Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:40: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 54 54 15 1577 1577 238 Max 55 55 16 1581 1581 241 Sum 1945 1945 559 56833 56833 8609 bravais-lattice index = 14 lattice parameter (alat) = 8.2780 a.u. unit-cell volume = 401.1072 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 8.277995 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 56833 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 408, 40) NL pseudopotentials 0.30 Mb ( 204, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1579) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 408, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 31.98536, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 33.5 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.1 total cpu time spent up to now is 13.3 secs total energy = -371.82317133 Ry Harris-Foulkes estimate = -371.85381277 Ry estimated scf accuracy < 0.04530957 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.2 total cpu time spent up to now is 18.6 secs total energy = -371.83417469 Ry Harris-Foulkes estimate = -371.84727987 Ry estimated scf accuracy < 0.02252778 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-05, avg # of iterations = 2.1 total cpu time spent up to now is 23.8 secs total energy = -371.83941644 Ry Harris-Foulkes estimate = -371.83949614 Ry estimated scf accuracy < 0.00038503 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 4.2 total cpu time spent up to now is 29.0 secs total energy = -371.83946274 Ry Harris-Foulkes estimate = -371.83946323 Ry estimated scf accuracy < 0.00000219 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-09, avg # of iterations = 3.2 total cpu time spent up to now is 35.0 secs total energy = -371.83946423 Ry Harris-Foulkes estimate = -371.83946425 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40.0 secs total energy = -371.83946424 Ry Harris-Foulkes estimate = -371.83946425 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 45.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -39.0197 -39.0197 -38.9690 -38.9690 -7.4330 -7.4330 -7.4330 -7.4330 -7.3860 -7.3860 -7.3860 -7.3860 -7.0559 -7.0559 -6.9210 -6.9210 -6.9210 -6.9210 -6.8472 -6.8472 -6.8472 -6.8472 -6.8149 -6.8149 -2.1472 -2.1472 8.6842 8.6842 8.8574 8.8574 8.8574 8.8574 8.8700 8.8700 9.2643 9.2643 9.3655 9.3655 9.3655 9.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7090 PWs) bands (ev): -39.0179 -39.0179 -38.9708 -38.9708 -7.4349 -7.4349 -7.4294 -7.4294 -7.3888 -7.3888 -7.3831 -7.3831 -7.0454 -7.0454 -6.9336 -6.9336 -6.9218 -6.9218 -6.8438 -6.8438 -6.8410 -6.8410 -6.8174 -6.8174 -1.9510 -1.9510 6.2160 6.2160 8.0482 8.0482 8.1473 8.1473 8.8574 8.8574 10.1132 10.1132 10.2043 10.2043 11.7597 11.7597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7102 PWs) bands (ev): -39.0129 -39.0129 -38.9756 -38.9756 -7.4368 -7.4368 -7.4209 -7.4209 -7.3945 -7.3945 -7.3792 -7.3792 -7.0234 -7.0234 -6.9558 -6.9558 -6.9230 -6.9230 -6.8366 -6.8366 -6.8321 -6.8321 -6.8231 -6.8231 -1.3873 -1.3873 3.9076 3.9076 