Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:35 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 49 25 7 1374 492 79 Max 50 26 8 1376 508 84 Sum 1789 913 265 49493 17933 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.0041 a.u. unit-cell volume = 362.5910 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.004066 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 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 PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 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 ) ( 0 -1 0 ) ( 0 -1 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= 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: 49493 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 17933 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 128, 42) NL pseudopotentials 0.13 Mb ( 64, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1375) G-vector shells 0.00 Mb ( 352) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 128, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 33.99467, renormalised to 34.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 43.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 7.7 secs total energy = -303.62047642 Ry Harris-Foulkes estimate = -304.28566499 Ry estimated scf accuracy < 0.77982939 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 6.8 total cpu time spent up to now is 13.6 secs total energy = -300.43753746 Ry Harris-Foulkes estimate = -307.57670709 Ry estimated scf accuracy < 52.62558870 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 4.7 total cpu time spent up to now is 18.8 secs total energy = -304.24001637 Ry Harris-Foulkes estimate = -304.29892815 Ry estimated scf accuracy < 0.17744991 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 1.4 total cpu time spent up to now is 21.5 secs total energy = -304.22034936 Ry Harris-Foulkes estimate = -304.25330623 Ry estimated scf accuracy < 0.10558772 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 3.9 total cpu time spent up to now is 25.2 secs total energy = -304.23806330 Ry Harris-Foulkes estimate = -304.24015175 Ry estimated scf accuracy < 0.01133444 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 3.8 total cpu time spent up to now is 28.8 secs total energy = -304.23910619 Ry Harris-Foulkes estimate = -304.24040219 Ry estimated scf accuracy < 0.00330905 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-06, avg # of iterations = 2.9 total cpu time spent up to now is 32.1 secs total energy = -304.23955356 Ry Harris-Foulkes estimate = -304.23958929 Ry estimated scf accuracy < 0.00012266 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 4.6 total cpu time spent up to now is 37.1 secs total energy = -304.23965776 Ry Harris-Foulkes estimate = -304.23966592 Ry estimated scf accuracy < 0.00004521 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.5 total cpu time spent up to now is 39.7 secs total energy = -304.23965707 Ry Harris-Foulkes estimate = -304.23966153 Ry estimated scf accuracy < 0.00000982 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 3.4 total cpu time spent up to now is 43.2 secs total energy = -304.23965905 Ry Harris-Foulkes estimate = -304.23965926 Ry estimated scf accuracy < 0.00000074 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 4.5 total cpu time spent up to now is 47.4 secs total energy = -304.23965928 Ry Harris-Foulkes estimate = -304.23965934 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 1.2 total cpu time spent up to now is 50.0 secs total energy = -304.23965928 Ry Harris-Foulkes estimate = -304.23965929 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 4.0 total cpu time spent up to now is 53.