Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:11:14 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 42 42 12 1098 1098 171 Max 43 43 13 1103 1103 175 Sum 1531 1531 439 39597 39597 6183 bravais-lattice index = 14 lattice parameter (alat) = 8.3288 a.u. unit-cell volume = 408.5337 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.328772 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) Co 17.00 58.93320 Co( 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: 39597 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 292, 62) NL pseudopotentials 0.26 Mb ( 146, 118) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1099) G-vector shells 0.00 Mb ( 324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 292, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.22 Mb ( 118, 2, 62) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 51.99616, renormalised to 52.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 38.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.09E-04, avg # of iterations = 1.3 total cpu time spent up to now is 14.8 secs total energy = -734.76402022 Ry Harris-Foulkes estimate = -735.07152926 Ry estimated scf accuracy < 0.42884606 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 2.3 total cpu time spent up to now is 21.5 secs total energy = -734.63090613 Ry Harris-Foulkes estimate = -734.95026979 Ry estimated scf accuracy < 0.70492099 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 3.2 total cpu time spent up to now is 28.0 secs total energy = -734.64751525 Ry Harris-Foulkes estimate = -735.06690587 Ry estimated scf accuracy < 2.32148814 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 3.0 total cpu time spent up to now is 34.0 secs total energy = -734.86869026 Ry Harris-Foulkes estimate = -734.87181126 Ry estimated scf accuracy < 0.00924284 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 3.8 total cpu time spent up to now is 41.1 secs total energy = -734.87091214 Ry Harris-Foulkes estimate = -734.87137725 Ry estimated scf accuracy < 0.00230917 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-06, avg # of iterations = 2.1 total cpu time spent up to now is 46.2 secs total energy = -734.87102923 Ry Harris-Foulkes estimate = -734.87108342 Ry estimated scf accuracy < 0.00021127 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 3.2 total cpu time spent up to now is 52.4 secs total energy = -734.87107146 Ry Harris-Foulkes estimate = -734.87108259 Ry estimated scf accuracy < 0.00006067 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.9 total cpu time spent up to now is 57.5 secs total energy = -734.87107525 Ry Harris-Foulkes estimate = -734.87107589 Ry estimated scf accuracy < 0.00000298 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 3.6 total cpu time spent up to now is 64.1 secs total energy = -734.87107596 Ry Harris-Foulkes estimate = -734.87107606 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-10, avg # of iterations = 2.1 total cpu time spent up to now is 69.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -75.9440 -75.9440 -75.9381 -75.9381 -41.6489 -41.6489 -41.6362 -41.6362 -39.9193 -39.9193 -39.9193 -39.9193 -39.9041 -39.9041 -39.9041 -39.9041 -6.3352 -6.3352 -6.3352 -6.3352 -5.3081 -5.3081 -5.3081 -5.3081 -5.3077 -5.3077 5.0898 5.0898 12.4469 12.4469 12.6307 12.6307 12.6307 12.6307 12.6324 12.6324 12.6324 12.6324 13.9251 13.9251 13.9251 13.9251 13.9660 13.9660 15.2103 15.2103 15.2103 15.2103 15.2881 15.2881 15.2881 15.2881 15.3461 15.3461 17.8863 17.8863 17.8863 17.8863 18.5099 18.5099 18.9616 18.9616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4924 PWs) bands (ev): -75.9415 -75.9415 -75.9388 -75.9388 -41.6483 -41.6483 -41.6362 -41.6362 -39.9187 -39.9187 -39.9184 -39.9184 -39.9045 -39.9045 -39.9044 -39.9044 -6.3340 -6.3340 -6.3336 -6.3336 -5.3071 -5.3071 -5.3064 -5.3064 -5.3052 -5.3052 5.3376 5.3376 12.1105 12.1105 12.2503 12.2503 12.2697 12.2697 13.0487 13.0487 13.0837 13.0837 13.7863 13.7863 13.8589 13.8589 13.8830 13.8830 14.7630 14.7630 14.8772 14.8772 14.8873 14.8873 15.6415 15.6415 15.6602 15.6602 17.4830 17.4830 17.5199 17.5199 18.2281 18.2281 19.4810 19.4810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3617 0.3617 0.1256 0.1256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4924 PWs) bands (ev): -75.9410 -75.9410 -75.9391 -75.9391 -41.6462 -41.6462 -41.6381 -41.6381 -39.9164 -39.9164 -39.9160 -39.9160 -39.9070 -39.9070 -39.9064 -39.9064 -6.3313 -6.3313 -6.3298 -6.3298 -5.3050 -5.3050 -5.3032 -5.3032 -5.2988 -5.2988 6.0242 6.0242 11.0515 11.0515 11.9034 11.9034 11.9942 11.9942 13.3702 13.3702 13.4157 13.4157 13.4225 13.4225 13.8074 13.8074 13.8441 13.8441 14.4936 14.4936 14.5837 14.5837 14.6029 14.6029 15.8800 15.8800 15.8865 15.8865 17.3958 17.3958 17.4150 17.4150 18.1447 18.1447 19.7249 19.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4925 PWs) bands (ev): -75.9401 -75.9401 -75.9398 -75.9398 -41.6436 -41.6436 -41.6406 -41.6406 -39.9132 -39.9132 -39.9131 -39.9131 -39.9100 -39.9100 -39.9094 -39.9094 -6.3291 -6.3291 -6.3268 -6.3268 -5.3033 -5.3033 -5.3005 -5.3005 -5.2935 -5.2935 6.8814 6.8814 9.7349 9.7349 11.7603 11.7603 11.8663 11.8663 13.4100 13.4100 13.4604 13.4604 13.5187 13.5187 13.9311 13.9311 13.9744 13.9744 14.3336 14.3336 14.3944 14.3944 14.4790 14.4790 15.9074 15.9074 15.9198 15.9198 17.7723 17.7723 17.8072 17.8072 17.9345 17.9345 18.4883 18.4883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4924 PWs) bands (ev): -75.9415 -75.9415 -75.9388 -75.9388 -41.6483 -41.6483 -41.6362 -41.6362 -39.9187 -39.9187 -39.9184 -39.9184 -39.9045 -39.9045 -39.9044 -39.9044 -6.3340 -6.3340 -6.3336 -6.3336 -5.3071 -5.3071 -5.3064 -5.3064 -5.3052 -5.3052 5.3376 5.3376 12.1105 12.1105 12.2503 12.2503 12.2697 12.2697 13.0487 13.0487 13.0837 13.0837 13.7863 13.7863 13.8589 13.8589 13.8830 13.8830 14.7630 14.7630 14.8772 14.8772 14.8873 14.8873 15.6415 15.6415 15.6602 15.6602 17.4830 17.4830 17.5199 17.5199 18.2281 18.2281 19.4810 19.4811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3617 0.3617 0.1256 0.1256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4925 PWs) bands (ev): -75.9419 -75.9419 -75.9385 -75.9385 -41.6480 -41.6480 -41.6366 -41.6366 -39.9195 -39.9195 -39.9170 -39.9170 -39.9058 -39.9058 -39.9037 -39.9037 -6.3347 -6.3347 -6.3323 -6.3323 -5.3083 -5.3083 -5.3048 -5.3048 -5.3046 -5.3046 5.4153 5.4153 11.5997 11.5997 12.5896 12.5896 12.7152 12.7152 12.7686 12.7686 13.1389 13.1389 13.4999 13.4999 13.9835 13.9835 14.0181 14.0181 14.7694 14.7694 14.8773 14.8773 14.9334 14.9334 15.2032 15.2032 15.7652 15.7652 16.9233 16.9233 17.7185 17.7185 18.6405 18.6405 19.3559 19.3559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2916 ( 4919 PWs) bands (ev): -75.9412 -75.9412 -75.9387 -75.9387 -41.6464 -41.6464 -41.6379 -41.6379 -39.9185 -39.9185 -39.9144 -39.9144 -39.9086 -39.9086 -39.9042 -39.9042 -6.3330 -6.3330 -6.3295 -6.3295 -5.3071 -5.3071 -5.3024 -5.3024 -5.2999 -5.2999 5.9389 5.9389 11.0162 11.0162 12.2176 12.2176 12.4121 12.4121 13.1642 13.1642 13.1978 13.1978 13.4637 13.4637 13.8541 13.8541 14.0210 14.0210 14.4769 14.4769 14.5652 14.5652 14.7189 14.7189 15.3898 15.3898 16.0441 16.0441 16.7071 16.7071 17.5288 17.5288 18.6355 18.6355 19.6645 19.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4921 PWs) bands (ev): -75.9407 -75.9407 -75.9389 -75.9389 -41.6441 -41.6441 -41.6401 -41.6401 -39.9163 -39.9163 -39.9118 -39.9118 -39.9111 -39.9111 -39.9063 -39.9063 -6.3302 -6.3302 -6.3274 -6.3274 -5.3043 -5.3043 -5.3004 -5.3004 -5.2955 -5.2955 6.7242 6.7242 10.1840 10.1840 11.6151 11.6151 12.1184 12.1184 13.2656 13.2656 13.3819 13.3819 13.5577 13.5577 13.9289 13.9289 14.0588 14.0588 14.2797 14.2797 14.3749 14.3749 14.6317 14.6317 15.6644 15.6644 15.9325 15.9325 17.0525 17.0525 17.6942 17.6942 18.2068 18.2068 18.9676 18.