7.4956 7.4956 7.5993 7.5993 8.4880 8.4880 9.8703 9.8703 9.9149 9.9149 12.8282 12.8282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7081 PWs) bands (ev): -39.0077 -39.0077 -38.9806 -38.9806 -7.4365 -7.4365 -7.4132 -7.4132 -7.3994 -7.3994 -7.3781 -7.3781 -7.0110 -7.0110 -6.9660 -6.9660 -6.9235 -6.9235 -6.8311 -6.8311 -6.8287 -6.8287 -6.8273 -6.8273 -0.6442 -0.6442 2.2786 2.2786 7.2618 7.2618 7.3745 7.3745 8.2623 8.2623 9.2975 9.2975 9.3174 9.3174 13.2300 13.2300 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 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7090 PWs) bands (ev): -39.0179 -39.0179 -38.9708 -38.9708 -7.4349 -7.4349 -7.4294 -7.4294 -7.3888 -7.3888 -7.3831 -7.3831 -7.0454 -7.0454 -6.9336 -6.9336 -6.9218 -6.9218 -6.8438 -6.8438 -6.8410 -6.8410 -6.8174 -6.8174 -1.9510 -1.9510 6.2160 6.2160 8.0482 8.0482 8.1473 8.1473 8.8574 8.8574 10.1132 10.1132 10.2043 10.2043 11.7597 11.7597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7083 PWs) bands (ev): -39.0172 -39.0172 -38.9714 -38.9714 -7.4336 -7.4336 -7.4301 -7.4301 -7.3912 -7.3912 -7.3805 -7.3805 -7.0416 -7.0416 -6.9404 -6.9404 -6.9183 -6.9183 -6.8462 -6.8462 -6.8378 -6.8378 -6.8171 -6.8171 -1.8835 -1.8835 6.5899 6.5899 7.1289 7.1289 7.1481 7.1481 9.0431 9.0431 10.6209 10.6209 11.2462 11.2462 11.3293 11.3293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 7089 PWs) bands (ev): -39.0131 -39.0131 -38.9753 -38.9753 -7.4360 -7.4360 -7.4231 -7.4231 -7.3966 -7.3966 -7.3756 -7.3756 -7.0227 -7.0227 -6.9574 -6.9574 -6.9198 -6.9198 -6.8474 -6.8474 -6.8329 -6.8329 -6.8137 -6.8137 -1.4327 -1.4327 4.5692 4.5692 6.5316 6.5316 6.6467 6.6467 9.2401 9.2401 10.0890 10.0890 11.0496 11.0496 11.5502 11.5502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7079 PWs) bands (ev): -39.0075 -39.0075 -38.9808 -38.9808 -7.4376 -7.4376 -7.4168 -7.4168 -7.4001 -7.4001 -7.3718 -7.3718 -7.0079 -7.0079 -6.9650 -6.9650 -6.9233 -6.9233 -6.8569 -6.8569 -6.8303 -6.8303 -6.8033 -6.8033 -0.6938 -0.6938 2.7383 2.7383 6.0123 6.0123 6.4015 6.4015 8.8702 8.8702 10.3098 10.3098 10.7811 10.7811 12.2081 12.2081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7094 PWs) bands (ev): -39.0053 -39.0053 -38.9830 -38.9830 -7.4379 -7.4379 -7.4165 -7.4165 -7.3998 -7.3998 -7.3703 -7.3703 -7.0070 -7.0070 -6.9624 -6.9624 -6.9243 -6.9243 -6.8639 -6.8639 -6.8280 -6.8280 -6.7992 -6.7992 -0.3069 -0.3069 2.0755 2.0755 5.6071 5.6071 6.7209 6.7209 8.6912 8.6912 10.2211 10.2211 10.5603 10.5603 13.6079 13.6079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7088 PWs) bands (ev): -39.0095 -39.0095 -38.9789 -38.9789 -7.4379 -7.4379 -7.4185 -7.4185 -7.3990 -7.3990 -7.3723 -7.3723 -7.0121 -7.0121 -6.9637 -6.9637 -6.9203 -6.9203 -6.8611 -6.8611 -6.8247 -6.8247 -6.8073 -6.8073 -0.9641 -0.9641 3.2872 3.2872 5.5756 5.5756 7.4493 7.4493 8.8035 8.8035 10.0882 10.0882 11.0901 11.0901 12.2465 12.2465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7113 PWs) bands (ev): -39.0149 -39.0149 -38.9736 -38.9736 -7.4366 -7.4366 -7.4245 -7.4245 -7.3941 -7.3941 -7.3779 -7.3779 -7.0308 -7.0308 -6.9496 -6.9496 -6.9201 -6.9201 -6.8503 -6.8503 -6.8279 -6.8279 -6.8184 -6.8184 -1.6282 -1.6282 5.1071 5.1071 6.1770 6.1770 8.3612 8.3612 9.0283 9.0283 9.9787 9.9787 11.0213 11.0213 11.3974 11.3974 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 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7102 PWs) bands (ev): -39.0129 -39.0129 -38.9756 -38.9756 -7.4368 -7.4368 -7.4209 -7.4209 -7.3945 -7.3945 -7.3792 -7.3792 -7.0234 -7.0234 -6.9558 -6.9558 -6.9230 -6.9230 -6.8366 -6.8366 -6.8321 -6.8321 -6.8231 -6.8231 -1.3873 -1.3873 3.9076 3.9076 7.4956 7.4956 7.5993 7.5993 8.4880 8.4880 9.8703 9.8703 9.9149 9.9149 12.8282 12.8282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7089 PWs) bands (ev): -39.0131 -39.0131 -38.9753 -38.9753 -7.4360 -7.4360 -7.4231 -7.4231 -7.3966 -7.3966 -7.3756 -7.3756 -7.0227 -7.0227 -6.9574 -6.9574 -6.9198 -6.9198 -6.8474 -6.8474 -6.8329 -6.8329 -6.8137 -6.8137 -1.4327 -1.4327 4.5692 4.5692 6.5316 6.5316 6.6467 6.6467 9.2401 9.2401 10.0890 10.0890 11.0496 11.0496 11.5502 11.5502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7059 PWs) bands (ev): -39.0100 -39.0100 -38.9784 -38.9784 -7.4333 -7.4333 -7.4227 -7.4227 -7.3999 -7.3999 -7.3728 -7.3728 -7.0079 -7.0079 -6.9686 -6.9686 -6.9204 -6.9204 -6.8496 -6.8496 -6.8337 -6.8337 -6.8076 -6.8076 -1.0911 -1.0911 4.2523 4.2523 5.8046 5.8046 5.8134 5.8134 8.5624 8.5624 9.1378 9.1378 13.0314 13.0314 13.1321 13.1321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7081 PWs) bands (ev): -39.0047 -39.0047 -38.9836 -38.9836 -7.4349 -7.4349 -7.4212 -7.4212 -7.3980 -7.3980 -7.3704 -7.3704 -6.9960 -6.9960 -6.9697 -6.9697 -6.9237 -6.9237 -6.8701 -6.8701 -6.8264 -6.8264 -6.7955 -6.7955 -0.4054 -0.4054 2.8897 2.8897 5.0617 5.0617 5.5419 5.5419 8.5613 8.5613 9.5207 9.5207 12.9715 12.9715 13.1345 13.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 7062 PWs) bands (ev): -39.0006 -39.0006 -38.9876 -38.9876 -7.4380 -7.4380 -7.4238 -7.4238 -7.3943 -7.3943 -7.3650 -7.3650 -7.0004 -7.0004 -6.9521 -6.9521 -6.9282 -6.9282 -6.8896 -6.8896 -6.8262 -6.8262 -6.7835 -6.7835 0.2600 0.2600 1.9140 1.9140 4.3746 4.3746 5.7628 5.7628 8.4853 8.4853 11.2610 11.2610 12.3690 12.3690 13.1929 13.1929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7069 PWs) bands (ev): -39.0040 -39.0040 -38.9843 -38.9843 -7.4391 -7.4391 -7.4226 -7.4226 -7.3965 -7.3965 -7.3645 -7.3645 -7.0034 -7.0034 -6.9597 -6.9597 -6.9173 -6.9173 -6.8907 -6.8907 -6.8251 -6.8251 -6.7874 -6.7874 -0.2353 -0.2353 2.5220 2.5220 4.3411 4.3411 6.4489 6.4489 8.6200 8.6200 11.8772 11.8772 12.2800 12.2800 12.6097 12.6097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7088 PWs) bands (ev): -39.0095 -39.0095 -38.9789 -38.9789 -7.4379 -7.4379 -7.4185 -7.4185 -7.3990 -7.3990 -7.3723 -7.3723 -7.0121 -7.0121 -6.9637 -6.9637 -6.9203 -6.9203 -6.8611 -6.8611 -6.8247 -6.8247 -6.8073 -6.8073 -0.9641 -0.9641 3.2872 3.2872 5.5756 5.5756 7.4493 7.4493 8.8035 8.8035 10.0882 10.0882 11.0901 11.0901 12.2465 12.2465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7081 PWs) bands (ev): -39.0077 -39.0077 -38.9806 -38.9806 -7.4365 -7.4365 -7.4132 -7.4132 -7.3994 -7.3994 -7.3781 -7.3781 -7.0110 -7.0110 -6.9660 -6.9660 -6.9235 -6.9235 -6.8311 -6.8311 -6.8287 -6.8287 -6.8273 -6.8273 -0.6442 -0.6442 2.2786 2.2786 7.2618 7.2618 7.3745 7.3745 8.2623 8.2623 9.2975 9.2975 9.3174 9.3174 13.2300 13.2300 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 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7079 PWs) bands (ev): -39.0075 -39.0075 -38.9808 -38.9808 -7.4376 -7.4376 -7.4168 -7.4168 -7.4001 -7.4001 -7.3718 -7.3718 -7.0079 -7.0079 -6.9650 -6.9650 -6.9233 -6.9233 -6.8569 -6.8569 -6.8303 -6.8303 -6.8033 -6.8033 -0.6938 -0.6938 2.7383 2.7383 6.0123 6.0123 6.4015 6.4015 8.8702 8.8702 10.3098 10.3098 10.7811 10.7811 12.2081 12.2081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7081 PWs) bands (ev): -39.0047 -39.0047 -38.9836 -38.9836 -7.4349 -7.4349 -7.4212 -7.4212 -7.3980 -7.3980 -7.3704 -7.3704 -6.9960 -6.9960 -6.9697 -6.9697 -6.9237 -6.9237 -6.8701 -6.8701 -6.8264 -6.8264 -6.7955 -6.7955 -0.4054 -0.4054 2.8897 2.8897 5.0617 5.0617 5.5419 5.5419 8.5613 8.5613 9.5207 9.5207 12.9715 12.9715 13.1345 13.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 7095 PWs) bands (ev): -38.9997 -38.9997 -38.9885 -38.9885 -7.4298 -7.4298 -7.4235 -7.4235 -7.3927 -7.3927 -7.3771 -7.3771 -6.9806 -6.9806 -6.9794 -6.9794 -6.9185 -6.9185 -6.8850 -6.8850 -6.8114 -6.8114 -6.8005 -6.8005 0.2276 0.2276 2.0444 2.0444 5.1236 5.1236 5.1263 5.1263 8.2907 8.2907 8.4200 8.4200 14.8296 14.8296 14.9299 14.9299 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 0.7979 0.7979 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7058 PWs) bands (ev): -38.9953 -38.9953 -38.9928 -38.9928 -7.4321 -7.4321 -7.4264 -7.4264 -7.3896 -7.3896 -7.3731 -7.3731 -6.9917 -6.9917 -6.9619 -6.9619 -6.9169 -6.9169 -6.8985 -6.8985 -6.8186 -6.8186 -6.7876 -6.7876 0.9601 0.9601 1.2371 1.2371 4.5531 4.5531 5.2015 5.2015 8.3298 8.3298 9.2875 9.2875 14.7788 14.7788 15.0769 15.0769 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 0.1828 0.1828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7062 PWs) bands (ev): -39.0006 -39.0006 -38.9876 -38.9876 -7.4380 -7.4380 -7.4238 -7.4238 -7.3943 -7.3943 -7.3650 -7.3650 -7.0004 -7.0004 -6.9521 -6.9521 -6.9282 -6.9282 -6.8896 -6.8896 -6.8262 -6.8262 -6.7835 -6.7835 0.2600 0.2600 1.9140 1.9140 4.3746 4.3746 5.7628 5.7628 8.4853 8.4853 11.2610 11.2610 12.3690 12.3690 13.1929 13.1929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7094 PWs) bands (ev): -39.0053 -39.0053 -38.9830 -38.9830 -7.4379 -7.4379 -7.4165 -7.4165 -7.3998 -7.3998 -7.3703 -7.3703 -7.0070 -7.0070 -6.9624 -6.9624 -6.9243 -6.9243 -6.8639 -6.8639 -6.8280 -6.8280 -6.7992 -6.7992 -0.3069 -0.3069 2.0755 2.0755 5.6071 5.6071 6.7209 6.7209 8.6912 8.6912 10.2211 10.2211 10.5603 10.5603 13.6079 13.6079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7089 PWs) bands (ev): -39.0131 -39.0131 -38.9753 -38.9753 -7.4360 -7.4360 -7.4231 -7.4231 -7.3966 -7.3966 -7.3756 -7.3756 -7.0227 -7.0227 -6.9574 -6.9574 -6.9198 -6.9198 -6.8474 -6.8474 -6.8329 -6.8329 -6.8137 -6.8137 -1.4327 -1.4327 4.5692 4.5692 6.5316 6.5316 6.6467 6.6467 9.2401 9.2401 10.0890 10.0890 11.0496 11.0496 11.5502 11.5502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7113 PWs) bands (ev): -39.0149 -39.0149 -38.9736 -38.9736 -7.4366 -7.4366 -7.4245 -7.4245 -7.3941 -7.3941 -7.3779 -7.3779 -7.0308 -7.0308 -6.9496 -6.9496 -6.9201 -6.9201 -6.8503 -6.8503 -6.8279 -6.8279 -6.8184 -6.8184 -1.6282 -1.6282 5.1071 5.1071 6.1770 6.1770 8.3612 8.3612 9.0283 9.0283 9.9787 9.9787 11.0213 11.0213 11.3974 11.3974 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 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7087 PWs) bands (ev): -39.0084 -39.0084 -38.9799 -38.9799 -7.4371 -7.4371 -7.4205 -7.4205 -7.3990 -7.3990 -7.3701 -7.3701 -7.0067 -7.0067 -6.9668 -6.9668 -6.9199 -6.9199 -6.8653 -6.8653 -6.8279 -6.8279 -6.8005 -6.8005 -0.8685 -0.8685 3.5476 3.5476 5.1209 5.1209 6.3183 6.3183 9.6494 9.6494 9.7892 9.7892 11.0496 11.0496 13.1335 13.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7076 PWs) bands (ev): -39.0031 -39.0031 -38.9852 -38.9852 -7.4383 -7.4383 -7.4231 -7.4231 -7.3954 -7.3954 -7.3655 -7.3655 -7.0023 -7.0023 -6.9582 -6.9582 -6.9237 -6.9237 -6.8841 -6.8841 -6.8271 -6.8271 -6.7870 -6.7870 -0.0990 -0.0990 2.2717 2.2717 4.6846 4.6846 5.7815 5.7815 9.3959 9.3959 10.3993 10.3993 11.9249 11.9249 12.9454 12.9454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7079 PWs) bands (ev): -39.0075 -39.0075 -38.9808 -38.9808 -7.4376 -7.4376 -7.4168 -7.4168 -7.4001 -7.4001 -7.3718 -7.3718 -7.0079 -7.0079 -6.9650 -6.9650 -6.9233 -6.9233 -6.8569 -6.8569 -6.8303 -6.8303 -6.8033 -6.8033 -0.6938 -0.6938 2.7383 2.7383 6.0123 6.0123 6.4015 6.4015 8.8702 8.8702 10.3098 10.3098 10.7811 10.7811 12.2081 12.2081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7088 PWs) bands (ev): -39.0095 -39.0095 -38.9789 -38.9789 -7.4379 -7.4379 -7.4185 -7.4185 -7.3990 -7.3990 -7.3723 -7.3723 -7.0121 -7.0121 -6.9637 -6.9637 -6.9203 -6.9203 -6.8611 -6.8611 -6.8247 -6.8247 -6.8073 -6.8073 -0.9641 -0.9641 3.2872 3.2872 5.5756 5.5756 7.4493 7.4493 8.8035 8.8035 10.0882 10.0882 11.0901 11.0901 12.2465 12.2465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7087 PWs) bands (ev): -39.0084 -39.0084 -38.9799 -38.9799 -7.4371 -7.4371 -7.4205 -7.4205 -7.3990 -7.3990 -7.3701 -7.3701 -7.0067 -7.0067 -6.9668 -6.9668 -6.9199 -6.9199 -6.8653 -6.8653 -6.8279 -6.8279 -6.8005 -6.8005 -0.8685 -0.8685 3.5476 3.5476 5.1209 5.1209 6.3183 6.3183 9.6494 9.6494 9.7892 9.7892 11.0496 11.0496 13.1335 13.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7081 PWs) bands (ev): -39.0047 -39.0047 -38.9836 -38.9836 -7.4349 -7.4349 -7.4212 -7.4212 -7.3980 -7.3980 -7.3704 -7.3704 -6.9960 -6.9960 -6.9697 -6.9697 -6.9237 -6.9237 -6.8701 -6.8701 -6.8264 -6.8264 -6.7955 -6.7955 -0.4054 -0.4054 2.8897 2.8897 5.0617 5.0617 5.5419 5.5419 8.5613 8.5613 9.5207 9.5207 12.9715 12.9715 13.1345 13.