Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:29:46 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Cu.rel-pbe-dn-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 29 23 7 650 429 73 Max 30 24 8 655 440 76 Sum 1069 835 253 23505 15665 2685 bravais-lattice index = 14 lattice parameter (alat) = 7.9239 a.u. unit-cell volume = 351.8039 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.923892 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Fe 8.00 55.84500 Fe( 1.00) Sn 14.00 118.71000 Sn( 1.00) Cu 11.00 63.54600 Cu( 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: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15665 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 124, 52) NL pseudopotentials 0.13 Mb ( 62, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 655) G-vector shells 0.00 Mb ( 235) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 124, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 43.99791, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 32.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 7.3 secs total energy = -468.55848505 Ry Harris-Foulkes estimate = -469.58382355 Ry estimated scf accuracy < 1.17790812 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 4.6 total cpu time spent up to now is 12.1 secs total energy = -467.81513341 Ry Harris-Foulkes estimate = -473.62693110 Ry estimated scf accuracy < 27.38100318 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.9 total cpu time spent up to now is 16.4 secs total energy = -469.47924753 Ry Harris-Foulkes estimate = -469.58538313 Ry estimated scf accuracy < 0.46865127 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -469.48344332 Ry Harris-Foulkes estimate = -469.51709422 Ry estimated scf accuracy < 0.12764412 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.2 total cpu time spent up to now is 21.9 secs total energy = -469.50099274 Ry Harris-Foulkes estimate = -469.51512573 Ry estimated scf accuracy < 0.08768682 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 1.4 total cpu time spent up to now is 24.4 secs total energy = -469.50764716 Ry Harris-Foulkes estimate = -469.50762666 Ry estimated scf accuracy < 0.00027953 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 4.1 total cpu time spent up to now is 29.0 secs total energy = -469.50794263 Ry Harris-Foulkes estimate = -469.50796723 Ry estimated scf accuracy < 0.00038720 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 31.4 secs total energy = -469.50792233 Ry Harris-Foulkes estimate = -469.50794709 Ry estimated scf accuracy < 0.00014490 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -469.50793507 Ry Harris-Foulkes estimate = -469.50793567 Ry estimated scf accuracy < 0.00000188 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 3.1 total cpu time spent up to now is 37.5 secs total energy = -469.50793561 Ry Harris-Foulkes estimate = -469.50793606 Ry estimated scf accuracy < 0.00000275 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 40.1 secs total energy = -469.50793588 Ry Harris-Foulkes estimate = -469.50793583 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.4 total cpu time spent up to now is 44.2 secs total energy = -469.50793581 Ry Harris-Foulkes estimate = -469.50793590 Ry estimated scf accuracy < 0.00000030 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 47.9 secs total energy = -469.50793582 Ry Harris-Foulkes estimate = -469.50793583 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 50.