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -36.4178 -36.4178 -15.4548 -15.4548 -14.9537 -14.9537 -14.9537 -14.9537 3.3496 3.3496 9.2013 9.2013 9.2013 9.2013 9.3397 9.3397 9.3397 9.3397 9.4224 9.4224 10.7016 10.7016 10.7016 10.7016 10.8154 10.8154 11.3921 11.3921 11.3921 11.3921 12.1580 12.1580 12.2119 12.2119 12.2119 12.2119 15.0616 15.0616 15.0616 15.0616 16.6723 16.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2199 PWs) bands (ev): -36.4174 -36.4174 -15.4574 -15.4574 -14.9588 -14.9588 -14.9544 -14.9544 3.6255 3.6255 9.1159 9.1159 9.1350 9.1350 9.2475 9.2475 9.5324 9.5324 9.5713 9.5713 10.6514 10.6514 10.6907 10.6907 10.8082 10.8082 11.1113 11.1113 11.1263 11.1263 11.4086 11.4086 12.5001 12.5001 12.5223 12.5223 14.7535 14.7535 14.7590 14.7590 16.3712 16.3712 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2220 PWs) bands (ev): -36.4164 -36.4164 -15.4635 -15.4635 -14.9702 -14.9702 -14.9561 -14.9561 4.4118 4.4118 8.6797 8.6797 9.1089 9.1089 9.1549 9.1549 9.8099 9.8099 9.8359 9.8359 10.2614 10.2614 10.4923 10.4923 10.5374 10.5374 10.7115 10.7115 10.7718 10.7718 10.8387 10.8387 12.8994 12.8994 12.9007 12.9007 14.6226 14.6226 14.6264 14.6264 15.9403 15.9403 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2231 PWs) bands (ev): -36.4155 -36.4155 -15.4685 -15.4685 -14.9792 -14.9792 -14.9574 -14.9574 5.5496 5.5496 7.3558 7.3558 9.1687 9.1687 9.2399 9.2399 10.0182 10.0182 10.0561 10.0561 10.1479 10.1479 10.2683 10.2683 10.3044 10.3044 10.5053 10.5053 10.5632 10.5632 10.6711 10.6711 12.9761 12.9761 13.0055 13.0055 15.1303 15.1303 15.1358 15.1358 15.3692 15.3692 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 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2199 PWs) bands (ev): -36.4174 -36.4174 -15.4574 -15.4574 -14.9588 -14.9588 -14.9544 -14.9544 3.6255 3.6255 9.1159 9.1159 9.1350 9.1350 9.2475 9.2475 9.5324 9.5324 9.5713 9.5713 10.6514 10.6514 10.6907 10.6907 10.8082 10.8082 11.1113 11.1113 11.1263 11.1263 11.4086 11.4086 12.5001 12.5001 12.5223 12.5223 14.7535 14.7535 14.7590 14.7590 16.3712 16.3712 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2213 PWs) bands (ev): -36.4172 -36.4172 -15.4583 -15.4583 -14.9594 -14.9594 -14.9558 -14.9558 3.7157 3.7157 8.8411 8.8411 9.3124 9.3124 9.4400 9.4400 9.4917 9.4917 9.5550 9.5550 10.4636 10.4636 10.6989 10.6989 10.7679 10.7679 10.9456 10.9456 11.3866 11.3866 11.9256 11.9256 11.9662 11.9662 12.4246 12.4246 14.2257 14.2257 14.9648 14.9648 16.8315 16.8315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2229 PWs) bands (ev): -36.4164 -36.4164 -15.4632 -15.4632 -14.9680 -14.9680 -14.9579 -14.9579 4.3249 4.3249 8.5632 8.5632 9.3338 9.3338 9.3611 9.3611 9.6918 9.6918 9.7949 9.7949 9.9849 9.9849 10.6466 10.6466 10.6939 10.6939 10.8366 10.8366 10.9995 10.9995 11.1405 11.1405 12.2021 12.2021 12.9242 12.9242 13.8090 13.8090 14.8456 14.8456 16.4287 16.