 calls) cdiaghg : 8.82s CPU 8.87s WALL ( 2703 calls) cegterg:over : 1.13s CPU 1.02s WALL ( 1953 calls) cegterg:upda : 0.88s CPU 0.91s WALL ( 1953 calls) cegterg:last : 0.35s CPU 0.38s WALL ( 750 calls) cdiaghg:chol : 0.47s CPU 0.52s WALL ( 2703 calls) cdiaghg:inve : 0.11s CPU 0.18s WALL ( 2703 calls) cdiaghg:para : 0.54s CPU 0.57s WALL ( 5406 calls) Called by h_psi: h_psi:vloc : 23.12s CPU 23.80s WALL ( 2753 calls) h_psi:vnl : 2.36s CPU 2.48s WALL ( 2753 calls) add_vuspsi : 1.02s CPU 1.14s WALL ( 2753 calls) General routines calbec : 1.73s CPU 1.75s WALL ( 3503 calls) fft : 0.06s CPU 0.06s WALL ( 300 calls) fftw : 26.33s CPU 26.94s WALL ( 334376 calls) Parallel routines fft_scatter : 10.06s CPU 10.34s WALL ( 334676 calls) PWSCF : 51.23s CPU 53.83s WALL This run was terminated on: 20:16:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=