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev): -7.1367 -7.1367 -7.1367 -7.1367 -6.1373 -6.1373 -6.0976 -6.0976 -6.0976 -6.0976 3.3362 3.3362 10.3281 10.3281 10.3350 10.3350 10.3350 10.3350 10.7813 10.7813 10.7813 10.7813 11.8705 11.8705 11.8705 11.8705 12.0221 12.0221 12.4274 12.4274 12.4274 12.4274 13.7377 13.7377 13.7377 13.7377 13.7740 13.7740 14.9563 14.9563 14.9563 14.9563 17.5836 17.5836 18.1273 18.1273 18.1273 18.1273 18.5967 18.5967 20.0592 20.1565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1988 PWs) bands (ev): -7.1360 -7.1360 -7.1348 -7.1348 -6.1353 -6.1353 -6.0978 -6.0978 -6.0945 -6.0945 3.5976 3.5976 10.1447 10.1447 10.3424 10.3424 10.3458 10.3458 10.8616 10.8616 10.8703 10.8703 11.8304 11.8304 11.8460 11.8460 11.9899 11.9899 12.2749 12.2749 12.2914 12.2914 13.0820 13.0820 13.8215 13.8215 13.8462 13.8462 14.8488 14.8488 14.8652 14.8652 16.5384 16.5384 17.7711 17.7711 18.0370 18.0370 18.5935 18.5935 19.9691 19.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3499 ( 1979 PWs) bands (ev): -7.1342 -7.1342 -7.1305 -7.1305 -6.1309 -6.1309 -6.0982 -6.0982 -6.0875 -6.0875 4.3489 4.3489 9.3918 9.3918 10.4034 10.4034 10.4096 10.4096 11.0428 11.0428 11.0670 11.0670 11.6919 11.6919 11.7060 11.7060 11.8329 11.8329 11.8982 11.8982 12.0202 12.0202 12.0685 12.0685 13.8944 13.8944 13.9190 13.9190 14.7815 14.7815 14.8145 14.8145 15.5954 15.5954 17.7342 17.7342 17.8135 17.8135 17.9524 17.9524 19.1576 19.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1973 PWs) bands (ev): -7.1328 -7.1328 -7.1272 -7.1272 -6.1275 -6.1275 -6.0984 -6.0984 -6.0819 -6.0819 5.3743 5.3743 8.0726 8.0726 10.4820 10.4820 10.5086 10.5086 11.2314 11.2314 11.2407 11.2407 11.4097 11.4097 11.5213 11.5213 11.5774 11.5774 11.6587 11.6587 11.8191 11.8191 11.9148 11.9148 13.8433 13.8433 13.8731 13.8731 14.8908 14.8908 14.9434 14.9434 15.0706 15.0706 17.3917 17.3917 17.9274 17.9274 18.0454 18.0454 18.3840 18.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1988 PWs) bands (ev): -7.1360 -7.1360 -7.1348 -7.1348 -6.1353 -6.1353 -6.0978 -6.0978 -6.0945 -6.0945 3.5976 3.5976 10.1447 10.1447 10.3424 10.3424 10.3458 10.3458 10.8616 10.8616 10.8703 10.8703 11.8304 11.8304 11.8460 11.8460 11.9899 11.9899 12.2749 12.2749 12.2914 12.2914 13.0820 13.0820 13.8215 13.8215 13.8462 13.8462 14.8488 14.8488 14.8652 14.8652 16.5384 16.5384 17.7711 17.7711 18.0370 18.0370 18.5935 18.5935 19.9691 19.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 1981 PWs) bands (ev): -7.1359 -7.1359 -7.1340 -7.1340 -6.1348 -6.1348 -6.0960 -6.0960 -6.0953 -6.0953 3.6839 3.6839 9.9756 9.9756 10.4382 10.4382 10.4447 10.4447 10.8390 10.8390 10.8956 10.8956 11.8117 11.8117 11.8243 11.8243 11.9495 11.9495 12.1262 12.1262 12.4217 12.4217 13.4396 13.4396 13.4784 13.4784 13.7513 13.7513 14.6565 14.6565 14.9056 14.9056 16.7123 16.7123 17.1051 17.1051 17.2709 17.2709 19.0004 19.0004 19.3451 19.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 ( 1973 PWs) bands (ev): -7.1345 -7.1345 -7.1309 -7.1309 -6.1314 -6.1314 -6.0965 -6.0965 -6.0899 -6.0899 4.2705 4.2705 9.5619 9.5619 10.4341 10.4341 10.5461 10.5461 10.9597 10.9597 11.0227 11.0227 11.5497 11.5497 11.7438 11.7438 11.8299 11.8299 11.9900 11.9900 12.2135 12.2135 12.5199 12.5199 13.4171 13.4171 13.9637 13.9637 14.4618 14.4618 14.8477 14.8477 15.8773 15.8773 16.6656 16.6656 16.7132 16.7132 18.4283 18.4283 19.6407 19.6407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4666 ( 1977 PWs) bands (ev): -7.1326 -7.1326 -7.1278 -7.1278 -6.1276 -6.1276 -6.0969 -6.0969 -6.0843 -6.0843 5.2311 5.2311 8.6185 8.6185 10.2593 10.2593 10.6219 10.6219 11.0832 11.0832 11.1680 11.1680 11.3602 11.3602 11.5951 11.5951 11.7078 11.7078 11.7351 11.7351 11.8720 11.8720 12.0404 12.0404 13.5914 13.5914 13.7491 13.7491 14.6646 14.6646 14.8986 14.8986 15.1558 15.1558 16.3453 16.3453 16.4631 16.4631 17.9009 17.9009 19.9871 19.9871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1976 PWs) bands (ev): -7.1319 -7.1319 -7.1269 -7.1269 -6.1262 -6.1262 -6.0970 -6.0970 -6.0826 -6.0826 5.7544 5.7544 8.0193 8.0193 10.2232 10.2232 10.5725 10.5725 11.0524 11.0524 11.3088 11.3088 11.3930 11.3930 11.4903 11.4903 11.6192 11.6192 11.6709 11.6709 11.8067 11.8067 11.9474 11.9474 13.4680 13.4680 13.8201 13.8201 14.8270 14.8270 14.9126 14.9126 14.9838 14.9838 16.1278 16.1278 16.7134 16.7134 17.6936 17.6936 19.9469 19.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1976 PWs) bands (ev): -7.1329 -7.1329 -7.1288 -7.1288 -6.1284 -6.1284 -6.0971 -6.0971 -6.0858 -6.0858 4.8877 4.8877 9.0474 9.0474 10.3396 10.3396 10.4210 10.4210 11.0016 11.0016 11.2181 11.2181 11.4611 11.4611 11.5701 11.5701 11.6579 11.6579 11.8106 11.8106 11.9031 11.9031 12.2301 12.2301 13.2180 13.2180 14.1395 14.1395 14.6737 14.6737 14.8990 14.8990 15.3602 15.3602 16.1875 16.1875 17.4299 17.4299 17.8559 17.8559 19.9249 19.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1457 0.1457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1965 PWs) bands (ev): -7.1348 -7.1348 -7.1323 -7.1323 -6.1325 -6.1325 -6.0973 -6.0973 -6.0911 -6.0911 4.0226 4.0226 9.8205 9.8205 10.3243 10.3243 10.4735 10.4735 10.8998 10.8998 11.0171 11.0171 11.7438 11.7438 11.7774 11.7774 11.9142 11.9142 12.0097 12.0097 12.0707 12.0707 12.9476 12.9476 13.0514 13.0514 14.2443 14.2443 14.5896 14.5896 14.8739 14.8739 16.1271 16.1271 16.5879 16.5879 18.0761 18.0761 18.5169 18.5169 19.7844 19.7844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1979 PWs) bands (ev): -7.1342 -7.1342 -7.1305 -7.1305 -6.1309 -6.1309 -6.0982 -6.0982 -6.0875 -6.0875 4.3489 4.3489 9.3918 9.3918 10.4034 10.4034 10.4096 10.4096 11.0428 11.0428 11.0670 11.0670 11.6919 11.6919 11.7060 11.7060 11.8329 11.8329 11.8982 11.8982 12.0202 12.0202 12.0685 12.0685 13.8944 13.8944 13.9190 13.9190 14.7815 14.7815 14.8145 14.8145 15.5954 15.5954 17.7342 17.7342 17.8135 17.8135 17.9524 17.9524 19.1576 19.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1973 PWs) bands (ev): -7.1345 -7.1345 -7.1309 -7.1309 -6.1314 -6.1314 -6.0965 -6.0965 -6.0899 -6.0899 4.2705 4.2705 9.5619 9.5619 10.4341 10.4341 10.5461 10.5461 10.9597 10.9597 11.0227 11.0227 11.5497 11.5497 11.7438 11.7438 11.8299 11.8299 11.9900 11.9900 12.2135 12.2135 12.5199 12.5199 13.4171 13.4171 13.9637 13.9637 14.4618 14.4618 14.8477 14.8477 15.8773 15.8773 16.6656 16.6656 16.7132 16.7132 18.4283 18.4283 19.6407 19.6407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2333 ( 1980 PWs) bands (ev): -7.1343 -7.1343 -7.1289 -7.1289 -6.1304 -6.1304 -6.0942 -6.0942 -6.0891 -6.0891 4.6724 4.6724 9.2361 9.2361 10.7455 10.7455 10.7560 10.7560 10.9599 10.9599 10.9745 10.9745 11.2254 11.2254 11.7003 11.7003 11.7846 11.7846 12.0480 12.0480 12.4102 12.4102 12.8837 12.8837 12.9476 12.9476 13.7094 13.7094 13.7501 13.7501 14.7827 14.7827 15.8447 15.8447 15.9180 15.9180 15.9477 15.9477 17.5135 17.5135 18.5779 18.