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 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 ( 4940 PWs) bands (ev): -75.9406 -75.9406 -75.9400 -75.9400 -41.6428 -41.6428 -41.6416 -41.6416 -39.9147 -39.9147 -39.9135 -39.9135 -39.9094 -39.9094 -39.9083 -39.9083 -6.3289 -6.3289 -6.3269 -6.3269 -5.3028 -5.3028 -5.3000 -5.3000 -5.2942 -5.2942 7.0974 7.0974 9.7408 9.7408 11.5621 11.5621 11.8997 11.8997 13.3264 13.3264 13.4129 13.4129 13.5721 13.5721 14.0393 14.0393 14.1339 14.1339 14.2389 14.2389 14.3129 14.3129 14.5022 14.5022 15.7047 15.7047 15.9341 15.9341 17.4274 17.4274 17.7330 17.7330 17.7781 17.7781 19.2246 19.2247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 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 ( 4932 PWs) bands (ev): -75.9410 -75.9410 -75.9392 -75.9392 -41.6450 -41.6450 -41.6394 -41.6394 -39.9168 -39.9168 -39.9127 -39.9127 -39.9103 -39.9103 -39.9060 -39.9060 -6.3306 -6.3306 -6.3280 -6.3280 -5.3037 -5.3037 -5.3020 -5.3020 -5.2965 -5.2965 6.4661 6.4661 10.5605 10.5605 11.7742 11.7742 11.9153 11.9153 13.2071 13.2071 13.4507 13.4507 13.4988 13.4988 13.8220 13.8220 14.1354 14.1354 14.2562 14.2562 14.4676 14.4676 14.5905 14.5905 15.4816 15.4816 16.2693 16.2693 17.1356 17.1356 17.6490 17.6490 18.4410 18.4410 19.1411 19.1412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4914 PWs) bands (ev): -75.9407 -75.9407 -75.9390 -75.9390 -41.6471 -41.6471 -41.6372 -41.6372 -39.9184 -39.9184 -39.9161 -39.9161 -39.9067 -39.9067 -39.9045 -39.9045 -6.3330 -6.3330 -6.3308 -6.3308 -5.3057 -5.3057 -5.3051 -5.3051 -5.3012 -5.3012 5.7267 5.7267 11.4925 11.4925 11.8937 11.8937 12.5398 12.5398 13.0094 13.0094 13.4229 13.4229 13.4521 13.4521 13.6576 13.6576 14.0448 14.0448 14.5701 14.5701 14.6550 14.6550 14.6959 14.6959 15.3283 15.3283 16.3139 16.3139 16.8982 16.8982 17.6049 17.6049 18.5829 18.5829 19.4916 19.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4924 PWs) bands (ev): -75.9410 -75.9410 -75.9391 -75.9391 -41.6462 -41.6462 -41.6381 -41.6381 -39.9164 -39.9164 -39.9160 -39.9160 -39.9070 -39.9070 -39.9064 -39.9064 -6.3313 -6.3313 -6.3298 -6.3298 -5.3050 -5.3050 -5.3032 -5.3032 -5.2988 -5.2988 6.0242 6.0242 11.0515 11.0515 11.9034 11.9034 11.9942 11.9942 13.3702 13.3702 13.4157 13.4157 13.4225 13.4225 13.8074 13.8074 13.8441 13.8441 14.4936 14.4936 14.5837 14.5837 14.6029 14.6029 15.8800 15.8800 15.8865 15.8865 17.3958 17.3958 17.4150 17.4150 18.1447 18.1447 19.7249 19.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4919 PWs) bands (ev): -75.9412 -75.9412 -75.9387 -75.9387 -41.6464 -41.6464 -41.6379 -41.6379 -39.9185 -39.9185 -39.9144 -39.9144 -39.9086 -39.9086 -39.9042 -39.9042 -6.3330 -6.3330 -6.3295 -6.3295 -5.3071 -5.3071 -5.3024 -5.3024 -5.2999 -5.2999 5.9389 5.9389 11.0162 11.0162 12.2176 12.2176 12.4121 12.4121 13.1642 13.1642 13.1978 13.1978 13.4637 13.4637 13.8541 13.8541 14.0210 14.0210 14.4769 14.4769 14.5652 14.5652 14.7189 14.7189 15.3898 15.3898 16.0441 16.0441 16.7071 16.7071 17.5288 17.5288 18.6355 18.6355 19.6645 19.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4957 PWs) bands (ev): -75.9417 -75.9417 -75.9398 -75.9398 -41.6460 -41.6460 -41.6388 -41.6388 -39.9195 -39.9195 -39.9122 -39.9122 -39.9113 -39.9113 -39.9035 -39.9035 -6.3337 -6.3337 -6.3282 -6.3282 -5.3091 -5.3091 -5.3008 -5.3008 -5.2981 -5.2981 6.2407 6.2407 10.5624 10.5624 12.6204 12.6204 12.7846 12.7846 12.9375 12.9375 13.1191 13.1191 13.4056 13.4056 14.0400 14.0400 14.0800 14.0800 14.4185 14.4185 14.4838 14.4838 14.7247 14.7247 15.1900 15.1900 15.8858 15.8858 16.0619 16.0619 17.2863 17.2863 18.9818 18.9818 19.3189 19.3189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4932 PWs) bands (ev): -75.9405 -75.9405 -75.9397 -75.9397 -41.6444 -41.6444 -41.6399 -41.6399 -39.9186 -39.9186 -39.9136 -39.9136 -39.9095 -39.9095 -39.9040 -39.9040 -6.3321 -6.3321 -6.3274 -6.3274 -5.3077 -5.3077 -5.3005 -5.3005 -5.2953 -5.2953 6.7822 6.7822 10.3112 10.3112 11.8297 11.8297 12.6793 12.6793 13.0756 13.0756 13.3561 13.3561 13.5156 13.5156 13.8600 13.8600 13.9770 13.9770 14.3875 14.3875 14.4855 14.4855 14.7638 14.7638 15.3665 15.3665 15.7579 15.7579 16.1484 16.1484 17.2826 17.2826 18.3826 18.3826 18.7777 18.