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 7067 PWs) bands (ev): -38.9992 -38.9992 -38.9890 -38.9890 -7.4344 -7.4344 -7.4273 -7.4273 -7.3909 -7.3909 -7.3683 -7.3683 -6.9956 -6.9956 -6.9580 -6.9580 -6.9233 -6.9233 -6.8926 -6.8926 -6.8239 -6.8239 -6.7844 -6.7844 0.3617 0.3617 1.9346 1.9346 4.6438 4.6438 4.9585 4.9585 9.3596 9.3596 9.4025 9.4025 12.6213 12.6213 14.5968 14.5968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7060 PWs) bands (ev): -38.9976 -38.9976 -38.9906 -38.9906 -7.4370 -7.4370 -7.4294 -7.4294 -7.3895 -7.3895 -7.3636 -7.3636 -6.9996 -6.9996 -6.9449 -6.9449 -6.9261 -6.9261 -6.9043 -6.9043 -6.8258 -6.8258 -6.7781 -6.7781 0.6703 0.6703 1.6036 1.6036 4.2272 4.2272 5.0734 5.0734 9.4505 9.4505 11.0204 11.0204 12.2864 12.2864 12.5958 12.5958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 7076 PWs) bands (ev): -39.0031 -39.0031 -38.9852 -38.9852 -7.4383 -7.4383 -7.4231 -7.4231 -7.3954 -7.3954 -7.3655 -7.3655 -7.0023 -7.0023 -6.9582 -6.9582 -6.9237 -6.9237 -6.8841 -6.8841 -6.8271 -6.8271 -6.7870 -6.7870 -0.0990 -0.0990 2.2717 2.2717 4.6846 4.6846 5.7815 5.7815 9.3959 9.3959 10.3993 10.3993 11.9249 11.9249 12.9454 12.9454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7094 PWs) bands (ev): -39.0053 -39.0053 -38.9830 -38.9830 -7.4379 -7.4379 -7.4165 -7.4165 -7.3998 -7.3998 -7.3703 -7.3703 -7.0070 -7.0070 -6.9624 -6.9624 -6.9243 -6.9243 -6.8639 -6.8639 -6.8280 -6.8280 -6.7992 -6.7992 -0.3069 -0.3069 2.0755 2.0755 5.6071 5.6071 6.7209 6.7209 8.6912 8.6912 10.2211 10.2211 10.5603 10.5603 13.6079 13.6079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7076 PWs) bands (ev): -39.0031 -39.0031 -38.9852 -38.9852 -7.4383 -7.4383 -7.4231 -7.4231 -7.3954 -7.3954 -7.3655 -7.3655 -7.0023 -7.0023 -6.9582 -6.9582 -6.9237 -6.9237 -6.8841 -6.8841 -6.8271 -6.8271 -6.7870 -6.7870 -0.0990 -0.0990 2.2717 2.2717 4.6846 4.6846 5.7815 5.7815 9.3959 9.3959 10.3993 10.3993 11.9249 11.9249 12.9454 12.9454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7067 PWs) bands (ev): -38.9992 -38.9992 -38.9890 -38.9890 -7.4344 -7.4344 -7.4273 -7.4273 -7.3909 -7.3909 -7.3683 -7.3683 -6.9956 -6.9956 -6.9580 -6.9580 -6.9233 -6.9233 -6.8926 -6.8926 -6.8239 -6.8239 -6.7844 -6.7844 0.3617 0.3617 1.9346 1.9346 4.6438 4.6438 4.9585 4.9585 9.3596 9.3596 9.4025 9.4025 12.6213 12.6213 14.5968 14.5968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7058 PWs) bands (ev): -38.9953 -38.9953 -38.9928 -38.9928 -7.4321 -7.4321 -7.4264 -7.4264 -7.3896 -7.3896 -7.3731 -7.3731 -6.9917 -6.9917 -6.9619 -6.9619 -6.9169 -6.9169 -6.8985 -6.8985 -6.8186 -6.8186 -6.7876 -6.7876 0.9601 0.9601 1.2371 1.2371 4.5531 4.5531 5.2015 5.2015 8.3298 8.3298 9.2875 9.2875 14.7788 14.7788 15.0769 15.0770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1828 0.1828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7062 PWs) bands (ev): -39.0006 -39.0006 -38.9876 -38.9876 -7.4380 -7.4380 -7.4238 -7.4238 -7.3943 -7.3943 -7.3650 -7.3650 -7.0004 -7.0004 -6.9521 -6.9521 -6.9282 -6.9282 -6.8896 -6.8896 -6.8262 -6.8262 -6.7835 -6.7835 0.2600 0.2600 1.9140 1.9140 4.3746 4.3746 5.7628 5.7628 8.4853 8.4853 11.2610 11.2610 12.3690 12.3690 13.1929 13.1929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7076 PWs) bands (ev): -39.0031 -39.0031 -38.9852 -38.9852 -7.4383 -7.4383 -7.4231 -7.4231 -7.3954 -7.3954 -7.3655 -7.3655 -7.0023 -7.0023 -6.9582 -6.9582 -6.9237 -6.9237 -6.8841 -6.8841 -6.8271 -6.8271 -6.7870 -6.7870 -0.0990 -0.0990 2.2717 2.2717 4.6846 4.6846 5.7815 5.7815 9.3959 9.3959 10.3993 10.3993 11.9249 11.9249 12.9454 12.9454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7069 PWs) bands (ev): -39.0040 -39.0040 -38.9843 -38.9843 -7.4391 -7.4391 -7.4226 -7.4226 -7.3965 -7.3965 -7.3645 -7.3645 -7.0034 -7.0034 -6.9597 -6.9597 -6.9173 -6.9173 -6.8907 -6.8907 -6.8251 -6.8251 -6.7874 -6.7874 -0.2353 -0.2353 2.5220 2.5220 4.3411 4.3411 6.4489 6.4489 8.6200 8.6200 11.8772 11.8772 12.2800 12.2800 12.6097 12.6097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7060 PWs) bands (ev): -38.9976 -38.9976 -38.9906 -38.9906 -7.4370 -7.4370 -7.4294 -7.4294 -7.3895 -7.3895 -7.3636 -7.3636 -6.9996 -6.9996 -6.9449 -6.9449 -6.9261 -6.9261 -6.9043 -6.9043 -6.8258 -6.8258 -6.7781 -6.7781 0.6703 0.6703 1.6036 1.6036 4.2272 4.2272 5.0734 5.0734 9.4505 9.4505 11.0204 11.0204 12.2864 12.2864 12.5958 12.5958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3094 ev ! total energy = -371.83946424 Ry Harris-Foulkes estimate = -371.83946424 Ry estimated scf accuracy < 6.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -230.23103003 Ry hartree contribution = 141.77807058 Ry xc contribution = -94.36890147 Ry ewald contribution = -189.01753864 Ry smearing contrib. (-TS) = -0.00006469 Ry convergence has been achieved in 7 iterations Writing output data file LiGa.save init_run : 2.16s CPU 2.24s WALL ( 1 calls) electrons : 41.03s CPU 41.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.03s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 34.74s CPU 35.24s WALL ( 8 calls) sum_band : 5.97s CPU 6.03s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.30s CPU 0.30s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 748 calls) cegterg : 33.07s CPU 33.45s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.77s WALL ( 352 calls) addusdens : 0.17s CPU 0.17s WALL ( 8 calls) Called by *egterg: h_psi : 26.07s CPU 26.61s WALL ( 1416 calls) s_psi : 0.96s CPU 0.99s WALL ( 1416 calls) g_psi : 0.06s CPU 0.06s WALL ( 1020 calls) cdiaghg : 5.22s CPU 4.91s WALL ( 1328 calls) cegterg:over : 0.80s CPU 0.80s WALL ( 1020 calls) cegterg:upda : 0.72s CPU 0.74s WALL ( 1020 calls) cegterg:last : 0.16s CPU 0.26s WALL ( 352 calls) cdiaghg:chol : 0.31s CPU 0.30s WALL ( 1328 calls) cdiaghg:inve : 0.13s CPU 0.13s WALL ( 1328 calls) cdiaghg:para : 0.31s CPU 0.30s WALL ( 2656 calls) Called by h_psi: h_psi:vloc : 24.12s CPU 24.72s WALL ( 1416 calls) h_psi:vnl : 1.89s CPU 1.81s WALL ( 1416 calls) add_vuspsi : 0.90s CPU 0.89s WALL ( 1416 calls) General routines calbec : 1.25s CPU 1.18s WALL ( 1768 calls) fft : 0.04s CPU 0.05s WALL ( 154 calls) fftw : 27.01s CPU 27.90s WALL ( 181768 calls) Parallel routines fft_scatter : 9.02s CPU 9.05s WALL ( 181922 calls) PWSCF : 46.53s CPU 48.66s WALL This run was terminated on: 18:40:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=