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 1983 PWs) bands (ev): -7.1328 -7.1328 -7.1271 -7.1271 -6.1280 -6.1280 -6.0943 -6.0943 -6.0855 -6.0855 5.4610 5.4610 8.8017 8.8017 10.3827 10.3827 10.8698 10.8698 10.9029 10.9029 11.1007 11.1007 11.2297 11.2297 11.6101 11.6101 11.7137 11.7137 11.9429 11.9429 12.0841 12.0841 12.2376 12.2376 13.0661 13.0661 13.2865 13.2865 14.0447 14.0447 14.7944 14.7944 15.2112 15.2112 15.5032 15.5032 15.6106 15.6106 17.6552 17.6552 19.1399 19.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1974 PWs) bands (ev): -7.1310 -7.1310 -7.1268 -7.1268 -6.1255 -6.1255 -6.0941 -6.0941 -6.0848 -6.0848 6.1468 6.1468 8.5204 8.5204 9.5831 9.5831 10.7901 10.7901 10.8380 10.8380 11.2091 11.2091 11.4117 11.4117 11.5867 11.5867 11.6678 11.6678 11.7470 11.7470 11.8425 11.8425 11.9701 11.9701 12.9633 12.9633 13.4735 13.4735 14.3595 14.3595 14.9090 14.9090 15.0258 15.0258 15.3657 15.3657 15.5170 15.5170 17.7314 17.7314 21.2163 21.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1021 0.1021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1971 PWs) bands (ev): -7.1310 -7.1310 -7.1277 -7.1277 -6.1256 -6.1256 -6.0950 -6.0950 -6.0854 -6.0854 5.7189 5.7189 8.9323 8.9323 9.5099 9.5099 10.5967 10.5967 10.8717 10.8717 11.3226 11.3226 11.3988 11.3988 11.5109 11.5109 11.6108 11.6108 11.7327 11.7327 11.8529 11.8529 12.1734 12.1734 12.8117 12.8117 13.8938 13.8938 14.7679 14.7679 14.7847 14.7847 15.1309 15.1309 15.3341 15.3341 16.2609 16.2609 17.7473 17.7473 21.7237 21.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5372 0.5372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1976 PWs) bands (ev): -7.1329 -7.1329 -7.1288 -7.1288 -6.1284 -6.1284 -6.0971 -6.0971 -6.0858 -6.0858 4.8877 4.8877 9.0474 9.0474 10.3396 10.3396 10.4210 10.4210 11.0016 11.0016 11.2181 11.2181 11.4611 11.4611 11.5701 11.5701 11.6579 11.6579 11.8106 11.8106 11.9031 11.9031 12.2301 12.2301 13.2180 13.2180 14.1395 14.1395 14.6737 14.6737 14.8990 14.8990 15.3602 15.3602 16.1875 16.1875 17.4299 17.4299 17.8559 17.8559 19.9249 19.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1457 0.1457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1973 PWs) bands (ev): -7.1328 -7.1328 -7.1272 -7.1272 -6.1275 -6.1275 -6.0984 -6.0984 -6.0819 -6.0819 5.3743 5.3743 8.0726 8.0726 10.4820 10.4820 10.5086 10.5086 11.2314 11.2314 11.2407 11.2407 11.4097 11.4097 11.5213 11.5213 11.5774 11.5774 11.6587 11.6587 11.8191 11.8191 11.9148 11.9148 13.8433 13.8433 13.8731 13.8731 14.8908 14.8908 14.9434 14.9434 15.0706 15.0706 17.3917 17.3917 17.9274 17.9274 18.0454 18.0454 18.3840 18.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1977 PWs) bands (ev): -7.1326 -7.1326 -7.1278 -7.1278 -6.1276 -6.1276 -6.0969 -6.0969 -6.0843 -6.0843 5.2311 5.2311 8.6185 8.6185 10.2593 10.2593 10.6219 10.6219 11.0832 11.0832 11.1680 11.1680 11.3602 11.3602 11.5951 11.5951 11.7078 11.7078 11.7351 11.7351 11.8720 11.8720 12.0404 12.0404 13.5914 13.5914 13.7491 13.7491 14.6646 14.6646 14.8986 14.8986 15.1558 15.1558 16.3453 16.3453 16.4631 16.4631 17.9009 17.9009 19.9871 19.9871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1983 PWs) bands (ev): -7.1328 -7.1328 -7.1271 -7.1271 -6.1280 -6.1280 -6.0943 -6.0943 -6.0855 -6.0855 5.4610 5.4610 8.8017 8.8017 10.3827 10.3827 10.8698 10.8698 10.9029 10.9029 11.1007 11.1007 11.2297 11.2297 11.6101 11.6101 11.7137 11.7137 11.9429 11.9429 12.0841 12.0841 12.2376 12.2376 13.0661 13.0661 13.2865 13.2865 14.0447 14.0447 14.7944 14.7944 15.2112 15.2112 15.5032 15.5032 15.6106 15.6106 17.6552 17.6552 19.1399 19.