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4963 PWs) bands (ev): -75.9408 -75.9408 -75.9407 -75.9407 -41.6430 -41.6430 -41.6417 -41.6417 -39.9169 -39.9169 -39.9157 -39.9157 -39.9077 -39.9077 -39.9061 -39.9061 -6.3296 -6.3296 -6.3277 -6.3277 -5.3043 -5.3043 -5.3003 -5.3003 -5.2950 -5.2950 7.1892 7.1892 10.3115 10.3115 11.0838 11.0838 12.3047 12.3047 13.0984 13.0984 13.3710 13.3710 13.7108 13.7108 13.9685 13.9685 14.0490 14.0490 14.3371 14.3371 14.3825 14.3825 14.5920 14.5920 15.5551 15.5551 15.7285 15.7285 16.4792 16.4792 17.7320 17.7320 17.9393 17.9393 18.5090 18.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4934 PWs) bands (ev): -75.9403 -75.9403 -75.9399 -75.9399 -41.6434 -41.6434 -41.6409 -41.6409 -39.9166 -39.9166 -39.9138 -39.9138 -39.9091 -39.9091 -39.9063 -39.9063 -6.3294 -6.3294 -6.3275 -6.3275 -5.3028 -5.3028 -5.3003 -5.3003 -5.2960 -5.2960 7.0191 7.0191 10.3804 10.3804 11.1826 11.1826 11.9530 11.9530 13.1056 13.1056 13.3766 13.3766 13.8554 13.8554 13.9650 13.9650 14.1021 14.1021 14.2556 14.2556 14.3976 14.3976 14.4665 14.4665 15.4525 15.4525 16.0811 16.0811 17.1902 17.1902 17.3992 17.3992 18.0897 18.0897 18.4415 18.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4932 PWs) bands (ev): -75.9410 -75.9410 -75.9392 -75.9392 -41.6450 -41.6450 -41.6394 -41.6394 -39.9168 -39.9168 -39.9127 -39.9127 -39.9103 -39.9103 -39.9060 -39.9060 -6.3306 -6.3306 -6.3280 -6.3280 -5.3037 -5.3037 -5.3020 -5.3020 -5.2965 -5.2965 6.4661 6.4661 10.5605 10.5605 11.7742 11.7742 11.9153 11.9153 13.2071 13.2071 13.4507 13.4507 13.4988 13.4988 13.8220 13.8220 14.1354 14.1354 14.2562 14.2562 14.4676 14.4676 14.5905 14.5905 15.4816 15.4816 16.2693 16.2693 17.1356 17.1356 17.6490 17.6490 18.4410 18.4410 19.1411 19.1412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4925 PWs) bands (ev): -75.9401 -75.9401 -75.9398 -75.9398 -41.6436 -41.6436 -41.6406 -41.6406 -39.9132 -39.9132 -39.9131 -39.9131 -39.9100 -39.9100 -39.9094 -39.9094 -6.3291 -6.3291 -6.3268 -6.3268 -5.3033 -5.3033 -5.3005 -5.3005 -5.2935 -5.2935 6.8814 6.8814 9.7349 9.7349 11.7603 11.7603 11.8663 11.8663 13.4100 13.4100 13.4604 13.4604 13.5187 13.5187 13.9311 13.9311 13.9744 13.9744 14.3336 14.3336 14.3944 14.3944 14.4790 14.4790 15.9074 15.9074 15.9198 15.9198 17.7723 17.7723 17.8072 17.8072 17.9345 17.9345 18.4883 18.4883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4921 PWs) bands (ev): -75.9407 -75.9407 -75.9389 -75.9389 -41.6441 -41.6441 -41.6401 -41.6401 -39.9163 -39.9163 -39.9118 -39.9118 -39.9111 -39.9111 -39.9063 -39.9063 -6.3302 -6.3302 -6.3274 -6.3274 -5.3043 -5.3043 -5.3004 -5.3004 -5.2955 -5.2955 6.7242 6.7242 10.1840 10.1840 11.6151 11.6151 12.1184 12.1184 13.2656 13.2656 13.3819 13.3819 13.5577 13.5577 13.9289 13.9289 14.0588 14.0588 14.2797 14.2797 14.3749 14.3749 14.6317 14.6317 15.6644 15.6644 15.9325 15.9325 17.0525 17.0525 17.6942 17.6942 18.2068 18.2068 18.9676 18.