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2225 PWs) bands (ev): -36.4155 -36.4155 -15.4684 -15.4684 -14.9770 -14.9770 -14.9599 -14.9599 5.3364 5.3364 7.8560 7.8560 8.9625 8.9625 9.3774 9.3774 9.8471 9.8471 9.9271 9.9271 10.0941 10.0941 10.4232 10.4232 10.5137 10.5137 10.5421 10.5421 10.6184 10.6184 10.8538 10.8538 12.6186 12.6186 12.8482 12.8482 14.1778 14.1778 15.0896 15.0896 15.5091 15.5091 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 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2247 PWs) bands (ev): -36.4152 -36.4152 -15.4701 -15.4701 -14.9798 -14.9798 -14.9607 -14.9607 5.9869 5.9869 7.1910 7.1910 8.9586 8.9586 9.3029 9.3029 9.8808 9.8808 10.0496 10.0496 10.1781 10.1781 10.3064 10.3064 10.4359 10.4359 10.4954 10.4954 10.5459 10.5459 10.7141 10.7141 12.5198 12.5198 12.9725 12.9725 14.7250 14.7250 15.0606 15.0606 15.2422 15.2422 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 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2225 PWs) bands (ev): -36.4158 -36.4158 -15.4668 -15.4668 -14.9743 -14.9743 -14.9592 -14.9592 4.9683 4.9683 8.2872 8.2872 9.1100 9.1100 9.1731 9.1731 9.7241 9.7241 10.0274 10.0274 10.0715 10.0715 10.2556 10.2556 10.5107 10.5107 10.6359 10.6359 10.7525 10.7525 10.9909 10.9909 12.1503 12.1503 13.3802 13.3802 14.2605 14.2605 15.0065 15.0065 15.6469 15.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2235 PWs) bands (ev): -36.4167 -36.4167 -15.4612 -15.4612 -14.9651 -14.9651 -14.9565 -14.9565 4.0692 4.0692 8.8854 8.8854 9.0392 9.0392 9.4964 9.4964 9.5240 9.5240 9.7810 9.7810 10.3944 10.3944 10.4876 10.4876 10.6726 10.6726 10.8289 10.8289 10.8835 10.8835 11.6228 11.6228 11.7411 11.7411 13.2610 13.2610 14.1429 14.1429 14.8407 14.8407 16.5807 16.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2220 PWs) bands (ev): -36.4164 -36.4164 -15.4635 -15.4635 -14.9702 -14.9702 -14.9561 -14.9561 4.4118 4.4118 8.6797 8.6797 9.1089 9.1089 9.1549 9.1549 9.8099 9.8099 9.8359 9.8359 10.2614 10.2614 10.4923 10.4923 10.5374 10.5374 10.7115 10.7115 10.7718 10.7718 10.8387 10.8387 12.8994 12.8994 12.9007 12.9007 14.6226 14.6226 14.6264 14.6264 15.9403 15.9403 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2229 PWs) bands (ev): -36.4164 -36.4164 -15.4632 -15.4632 -14.9680 -14.9680 -14.9579 -14.9579 4.3249 4.3249 8.5632 8.5632 9.3338 9.3338 9.3611 9.3611 9.6918 9.6918 9.7949 9.7949 9.9849 9.9849 10.6466 10.6466 10.6939 10.6939 10.8366 10.8366 10.9995 10.9995 11.1405 11.1405 12.2021 12.2021 12.9242 12.9242 13.8090 13.8090 14.8456 14.8456 16.4287 16.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2225 PWs) bands (ev): -36.4159 -36.4159 -15.4661 -15.4661 -14.9716 -14.9716 -14.9607 -14.9607 4.7290 4.7290 8.1852 8.1852 9.4602 9.4602 9.5810 9.5810 9.7232 9.7232 9.7355 9.7355 9.7601 9.7601 10.6202 10.6202 10.6788 10.6788 10.9392 10.9392 11.3749 11.3749 11.6165 11.6165 11.6512 11.6512 12.5106 12.5106 12.9407 12.9407 14.7227 14.7227 16.4496 16.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2237 PWs) bands (ev): -36.4152 -36.4152 -15.4701 -15.4701 -14.9773 -14.9773 -14.9636 -14.9636 5.5215 5.5215 7.8778 7.8778 8.9049 8.9049 9.6783 9.6783 9.7227 9.7227 9.9011 9.9011 10.0106 10.0106 10.4737 10.4737 10.5445 10.5445 10.8135 10.8135 10.9698 10.9698 11.1506 11.1506 12.0765 12.0765 12.3891 12.3891 13.0451 13.0451 14.7778 14.7778 15.5871 15.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2036 0.2036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2235 PWs) bands (ev): -36.4148 -36.4148 -15.4720 -15.4720 -14.9792 -14.9792 -14.9660 -14.9660 6.2803 6.2803 7.6144 7.6144 8.3940 8.3940 9.6373 9.6373 9.6879 9.6879 9.9400 9.9400 10.2430 10.2430 10.3817 10.3817 10.4644 10.4644 10.6362 10.6362 10.6680 10.6680 10.8454 10.8454 11.9992 11.9992 12.6023 12.6023 13.5939 13.5939 15.0791 15.0791 15.3381 15.