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1992 PWs) bands (ev): -7.1331 -7.1331 -7.1258 -7.1258 -6.1281 -6.1281 -6.0944 -6.0944 -6.0830 -6.0830 5.9927 5.9927 8.3660 8.3660 10.6563 10.6563 10.7132 10.7132 11.0806 11.0806 11.1337 11.1337 11.2411 11.2411 11.5865 11.5865 11.6037 11.6037 12.0569 12.0569 12.3735 12.3735 12.4249 12.4249 12.5082 12.5082 12.8898 12.8898 13.6602 13.6602 14.6724 14.6724 15.0859 15.0859 15.1479 15.1479 15.3803 15.3803 17.1048 17.1048 18.4540 18.4540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0375 0.0375 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1976 PWs) bands (ev): -7.1321 -7.1321 -7.1258 -7.1258 -6.1269 -6.1269 -6.0939 -6.0939 -6.0833 -6.0833 6.3592 6.3592 8.2826 8.2826 10.1330 10.1330 10.6106 10.6106 11.1061 11.1061 11.1836 11.1836 11.4158 11.4158 11.5634 11.5634 11.5923 11.5923 11.9580 11.9580 11.9709 11.9709 12.0369 12.0369 12.7915 12.7915 12.9378 12.9378 13.9329 13.9329 14.8271 14.8271 14.9744 14.9744 15.0378 15.0378 15.2942 15.2942 17.5190 17.5190 19.0124 19.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9561 0.9561 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1974 PWs) bands (ev): -7.1310 -7.1310 -7.1268 -7.1268 -6.1255 -6.1255 -6.0941 -6.0941 -6.0848 -6.0848 6.1468 6.1468 8.5204 8.5204 9.5831 9.5831 10.7901 10.7901 10.8380 10.8380 11.2091 11.2091 11.4117 11.4117 11.5867 11.5867 11.6678 11.6678 11.7470 11.7470 11.8425 11.8425 11.9701 11.9701 12.9633 12.9633 13.4735 13.4735 14.3595 14.3595 14.9090 14.9090 15.0258 15.0258 15.3657 15.3657 15.5170 15.5170 17.7314 17.7314 21.2163 21.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1021 0.1021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1976 PWs) bands (ev): -7.1319 -7.1319 -7.1269 -7.1269 -6.1262 -6.1262 -6.0970 -6.0970 -6.0826 -6.0826 5.7544 5.7544 8.0193 8.0193 10.2232 10.2232 10.5725 10.5725 11.0524 11.0524 11.3088 11.3088 11.3930 11.3930 11.4903 11.4903 11.6192 11.6192 11.6709 11.6709 11.8067 11.8067 11.9474 11.9474 13.4680 13.4680 13.8201 13.8201 14.8270 14.8270 14.9126 14.9126 14.9838 14.9838 16.1278 16.1278 16.7134 16.7134 17.6936 17.6936 19.9469 19.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1973 PWs) bands (ev): -7.1345 -7.1345 -7.1309 -7.1309 -6.1314 -6.1314 -6.0965 -6.0965 -6.0899 -6.0899 4.2705 4.2705 9.5619 9.5619 10.4341 10.4341 10.5461 10.5461 10.9597 10.9597 11.0227 11.0227 11.5497 11.5497 11.7438 11.7438 11.8299 11.8299 11.9900 11.9900 12.2135 12.2135 12.5199 12.5199 13.4171 13.4171 13.9637 13.9637 14.4618 14.4618 14.8477 14.8477 15.8773 15.8773 16.6656 16.6656 16.7132 16.7132 18.4283 18.4283 19.6407 19.6407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1965 PWs) bands (ev): -7.1348 -7.1348 -7.1323 -7.1323 -6.1325 -6.1325 -6.0973 -6.0973 -6.0911 -6.0911 4.0226 4.0226 9.8205 9.8205 10.3243 10.3243 10.4735 10.4735 10.8998 10.8998 11.0171 11.0171 11.7438 11.7438 11.7774 11.7774 11.9142 11.9142 12.0097 12.0097 12.0707 12.0707 12.9476 12.9476 13.0514 13.0514 14.2443 14.2443 14.5896 14.5896 14.8739 14.8739 16.1271 16.1271 16.5879 16.5879 18.0761 18.0761 18.5169 18.5169 19.7844 19.7844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3499 ( 1975 PWs) bands (ev): -7.1329 -7.1329 -7.1286 -7.1286 -6.1285 -6.1285 -6.0954 -6.0954 -6.0870 -6.0870 4.9691 4.9691 9.1693 9.1693 10.3538 10.3538 10.5559 10.5559 10.9524 10.9524 11.1504 11.1504 11.3365 11.3365 11.6233 11.6233 11.7433 11.7433 11.8183 11.8183 12.0126 12.0126 12.5134 12.5134 12.8241 12.8241 13.9739 13.9739 14.3672 14.3672 14.8604 14.8604 15.4882 15.4882 15.7062 15.7062 16.1170 16.1170 18.8999 18.8999 19.5430 19.