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 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 ( 4932 PWs) bands (ev): -75.9405 -75.9405 -75.9397 -75.9397 -41.6444 -41.6444 -41.6399 -41.6399 -39.9186 -39.9186 -39.9136 -39.9136 -39.9095 -39.9095 -39.9040 -39.9040 -6.3321 -6.3321 -6.3274 -6.3274 -5.3077 -5.3077 -5.3005 -5.3005 -5.2953 -5.2953 6.7822 6.7822 10.3112 10.3112 11.8297 11.8297 12.6793 12.6793 13.0756 13.0756 13.3561 13.3561 13.5156 13.5156 13.8600 13.8600 13.9770 13.9770 14.3875 14.3875 14.4855 14.4855 14.7638 14.7638 15.3665 15.3665 15.7579 15.7579 16.1484 16.1484 17.2826 17.2826 18.3826 18.3826 18.7778 18.7783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4920 PWs) bands (ev): -75.9401 -75.9401 -75.9395 -75.9395 -41.6441 -41.6441 -41.6400 -41.6400 -39.9194 -39.9194 -39.9151 -39.9151 -39.9080 -39.9080 -39.9030 -39.9030 -6.3330 -6.3330 -6.3274 -6.3274 -5.3097 -5.3097 -5.3018 -5.3018 -5.2931 -5.2931 6.9847 6.9847 10.2333 10.2333 12.0614 12.0614 12.9774 12.9774 13.1612 13.1612 13.1814 13.1814 13.4726 13.4726 13.7482 13.7482 13.7662 13.7662 14.6401 14.6401 14.7324 14.7324 14.8111 14.8111 15.1821 15.1821 15.5437 15.5437 15.8572 15.8572 16.8594 16.8594 18.2046 18.2046 18.2660 18.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4956 PWs) bands (ev): -75.9409 -75.9409 -75.9404 -75.9404 -41.6436 -41.6436 -41.6410 -41.6410 -39.9187 -39.9187 -39.9161 -39.9161 -39.9074 -39.9074 -39.9040 -39.9040 -6.3318 -6.3318 -6.3276 -6.3276 -5.3079 -5.3079 -5.3018 -5.3018 -5.2931 -5.2931 7.1517 7.1517 10.3502 10.3502 11.5520 11.5520 12.8260 12.8260 12.9613 12.9613 13.4364 13.4364 13.4639 13.4639 13.7853 13.7853 13.8301 13.8301 14.5577 14.5577 14.6277 14.6277 14.7177 14.7177 15.4231 15.4231 15.4903 15.4903 16.0006 16.0006 17.2223 17.2223 17.9608 17.9608 18.0101 18.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4963 PWs) bands (ev): -75.9408 -75.9408 -75.9407 -75.9407 -41.6430 -41.6430 -41.6417 -41.6417 -39.9169 -39.9169 -39.9157 -39.9157 -39.9077 -39.9077 -39.9061 -39.9061 -6.3296 -6.3296 -6.3277 -6.3277 -5.3043 -5.3043 -5.3003 -5.3003 -5.2950 -5.2950 7.1892 7.1892 10.3115 10.3115 11.0838 11.0838 12.3047 12.3047 13.0984 13.0984 13.3710 13.3710 13.7108 13.7108 13.9685 13.9685 14.0490 14.0490 14.3371 14.3371 14.3825 14.3825 14.5920 14.5920 15.5551 15.5551 15.7285 15.7285 16.4792 16.4792 17.7320 17.7320 17.9393 17.9393 18.5090 18.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4940 PWs) bands (ev): -75.9406 -75.9406 -75.9400 -75.9400 -41.6428 -41.6428 -41.6416 -41.6416 -39.9147 -39.9147 -39.9135 -39.9135 -39.9094 -39.9094 -39.9083 -39.9083 -6.3289 -6.3289 -6.3269 -6.3269 -5.3028 -5.3028 -5.3000 -5.3000 -5.2942 -5.2942 7.0974 7.0974 9.7408 9.7408 11.5621 11.5621 11.8997 11.8997 13.3264 13.3264 13.4129 13.4129 13.5721 13.5721 14.0393 14.0393 14.1339 14.1339 14.2389 14.2389 14.3129 14.3129 14.5022 14.5022 15.7047 15.7047 15.9341 15.9341 17.4274 17.4274 17.7330 17.7331 17.7781 17.7781 19.2247 19.2247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 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 ( 4919 PWs) bands (ev): -75.9412 -75.9412 -75.9387 -75.9387 -41.6464 -41.6464 -41.6379 -41.6379 -39.9185 -39.9185 -39.9144 -39.9144 -39.9086 -39.9086 -39.9042 -39.9042 -6.3330 -6.3330 -6.3295 -6.3295 -5.3071 -5.3071 -5.3024 -5.3024 -5.2999 -5.2999 5.9389 5.9389 11.0162 11.0162 12.2176 12.2176 12.4121 12.4121 13.1642 13.1642 13.1978 13.1978 13.4637 13.4637 13.8541 13.8541 14.0210 14.0210 14.4769 14.4769 14.5652 14.5652 14.7189 14.7189 15.3898 15.3898 16.0441 16.0441 16.7071 16.7071 17.5288 17.5288 18.6355 18.6355 19.6645 19.6645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4914 PWs) bands (ev): -75.9407 -75.9407 -75.9390 -75.9390 -41.6471 -41.6471 -41.6372 -41.6372 -39.9184 -39.9184 -39.9161 -39.9161 -39.9067 -39.9067 -39.9045 -39.9045 -6.3330 -6.3330 -6.3308 -6.3308 -5.3057 -5.3057 -5.3051 -5.3051 -5.3012 -5.3012 5.7267 5.7267 11.4925 11.4925 11.8937 11.8937 12.5398 12.5398 13.0094 13.0094 13.4229 13.4229 13.4521 13.4521 13.6576 13.6576 14.0448 14.0448 14.5701 14.5701 14.6550 14.6550 14.6959 14.6959 15.3283 15.3283 16.3139 16.3139 16.8982 16.8982 17.6049 17.6049 18.5829 18.5829 19.4916 19.