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2243 PWs) bands (ev): -36.4151 -36.4151 -15.4705 -15.4705 -14.9775 -14.9775 -14.9645 -14.9645 5.8219 5.8219 8.0767 8.0767 8.4199 8.4199 9.3377 9.3377 9.6603 9.6603 10.0274 10.0274 10.2677 10.2677 10.3323 10.3323 10.3930 10.3930 10.5115 10.5115 10.6903 10.6903 11.0371 11.0371 11.7814 11.7814 13.0977 13.0977 14.3974 14.3974 14.5718 14.5718 15.3190 15.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2225 PWs) bands (ev): -36.4158 -36.4158 -15.4668 -15.4668 -14.9743 -14.9743 -14.9592 -14.9592 4.9683 4.9683 8.2872 8.2872 9.1100 9.1100 9.1731 9.1731 9.7241 9.7241 10.0274 10.0274 10.0715 10.0715 10.2556 10.2556 10.5107 10.5107 10.6359 10.6359 10.7525 10.7525 10.9909 10.9909 12.1503 12.1503 13.3802 13.3802 14.2605 14.2605 15.0065 15.0065 15.6469 15.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2231 PWs) bands (ev): -36.4155 -36.4155 -15.4685 -15.4685 -14.9792 -14.9792 -14.9574 -14.9574 5.5496 5.5496 7.3558 7.3558 9.1687 9.1687 9.2399 9.2399 10.0182 10.0182 10.0561 10.0561 10.1479 10.1479 10.2683 10.2683 10.3044 10.3044 10.5053 10.5053 10.5632 10.5632 10.6711 10.6711 12.9761 12.9761 13.0055 13.0055 15.1303 15.1303 15.1358 15.1358 15.3692 15.3692 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2225 PWs) bands (ev): -36.4155 -36.4155 -15.4684 -15.4684 -14.9770 -14.9770 -14.9599 -14.9599 5.3364 5.3364 7.8560 7.8560 8.9625 8.9625 9.3774 9.3774 9.8471 9.8471 9.9271 9.9271 10.0941 10.0941 10.4232 10.4232 10.5137 10.5137 10.5421 10.5421 10.6184 10.6184 10.8538 10.8538 12.6186 12.6186 12.8482 12.8482 14.1778 14.1778 15.0896 15.0896 15.5091 15.5091 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 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2237 PWs) bands (ev): -36.4152 -36.4152 -15.4701 -15.4701 -14.9773 -14.9773 -14.9636 -14.9636 5.5215 5.5215 7.8778 7.8778 8.9049 8.9049 9.6783 9.6783 9.7227 9.7227 9.9011 9.9011 10.0106 10.0106 10.4737 10.4737 10.5445 10.5445 10.8135 10.8135 10.9698 10.9698 11.1506 11.1506 12.0765 12.0765 12.3891 12.3891 13.0451 13.0451 14.7778 14.7778 15.5871 15.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2036 0.2036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2245 PWs) bands (ev): -36.4148 -36.4148 -15.4722 -15.4722 -14.9808 -14.9808 -14.9646 -14.9646 6.0134 6.0134 7.5485 7.5485 8.8444 8.8444 9.6254 9.6254 9.8215 9.8215 10.0476 10.0476 10.0721 10.0721 10.3774 10.3774 10.3994 10.3994 10.9807 10.9807 11.3685 11.3685 11.6268 11.6268 11.6314 11.6314 11.9565 11.9565 12.4969 12.4969 14.4977 14.4977 15.4622 15.4622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2225 PWs) bands (ev): -36.4146 -36.4146 -15.4730 -15.4730 -14.9810 -14.9810 -14.9663 -14.9663 6.3933 6.3933 7.4906 7.4906 8.5798 8.5798 9.5643 9.5643 9.8686 9.8686 10.0727 10.0727 10.2108 10.2108 10.3029 10.3029 10.3304 10.3304 10.9059 10.9059 10.9926 10.9926 11.1307 11.1307 11.8101 11.8101 12.0993 12.0993 12.9132 12.9132 14.7513 14.7513 15.2454 15.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2235 PWs) bands (ev): -36.4148 -36.4148 -15.4720 -15.4720 -14.9792 -14.9792 -14.9660 -14.9660 6.2803 6.2803 7.6144 7.6144 8.3940 8.3940 9.6373 9.6373 9.6879 9.6879 9.9400 9.9400 10.2430 10.2430 10.3817 10.3817 10.4644 10.4644 10.6362 10.6362 10.6680 10.6680 10.8454 10.8454 11.9992 11.9992 12.6023 12.6023 13.5939 13.5939 15.0791 15.0791 15.3381 15.