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1978 PWs) bands (ev): -7.1311 -7.1311 -7.1272 -7.1272 -6.1258 -6.1258 -6.0947 -6.0947 -6.0850 -6.0850 5.8559 5.8559 8.5797 8.5797 9.8028 9.8028 10.6665 10.6665 10.8956 10.8956 11.2595 11.2595 11.3621 11.3621 11.5553 11.5553 11.6299 11.6299 11.7371 11.7371 11.8758 11.8758 12.0539 12.0539 13.0487 13.0487 13.5074 13.5074 14.6551 14.6551 14.8594 14.8594 15.0012 15.0012 15.4670 15.4670 15.7275 15.7275 18.8331 18.8331 19.8242 19.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1977 PWs) bands (ev): -7.1326 -7.1326 -7.1278 -7.1278 -6.1276 -6.1276 -6.0969 -6.0969 -6.0843 -6.0843 5.2311 5.2311 8.6185 8.6185 10.2593 10.2593 10.6219 10.6219 11.0832 11.0832 11.1680 11.1680 11.3602 11.3602 11.5951 11.5951 11.7078 11.7078 11.7351 11.7351 11.8720 11.8720 12.0404 12.0404 13.5914 13.5914 13.7491 13.7491 14.6646 14.6646 14.8986 14.8986 15.1558 15.1558 16.3453 16.3453 16.4631 16.4631 17.9009 17.9009 19.9871 19.9871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1976 PWs) bands (ev): -7.1329 -7.1329 -7.1288 -7.1288 -6.1284 -6.1284 -6.0971 -6.0971 -6.0858 -6.0858 4.8877 4.8877 9.0474 9.0474 10.3396 10.3396 10.4210 10.4210 11.0016 11.0016 11.2181 11.2181 11.4611 11.4611 11.5701 11.5701 11.6579 11.6579 11.8106 11.8106 11.9031 11.9031 12.2301 12.2301 13.2180 13.2180 14.1395 14.1395 14.6737 14.6737 14.8990 14.8990 15.3602 15.3602 16.1875 16.1875 17.4299 17.4299 17.8559 17.8559 19.9249 19.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1457 0.1457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1975 PWs) bands (ev): -7.1329 -7.1329 -7.1286 -7.1286 -6.1285 -6.1285 -6.0954 -6.0954 -6.0870 -6.0870 4.9691 4.9691 9.1693 9.1693 10.3538 10.3538 10.5559 10.5559 10.9524 10.9524 11.1504 11.1504 11.3365 11.3365 11.6233 11.6233 11.7433 11.7433 11.8183 11.8183 12.0126 12.0126 12.5134 12.5134 12.8241 12.8241 13.9739 13.9739 14.3672 14.3672 14.8604 14.8604 15.4882 15.4882 15.7062 15.7062 16.1170 16.1170 18.8999 18.8999 19.5430 19.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 ( 1983 PWs) bands (ev): -7.1328 -7.1328 -7.1271 -7.1271 -6.1280 -6.1280 -6.0943 -6.0943 -6.0855 -6.0855 5.4610 5.4610 8.8017 8.8017 10.3827 10.3827 10.8698 10.8698 10.9029 10.9029 11.1007 11.1007 11.2297 11.2297 11.6101 11.6101 11.7137 11.7137 11.9429 11.9429 12.0841 12.0841 12.2376 12.2376 13.0661 13.0661 13.2865 13.2865 14.0447 14.0447 14.7944 14.7944 15.2112 15.2112 15.5032 15.5032 15.6106 15.6106 17.6552 17.6552 19.1399 19.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1981 PWs) bands (ev): -7.1316 -7.1316 -7.1265 -7.1265 -6.1264 -6.1264 -6.0933 -6.0933 -6.0849 -6.0849 6.1406 6.1406 8.5699 8.5699 9.9937 9.9937 10.5797 10.5797 11.0269 11.0269 11.1785 11.1785 11.3539 11.3539 11.5907 11.5907 11.6431 11.6431 11.7364 11.7364 12.0003 12.0003 12.1407 12.1407 12.7639 12.7639 12.9425 12.9425 14.2918 14.2918 14.8374 14.8374 14.9733 14.9733 15.1164 15.1164 15.3785 15.3785 18.4112 18.4112 19.3027 19.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1966 PWs) bands (ev): -7.1303 -7.1303 -7.1271 -7.1271 -6.1251 -6.1251 -6.0923 -6.0923 -6.0863 -6.0863 6.3526 6.3526 8.9144 8.9144 9.1859 9.1859 10.5514 10.5514 10.9667 10.9667 11.2381 11.2381 11.3516 11.3516 11.5753 11.5753 11.6497 11.6497 11.7037 11.7037 11.9185 11.9185 11.9634 11.9634 12.7969 12.7969 13.0340 13.0340 14.5662 14.5662 14.8265 14.8265 15.0271 15.0271 15.0769 15.0769 15.3043 15.3043 18.9351 18.9351 21.2329 21.