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4934 PWs) bands (ev): -75.9408 -75.9408 -75.9395 -75.9395 -41.6451 -41.6451 -41.6393 -41.6393 -39.9181 -39.9181 -39.9117 -39.9117 -39.9115 -39.9115 -39.9047 -39.9047 -6.3317 -6.3317 -6.3278 -6.3278 -5.3061 -5.3061 -5.3005 -5.3005 -5.2972 -5.2972 6.4944 6.4944 10.5557 10.5557 11.9246 11.9246 12.1435 12.1435 13.1624 13.1624 13.3506 13.3506 13.6714 13.6714 13.6858 13.6858 14.1559 14.1559 14.3144 14.3144 14.4327 14.4327 14.6631 14.6631 15.3569 15.3569 16.2019 16.2019 16.5175 16.5175 17.5216 17.5216 18.6765 18.6766 19.0853 19.0866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4938 PWs) bands (ev): -75.9403 -75.9403 -75.9401 -75.9401 -41.6432 -41.6432 -41.6411 -41.6411 -39.9167 -39.9167 -39.9144 -39.9144 -39.9086 -39.9086 -39.9062 -39.9062 -6.3295 -6.3295 -6.3275 -6.3275 -5.3040 -5.3040 -5.2992 -5.2992 -5.2959 -5.2959 7.0807 7.0807 10.2176 10.2176 11.2860 11.2860 12.0770 12.0770 13.1645 13.1645 13.4902 13.4902 13.5982 13.5982 13.9365 13.9365 14.1652 14.1652 14.2702 14.2702 14.3419 14.3419 14.5942 14.5942 15.5273 15.5273 15.8305 15.8305 17.0024 17.0024 17.4596 17.4596 17.8775 17.8775 18.6553 18.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4921 PWs) bands (ev): -75.9407 -75.9407 -75.9389 -75.9389 -41.6441 -41.6441 -41.6401 -41.6401 -39.9163 -39.9163 -39.9118 -39.9118 -39.9111 -39.9111 -39.9063 -39.9063 -6.3302 -6.3302 -6.3274 -6.3274 -5.3043 -5.3043 -5.3004 -5.3004 -5.2955 -5.2955 6.7242 6.7242 10.1840 10.1840 11.6151 11.6151 12.1184 12.1184 13.2656 13.2656 13.3819 13.3819 13.5577 13.5577 13.9289 13.9289 14.0588 14.0588 14.2797 14.2797 14.3749 14.3749 14.6317 14.6317 15.6644 15.6644 15.9325 15.9325 17.0525 17.0525 17.6942 17.6942 18.2068 18.2068 18.9676 18.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 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 ( 4932 PWs) bands (ev): -75.9410 -75.9410 -75.9392 -75.9392 -41.6450 -41.6450 -41.6394 -41.6394 -39.9168 -39.9168 -39.9127 -39.9127 -39.9103 -39.9103 -39.9060 -39.9060 -6.3306 -6.3306 -6.3280 -6.3280 -5.3037 -5.3037 -5.3020 -5.3020 -5.2965 -5.2965 6.4661 6.4661 10.5605 10.5605 11.7742 11.7742 11.9153 11.9153 13.2071 13.2071 13.4507 13.4507 13.4988 13.4988 13.8220 13.8220 14.1354 14.1354 14.2562 14.2562 14.4676 14.4676 14.5905 14.5905 15.4816 15.4816 16.2693 16.2693 17.1356 17.1356 17.6490 17.6490 18.4410 18.4410 19.1411 19.1412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1166 ( 4934 PWs) bands (ev): -75.9408 -75.9408 -75.9395 -75.9395 -41.6451 -41.6451 -41.6393 -41.6393 -39.9181 -39.9181 -39.9117 -39.9117 -39.9115 -39.9115 -39.9047 -39.9047 -6.3317 -6.3317 -6.3278 -6.3278 -5.3061 -5.3061 -5.3005 -5.3005 -5.2972 -5.2972 6.4944 6.4944 10.5557 10.5557 11.9246 11.9246 12.1435 12.1435 13.1624 13.1624 13.3506 13.3506 13.6714 13.6714 13.6858 13.6858 14.1559 14.1559 14.3144 14.3144 14.4327 14.4327 14.6631 14.6631 15.3569 15.3569 16.2019 16.2019 16.5175 16.5175 17.5216 17.5216 18.6763 18.6763 19.0849 19.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4932 PWs) bands (ev): -75.9405 -75.9405 -75.9397 -75.9397 -41.6444 -41.6444 -41.6399 -41.6399 -39.9186 -39.9186 -39.9136 -39.9136 -39.9095 -39.9095 -39.9040 -39.9040 -6.3321 -6.3321 -6.3274 -6.3274 -5.3077 -5.3077 -5.3005 -5.3005 -5.2953 -5.2953 6.7822 6.7822 10.3112 10.3112 11.8297 11.8297 12.6793 12.6793 13.0756 13.0756 13.3561 13.3561 13.5156 13.5156 13.8600 13.8600 13.9770 13.9770 14.3875 14.3875 14.4855 14.4855 14.7638 14.7638 15.3665 15.3665 15.7579 15.7579 16.1484 16.1484 17.2826 17.2826 18.3826 18.3826 18.7777 18.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4935 PWs) bands (ev): -75.9402 -75.9402 -75.9400 -75.9400 -41.6434 -41.6434 -41.6409 -41.6409 -39.9181 -39.9181 -39.9155 -39.9155 -39.9077 -39.9077 -39.9044 -39.9044 -6.3310 -6.3310 -6.3276 -6.3276 -5.3067 -5.3067 -5.3006 -5.3006 -5.2944 -5.2944 7.1197 7.1197 10.3764 10.3764 11.4504 11.4504 12.3730 12.3730 13.1999 13.1999 13.4813 13.4813 13.5095 13.5095 13.7536 13.7536 13.9952 13.9952 14.3515 14.3515 14.6193 14.6193 14.6810 14.6810 15.4114 15.4114 15.5742 15.5742 16.3243 16.3243 17.3559 17.3559 17.7834 17.7834 18.2585 18.