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2247 PWs) bands (ev): -36.4152 -36.4152 -15.4701 -15.4701 -14.9798 -14.9798 -14.9607 -14.9607 5.9869 5.9869 7.1910 7.1910 8.9586 8.9586 9.3029 9.3029 9.8808 9.8808 10.0496 10.0496 10.1781 10.1781 10.3064 10.3064 10.4359 10.4359 10.4954 10.4954 10.5459 10.5459 10.7141 10.7141 12.5198 12.5198 12.9725 12.9725 14.7250 14.7250 15.0606 15.0606 15.2422 15.2422 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 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2229 PWs) bands (ev): -36.4164 -36.4164 -15.4632 -15.4632 -14.9680 -14.9680 -14.9579 -14.9579 4.3249 4.3249 8.5632 8.5632 9.3338 9.3338 9.3611 9.3611 9.6918 9.6918 9.7949 9.7949 9.9849 9.9849 10.6466 10.6466 10.6939 10.6939 10.8366 10.8366 10.9995 10.9995 11.1405 11.1405 12.2021 12.2021 12.9242 12.9242 13.8090 13.8090 14.8456 14.8456 16.4287 16.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2235 PWs) bands (ev): -36.4167 -36.4167 -15.4612 -15.4612 -14.9651 -14.9651 -14.9565 -14.9565 4.0692 4.0692 8.8854 8.8854 9.0392 9.0392 9.4964 9.4964 9.5240 9.5240 9.7810 9.7810 10.3944 10.3944 10.4876 10.4876 10.6726 10.6726 10.8289 10.8289 10.8835 10.8835 11.6228 11.6228 11.7411 11.7411 13.2610 13.2610 14.1429 14.1429 14.8407 14.8407 16.5807 16.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2233 PWs) bands (ev): -36.4156 -36.4156 -15.4675 -15.4675 -14.9739 -14.9739 -14.9614 -14.9614 5.0378 5.0378 8.2392 8.2392 9.1175 9.1175 9.3663 9.3663 9.6557 9.6557 9.9579 9.9579 9.9937 9.9937 10.4835 10.4835 10.5267 10.5267 10.6383 10.6383 10.8822 10.8822 11.3141 11.3141 11.7412 11.7412 13.1520 13.1520 13.5710 13.5710 14.9160 14.9160 15.7118 15.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2235 PWs) bands (ev): -36.4150 -36.4150 -15.4710 -15.4710 -14.9783 -14.9783 -14.9646 -14.9646 5.9789 5.9789 7.7133 7.7133 8.5755 8.5755 9.4868 9.4868 9.7171 9.7171 10.0568 10.0568 10.1383 10.1383 10.3508 10.3508 10.4484 10.4484 10.5489 10.5489 10.6921 10.6921 10.9228 10.9228 12.0648 12.0648 12.6082 12.6082 14.2108 14.2108 14.8418 14.8418 15.2016 15.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2225 PWs) bands (ev): -36.4155 -36.4155 -15.4684 -15.4684 -14.9770 -14.9770 -14.9599 -14.9599 5.3364 5.3364 7.8560 7.8560 8.9625 8.9625 9.3774 9.3774 9.8471 9.8471 9.9271 9.9271 10.0941 10.0941 10.4232 10.4232 10.5137 10.5137 10.5421 10.5421 10.6184 10.6184 10.8538 10.8538 12.6186 12.6186 12.8482 12.8482 14.1778 14.1778 15.0896 15.0896 15.5091 15.5091 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 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2225 PWs) bands (ev): -36.4158 -36.4158 -15.4668 -15.4668 -14.9743 -14.9743 -14.9592 -14.9592 4.9683 4.9683 8.2872 8.2872 9.1100 9.1100 9.1731 9.1731 9.7241 9.7241 10.0274 10.0274 10.0715 10.0715 10.2556 10.2556 10.5107 10.5107 10.6359 10.6359 10.7525 10.7525 10.9909 10.9909 12.1503 12.1503 13.3802 13.3802 14.2605 14.2605 15.0065 15.0065 15.6469 15.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2233 PWs) bands (ev): -36.4156 -36.4156 -15.4675 -15.4675 -14.9739 -14.9739 -14.9614 -14.9614 5.0378 5.0378 8.2392 8.2392 9.1175 9.1175 9.3663 9.3663 9.6557 9.6557 9.9579 9.9579 9.9937 9.9937 10.4835 10.4835 10.5267 10.5267 10.6383 10.6383 10.8822 10.8822 11.3141 11.3141 11.7412 11.7412 13.1520 13.1520 13.5710 13.5710 14.9160 14.9160 15.7118 15.