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1978 PWs) bands (ev): -7.1311 -7.1311 -7.1272 -7.1272 -6.1258 -6.1258 -6.0947 -6.0947 -6.0850 -6.0850 5.8559 5.8559 8.5797 8.5797 9.8028 9.8028 10.6665 10.6665 10.8956 10.8956 11.2595 11.2595 11.3621 11.3621 11.5553 11.5553 11.6299 11.6299 11.7371 11.7371 11.8758 11.8758 12.0539 12.0539 13.0487 13.0487 13.5074 13.5074 14.6551 14.6551 14.8594 14.8594 15.0012 15.0012 15.4670 15.4670 15.7275 15.7275 18.8331 18.8331 19.8242 19.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1976 PWs) bands (ev): -7.1319 -7.1319 -7.1269 -7.1269 -6.1262 -6.1262 -6.0970 -6.0970 -6.0826 -6.0826 5.7544 5.7544 8.0193 8.0193 10.2232 10.2232 10.5725 10.5725 11.0524 11.0524 11.3088 11.3088 11.3930 11.3930 11.4903 11.4903 11.6192 11.6192 11.6709 11.6709 11.8067 11.8067 11.9474 11.9474 13.4680 13.4680 13.8201 13.8201 14.8270 14.8270 14.9126 14.9126 14.9838 14.9838 16.1278 16.1278 16.7134 16.7134 17.6936 17.6936 19.9469 19.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1978 PWs) bands (ev): -7.1311 -7.1311 -7.1272 -7.1272 -6.1258 -6.1258 -6.0947 -6.0947 -6.0850 -6.0850 5.8559 5.8559 8.5797 8.5797 9.8028 9.8028 10.6665 10.6665 10.8956 10.8956 11.2595 11.2595 11.3621 11.3621 11.5553 11.5553 11.6299 11.6299 11.7371 11.7371 11.8758 11.8758 12.0539 12.0539 13.0487 13.0487 13.5074 13.5074 14.6551 14.6551 14.8594 14.8594 15.0012 15.0012 15.4670 15.4670 15.7275 15.7275 18.8331 18.8331 19.8242 19.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1981 PWs) bands (ev): -7.1316 -7.1316 -7.1265 -7.1265 -6.1264 -6.1264 -6.0933 -6.0933 -6.0849 -6.0849 6.1406 6.1406 8.5699 8.5699 9.9937 9.9937 10.5797 10.5797 11.0269 11.0269 11.1785 11.1785 11.3539 11.3539 11.5907 11.5907 11.6431 11.6431 11.7364 11.7364 12.0003 12.0003 12.1407 12.1407 12.7639 12.7639 12.9425 12.9425 14.2918 14.2918 14.8374 14.8374 14.9733 14.9733 15.1164 15.1164 15.3785 15.3785 18.4112 18.4112 19.3027 19.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1976 PWs) bands (ev): -7.1321 -7.1321 -7.1258 -7.1258 -6.1269 -6.1269 -6.0939 -6.0939 -6.0833 -6.0833 6.3592 6.3592 8.2826 8.2826 10.1330 10.1330 10.6106 10.6106 11.1061 11.1061 11.1836 11.1836 11.4158 11.4158 11.5634 11.5634 11.5923 11.5923 11.9580 11.9580 11.9709 11.9709 12.0369 12.0369 12.7915 12.7915 12.9378 12.9378 13.9329 13.9329 14.8271 14.8271 14.9744 14.9744 15.0378 15.0378 15.2942 15.2942 17.5190 17.5190 19.0124 19.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9561 0.9561 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1974 PWs) bands (ev): -7.1310 -7.1310 -7.1268 -7.1268 -6.1255 -6.1255 -6.0941 -6.0941 -6.0848 -6.0848 6.1468 6.1468 8.5204 8.5204 9.5831 9.5831 10.7901 10.7901 10.8380 10.8380 11.2091 11.2091 11.4117 11.4117 11.5867 11.5867 11.6678 11.6678 11.7470 11.7470 11.8425 11.8425 11.9701 11.9701 12.9633 12.9633 13.4735 13.4735 14.3595 14.3595 14.9090 14.9090 15.0258 15.0258 15.3657 15.3657 15.5170 15.5170 17.7314 17.7314 21.2163 21.2163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1021 0.1021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1978 PWs) bands (ev): -7.1311 -7.1311 -7.1272 -7.1272 -6.1258 -6.1258 -6.0947 -6.0947 -6.0850 -6.0850 5.8559 5.8559 8.5797 8.5797 9.8028 9.8028 10.6665 10.6665 10.8956 10.8956 11.2595 11.2595 11.3621 11.3621 11.5553 11.5553 11.6299 11.6299 11.7371 11.7371 11.8758 11.8758 12.0539 12.0539 13.0487 13.0487 13.5074 13.5074 14.6551 14.6551 14.8594 14.8594 15.0012 15.0012 15.4670 15.4670 15.7275 15.7275 18.8331 18.8331 19.8242 19.