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4939 PWs) bands (ev): -75.9406 -75.9406 -75.9398 -75.9398 -41.6425 -41.6425 -41.6418 -41.6418 -39.9170 -39.9170 -39.9163 -39.9163 -39.9066 -39.9066 -39.9059 -39.9059 -6.3292 -6.3292 -6.3283 -6.3283 -5.3049 -5.3049 -5.2991 -5.2991 -5.2959 -5.2959 7.2532 7.2532 10.7167 10.7167 10.8114 10.8114 12.1450 12.1450 13.1214 13.1214 13.4556 13.4556 13.6603 13.6603 13.8685 13.8685 14.1066 14.1066 14.2480 14.2480 14.5495 14.5495 14.5844 14.5844 15.4850 15.4850 15.5904 15.5904 16.7329 16.7329 17.3336 17.3336 17.8530 17.8530 18.1749 18.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9603 0.9603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4938 PWs) bands (ev): -75.9403 -75.9403 -75.9401 -75.9401 -41.6432 -41.6432 -41.6411 -41.6411 -39.9167 -39.9167 -39.9144 -39.9144 -39.9086 -39.9086 -39.9062 -39.9062 -6.3295 -6.3295 -6.3275 -6.3275 -5.3040 -5.3040 -5.2992 -5.2992 -5.2959 -5.2959 7.0807 7.0807 10.2176 10.2176 11.2860 11.2860 12.0770 12.0770 13.1645 13.1645 13.4902 13.4902 13.5982 13.5982 13.9365 13.9365 14.1652 14.1652 14.2702 14.2702 14.3419 14.3419 14.5942 14.5942 15.5273 15.5273 15.8305 15.8305 17.0024 17.0024 17.4596 17.4596 17.8775 17.8775 18.6553 18.6554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 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 0.1166 ( 4940 PWs) bands (ev): -75.9406 -75.9406 -75.9400 -75.9400 -41.6428 -41.6428 -41.6416 -41.6416 -39.9147 -39.9147 -39.9135 -39.9135 -39.9094 -39.9094 -39.9083 -39.9083 -6.3289 -6.3289 -6.3269 -6.3269 -5.3028 -5.3028 -5.3000 -5.3000 -5.2942 -5.2942 7.0974 7.0974 9.7408 9.7408 11.5621 11.5621 11.8997 11.8997 13.3264 13.3264 13.4129 13.4129 13.5721 13.5721 14.0393 14.0393 14.1339 14.1339 14.2389 14.2389 14.3129 14.3129 14.5022 14.5022 15.7047 15.7047 15.9341 15.9341 17.4274 17.4274 17.7330 17.7330 17.7781 17.7781 19.2246 19.2247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0054 0.0054 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 ( 4938 PWs) bands (ev): -75.9403 -75.9403 -75.9401 -75.9401 -41.6432 -41.6432 -41.6411 -41.6411 -39.9167 -39.9167 -39.9144 -39.9144 -39.9086 -39.9086 -39.9062 -39.9062 -6.3295 -6.3295 -6.3275 -6.3275 -5.3040 -5.3040 -5.2992 -5.2992 -5.2959 -5.2959 7.0807 7.0807 10.2176 10.2176 11.2860 11.2860 12.0770 12.0770 13.1645 13.1645 13.4902 13.4902 13.5982 13.5982 13.9365 13.9365 14.1652 14.1652 14.2702 14.2702 14.3419 14.3419 14.5942 14.5942 15.5273 15.5273 15.8305 15.8305 17.0024 17.0024 17.4596 17.4596 17.8775 17.8775 18.6554 18.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 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 0.6415 ( 4935 PWs) bands (ev): -75.9402 -75.9402 -75.9400 -75.9400 -41.6434 -41.6434 -41.6409 -41.6409 -39.9181 -39.9181 -39.9155 -39.9155 -39.9077 -39.9077 -39.9044 -39.9044 -6.3310 -6.3310 -6.3276 -6.3276 -5.3067 -5.3067 -5.3006 -5.3006 -5.2944 -5.2944 7.1197 7.1197 10.3764 10.3764 11.4504 11.4504 12.3730 12.3730 13.1999 13.1999 13.4813 13.4813 13.5095 13.5095 13.7536 13.7536 13.9952 13.9952 14.3515 14.3515 14.6193 14.6193 14.6810 14.6810 15.4114 15.4114 15.5742 15.5742 16.3243 16.3243 17.3559 17.3559 17.7834 17.7834 18.2585 18.