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2237 PWs) bands (ev): -36.4152 -36.4152 -15.4701 -15.4701 -14.9773 -14.9773 -14.9636 -14.9636 5.5215 5.5215 7.8778 7.8778 8.9049 8.9049 9.6783 9.6783 9.7227 9.7227 9.9011 9.9011 10.0106 10.0106 10.4737 10.4737 10.5445 10.5445 10.8135 10.8135 10.9698 10.9698 11.1506 11.1506 12.0765 12.0765 12.3891 12.3891 13.0451 13.0451 14.7778 14.7778 15.5871 15.5871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2036 0.2036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2227 PWs) bands (ev): -36.4147 -36.4147 -15.4723 -15.4723 -14.9793 -14.9793 -14.9667 -14.9667 6.1981 6.1981 7.6948 7.6948 8.5342 8.5342 9.6266 9.6266 9.8114 9.8114 10.0019 10.0019 10.1502 10.1502 10.3646 10.3646 10.4174 10.4174 10.6604 10.6604 10.8660 10.8660 11.2395 11.2395 11.7717 11.7717 11.9990 11.9990 13.4954 13.4954 14.8442 14.8442 15.0925 15.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2225 PWs) bands (ev): -36.4147 -36.4147 -15.4726 -15.4726 -14.9784 -14.9784 -14.9685 -14.9685 6.4523 6.4523 7.9172 7.9172 8.0702 8.0702 9.6055 9.6055 9.7747 9.7747 9.9844 9.9844 10.1685 10.1685 10.3702 10.3702 10.4547 10.4547 10.5563 10.5563 10.7097 10.7097 10.9750 10.9750 11.8017 11.8017 12.0965 12.0965 14.0740 14.0740 14.7150 14.7150 15.1753 15.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2235 PWs) bands (ev): -36.4150 -36.4150 -15.4710 -15.4710 -14.9783 -14.9783 -14.9646 -14.9646 5.9789 5.9789 7.7133 7.7133 8.5755 8.5755 9.4868 9.4868 9.7171 9.7171 10.0568 10.0568 10.1383 10.1383 10.3508 10.3508 10.4484 10.4484 10.5489 10.5489 10.6921 10.6921 10.9228 10.9228 12.0648 12.0648 12.6082 12.6082 14.2108 14.2108 14.8418 14.8418 15.2016 15.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2247 PWs) bands (ev): -36.4152 -36.4152 -15.4701 -15.4701 -14.9798 -14.9798 -14.9607 -14.9607 5.9869 5.9869 7.1910 7.1910 8.9586 8.9586 9.3029 9.3029 9.8808 9.8808 10.0496 10.0496 10.1781 10.1781 10.3064 10.3064 10.4359 10.4359 10.4954 10.4954 10.5459 10.5459 10.7141 10.7141 12.5198 12.5198 12.9725 12.9725 14.7250 14.7250 15.0606 15.0606 15.2422 15.2422 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 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2235 PWs) bands (ev): -36.4150 -36.4150 -15.4710 -15.4710 -14.9783 -14.9783 -14.9646 -14.9646 5.9789 5.9789 7.7132 7.7132 8.5755 8.5755 9.4868 9.4868 9.7171 9.7171 10.0568 10.0568 10.1383 10.1383 10.3508 10.3508 10.4484 10.4484 10.5489 10.5489 10.6921 10.6921 10.9228 10.9228 12.0648 12.0648 12.6082 12.6082 14.2108 14.2108 14.8418 14.8418 15.2016 15.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2227 PWs) bands (ev): -36.4147 -36.4147 -15.4723 -15.4723 -14.9793 -14.9793 -14.9667 -14.9667 6.1981 6.1981 7.6948 7.6948 8.5342 8.5342 9.6266 9.6266 9.8114 9.8114 10.0019 10.0019 10.1502 10.1502 10.3646 10.3646 10.4174 10.4174 10.6604 10.6604 10.8660 10.8660 11.2395 11.2395 11.7717 11.7717 11.9990 11.9990 13.4954 13.4954 14.8442 14.8442 15.0925 15.0925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2225 PWs) bands (ev): -36.4146 -36.4146 -15.4730 -15.4730 -14.9810 -14.9810 -14.9663 -14.9663 6.3933 6.3933 7.4906 7.4906 8.5798 8.5798 9.5643 9.5643 9.8686 9.8686 10.0727 10.0727 10.2108 10.2108 10.3029 10.3029 10.3304 10.3304 10.9059 10.9059 10.9926 10.9926 11.1307 11.1307 11.8101 11.8101 12.0993 12.0993 12.9132 12.9132 14.7513 14.7513 15.2454 15.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2235 PWs) bands (ev): -36.4148 -36.4148 -15.4720 -15.4720 -14.9792 -14.9792 -14.9660 -14.9660 6.2803 6.2803 7.6144 7.6144 8.3940 8.3940 9.6373 9.6373 9.6879 9.6879 9.9400 9.9400 10.2430 10.2430 10.3817 10.3817 10.4644 10.4644 10.6362 10.6362 10.6680 10.6680 10.8454 10.8454 11.9992 11.9992 12.6023 12.6023 13.5939 13.5939 15.0791 15.0791 15.3381 15.