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1971 PWs) bands (ev): -7.1310 -7.1310 -7.1277 -7.1277 -6.1256 -6.1256 -6.0950 -6.0950 -6.0854 -6.0854 5.7189 5.7189 8.9323 8.9323 9.5099 9.5099 10.5967 10.5967 10.8717 10.8717 11.3226 11.3226 11.3988 11.3988 11.5109 11.5109 11.6108 11.6108 11.7327 11.7327 11.8529 11.8529 12.1734 12.1734 12.8117 12.8117 13.8938 13.8938 14.7679 14.7679 14.7847 14.7847 15.1309 15.1309 15.3341 15.3341 16.2609 16.2609 17.7473 17.7473 21.7237 21.7237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5372 0.5372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1966 PWs) bands (ev): -7.1303 -7.1303 -7.1271 -7.1271 -6.1251 -6.1251 -6.0923 -6.0923 -6.0863 -6.0863 6.3526 6.3526 8.9144 8.9144 9.1859 9.1859 10.5514 10.5514 10.9667 10.9667 11.2381 11.2381 11.3516 11.3516 11.5753 11.5753 11.6497 11.6497 11.7037 11.7037 11.9185 11.9185 11.9634 11.9634 12.7969 12.7969 13.0340 13.0340 14.5662 14.5662 14.8265 14.8265 15.0271 15.0271 15.0769 15.0769 15.3043 15.3043 18.9351 18.9351 21.2329 21.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3361 ev ! total energy = -469.50793582 Ry Harris-Foulkes estimate = -469.50793583 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.35452359 Ry hartree contribution = 99.28644971 Ry xc contribution = -168.46226680 Ry ewald contribution = -319.97735764 Ry smearing contrib. (-TS) = -0.00023750 Ry convergence has been achieved in 14 iterations Writing output data file FeCu2Sn.save init_run : 1.22s CPU 1.39s WALL ( 1 calls) electrons : 43.15s CPU 45.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.08s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 35.64s CPU 38.06s WALL ( 14 calls) sum_band : 6.65s CPU 6.77s WALL ( 14 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.02s CPU 0.03s WALL ( 15 calls) newd : 0.82s CPU 0.83s WALL ( 15 calls) mix_rho : 0.03s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 1276 calls) cegterg : 34.21s CPU 35.04s WALL ( 616 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.56s WALL ( 616 calls) addusdens : 0.32s CPU 0.32s WALL ( 14 calls) Called by *egterg: h_psi : 18.64s CPU 19.23s WALL ( 2261 calls) s_psi : 1.89s CPU 1.84s WALL ( 2261 calls) g_psi : 0.04s CPU 0.04s WALL ( 1601 calls) cdiaghg : 11.60s CPU 11.97s WALL ( 2217 calls) cegterg:over : 0.99s CPU 0.94s WALL ( 1601 calls) cegterg:upda : 0.65s CPU 0.62s WALL ( 1601 calls) cegterg:last : 0.30s CPU 0.28s WALL ( 616 calls) cdiaghg:chol : 0.56s CPU 0.68s WALL ( 2217 calls) cdiaghg:inve : 0.41s CPU 0.41s WALL ( 2217 calls) cdiaghg:para : 0.70s CPU 0.69s WALL ( 4434 calls) Called by h_psi: h_psi:vloc : 15.16s CPU 15.55s WALL ( 2261 calls) h_psi:vnl : 3.45s CPU 3.64s WALL ( 2261 calls) add_vuspsi : 1.96s CPU 2.07s WALL ( 2261 calls) General routines calbec : 1.99s CPU 2.09s WALL ( 2877 calls) fft : 0.06s CPU 0.07s WALL ( 449 calls) ffts : 0.02s CPU 0.01s WALL ( 116 calls) fftw : 16.93s CPU 17.44s WALL ( 401616 calls) interpolate : 0.04s CPU 0.03s WALL ( 116 calls) Parallel routines fft_scatter : 8.72s CPU 8.94s WALL ( 402181 calls) PWSCF : 48.30s CPU 55.16s WALL This run was terminated on: 17:30:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=