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2235 PWs) bands (ev): -36.4150 -36.4150 -15.4710 -15.4710 -14.9783 -14.9783 -14.9646 -14.9646 5.9789 5.9789 7.7133 7.7133 8.5755 8.5755 9.4868 9.4868 9.7171 9.7171 10.0568 10.0568 10.1383 10.1383 10.3508 10.3508 10.4484 10.4484 10.5489 10.5489 10.6921 10.6921 10.9228 10.9228 12.0648 12.0648 12.6082 12.6082 14.2108 14.2108 14.8418 14.8418 15.2016 15.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2243 PWs) bands (ev): -36.4151 -36.4151 -15.4705 -15.4705 -14.9775 -14.9775 -14.9645 -14.9645 5.8219 5.8219 8.0767 8.0767 8.4199 8.4199 9.3377 9.3377 9.6603 9.6603 10.0274 10.0274 10.2677 10.2677 10.3323 10.3323 10.3930 10.3930 10.5115 10.5115 10.6903 10.6903 11.0371 11.0371 11.7814 11.7814 13.0977 13.0977 14.3974 14.3974 14.5718 14.5718 15.3190 15.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2225 PWs) bands (ev): -36.4147 -36.4147 -15.4726 -15.4726 -14.9784 -14.9784 -14.9685 -14.9685 6.4523 6.4523 7.9172 7.9172 8.0702 8.0702 9.6055 9.6055 9.7747 9.7747 9.9844 9.9844 10.1685 10.1685 10.3702 10.3702 10.4547 10.4547 10.5563 10.5563 10.7097 10.7097 10.9750 10.9750 11.8017 11.8017 12.0965 12.0965 14.0740 14.0740 14.7150 14.7150 15.1753 15.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3706 ev ! total energy = -304.23965929 Ry Harris-Foulkes estimate = -304.23965930 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.93186329 Ry hartree contribution = 71.47169032 Ry xc contribution = -103.83371706 Ry ewald contribution = -198.94569519 Ry smearing contrib. (-TS) = -0.00007408 Ry convergence has been achieved in 13 iterations Writing output data file ScAlNi2.save init_run : 1.55s CPU 1.63s WALL ( 1 calls) electrons : 47.80s CPU 48.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.28s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.16s CPU 40.19s WALL ( 13 calls) sum_band : 7.49s CPU 7.57s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.05s WALL ( 14 calls) newd : 1.10s CPU 1.11s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 1188 calls) cegterg : 37.63s CPU 38.44s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.49s CPU 2.32s WALL ( 572 calls) addusdens : 0.67s CPU 0.66s WALL ( 13 calls) Called by *egterg: h_psi : 24.06s CPU 24.78s WALL ( 2597 calls) s_psi : 1.62s CPU 1.55s WALL ( 2597 calls) g_psi : 0.03s CPU 0.04s WALL ( 1981 calls) cdiaghg : 10.66s CPU 10.62s WALL ( 2553 calls) cegterg:over : 0.82s CPU 0.83s WALL ( 1981 calls) cegterg:upda : 0.62s CPU 0.60s WALL ( 1981 calls) cegterg:last : 0.28s CPU 0.33s WALL ( 656 calls) cdiaghg:chol : 0.52s CPU 0.60s WALL ( 2553 calls) cdiaghg:inve : 0.23s CPU 0.28s WALL ( 2553 calls) cdiaghg:para : 0.55s CPU 0.64s WALL ( 5106 calls) Called by h_psi: h_psi:vloc : 20.81s CPU 21.56s WALL ( 2597 calls) h_psi:vnl : 3.24s CPU 3.19s WALL ( 2597 calls) add_vuspsi : 1.82s CPU 1.77s WALL ( 2597 calls) General routines calbec : 1.81s CPU 1.83s WALL ( 3169 calls) fft : 0.10s CPU 0.12s WALL ( 418 calls) ffts : 0.03s CPU 0.02s WALL ( 108 calls) fftw : 22.65s CPU 23.62s WALL ( 324932 calls) interpolate : 0.05s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 8.36s CPU 8.69s WALL ( 325458 calls) PWSCF : 53.09s CPU 56.17s WALL This run was terminated on: 19:31:31 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=