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4956 PWs) bands (ev): -75.9409 -75.9409 -75.9404 -75.9404 -41.6436 -41.6436 -41.6410 -41.6410 -39.9187 -39.9187 -39.9161 -39.9161 -39.9074 -39.9074 -39.9040 -39.9040 -6.3318 -6.3318 -6.3276 -6.3276 -5.3079 -5.3079 -5.3018 -5.3018 -5.2931 -5.2931 7.1517 7.1517 10.3502 10.3502 11.5520 11.5520 12.8260 12.8260 12.9613 12.9613 13.4364 13.4364 13.4639 13.4639 13.7853 13.7853 13.8301 13.8301 14.5577 14.5577 14.6277 14.6277 14.7177 14.7177 15.4231 15.4231 15.4903 15.4903 16.0006 16.0006 17.2223 17.2223 17.9608 17.9608 18.0101 18.0101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4963 PWs) bands (ev): -75.9408 -75.9408 -75.9407 -75.9407 -41.6430 -41.6430 -41.6417 -41.6417 -39.9169 -39.9169 -39.9157 -39.9157 -39.9077 -39.9077 -39.9061 -39.9061 -6.3296 -6.3296 -6.3277 -6.3277 -5.3043 -5.3043 -5.3003 -5.3003 -5.2950 -5.2950 7.1892 7.1892 10.3115 10.3115 11.0838 11.0838 12.3047 12.3047 13.0984 13.0984 13.3710 13.3710 13.7108 13.7108 13.9685 13.9685 14.0490 14.0490 14.3371 14.3371 14.3825 14.3825 14.5920 14.5920 15.5551 15.5551 15.7285 15.7285 16.4792 16.4792 17.7320 17.7320 17.9393 17.9393 18.5090 18.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4938 PWs) bands (ev): -75.9403 -75.9403 -75.9401 -75.9401 -41.6432 -41.6432 -41.6411 -41.6411 -39.9167 -39.9167 -39.9144 -39.9144 -39.9086 -39.9086 -39.9062 -39.9062 -6.3295 -6.3295 -6.3275 -6.3275 -5.3040 -5.3040 -5.2992 -5.2992 -5.2959 -5.2959 7.0807 7.0807 10.2176 10.2176 11.2860 11.2860 12.0770 12.0770 13.1645 13.1645 13.4902 13.4902 13.5982 13.5982 13.9365 13.9365 14.1652 14.1652 14.2702 14.2702 14.3419 14.3419 14.5942 14.5942 15.5273 15.5273 15.8305 15.8305 17.0024 17.0024 17.4596 17.4596 17.8775 17.8775 18.6554 18.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4934 PWs) bands (ev): -75.9403 -75.9403 -75.9399 -75.9399 -41.6434 -41.6434 -41.6409 -41.6409 -39.9166 -39.9166 -39.9138 -39.9138 -39.9091 -39.9091 -39.9063 -39.9063 -6.3294 -6.3294 -6.3275 -6.3275 -5.3028 -5.3028 -5.3003 -5.3003 -5.2960 -5.2960 7.0191 7.0191 10.3804 10.3804 11.1826 11.1826 11.9530 11.9530 13.1056 13.1056 13.3766 13.3766 13.8554 13.8554 13.9650 13.9650 14.1021 14.1021 14.2556 14.2556 14.3976 14.3976 14.4665 14.4665 15.4525 15.4525 16.0811 16.0811 17.1902 17.1902 17.3992 17.3992 18.0897 18.0897 18.4415 18.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4939 PWs) bands (ev): -75.9406 -75.9406 -75.9398 -75.9398 -41.6425 -41.6425 -41.6418 -41.6418 -39.9170 -39.9170 -39.9163 -39.9163 -39.9066 -39.9066 -39.9059 -39.9059 -6.3292 -6.3292 -6.3283 -6.3283 -5.3049 -5.3049 -5.2991 -5.2991 -5.2959 -5.2959 7.2532 7.2532 10.7167 10.7167 10.8114 10.8114 12.1450 12.1450 13.1214 13.1214 13.4556 13.4556 13.6603 13.6603 13.8685 13.8685 14.1066 14.1066 14.2480 14.2480 14.5495 14.5495 14.5844 14.5844 15.4850 15.4850 15.5904 15.5904 16.7329 16.7329 17.3336 17.3336 17.8530 17.8531 18.1749 18.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9603 0.9603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.6338 ev ! total energy = -734.87107599 Ry Harris-Foulkes estimate = -734.87107600 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -402.99651200 Ry hartree contribution = 235.79291641 Ry xc contribution = -112.98698197 Ry ewald contribution = -454.68036316 Ry smearing contrib. (-TS) = -0.00013527 Ry convergence has been achieved in 10 iterations Writing output data file ZrCo2Sn.save init_run : 2.20s CPU 2.40s WALL ( 1 calls) electrons : 63.62s CPU 66.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.11s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 54.81s CPU 56.90s WALL ( 11 calls) sum_band : 8.34s CPU 8.46s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.42s CPU 0.44s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 1012 calls) cegterg : 52.52s CPU 53.24s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.55s WALL ( 484 calls) addusdens : 0.17s CPU 0.16s WALL ( 11 calls) Called by *egterg: h_psi : 37.29s CPU 37.95s WALL ( 1787 calls) s_psi : 0.96s CPU 0.99s WALL ( 1787 calls) g_psi : 0.08s CPU 0.08s WALL ( 1259 calls) cdiaghg : 10.55s CPU 10.71s WALL ( 1699 calls) cegterg:over : 1.69s CPU 1.64s WALL ( 1259 calls) cegterg:upda : 1.31s CPU 1.30s WALL ( 1259 calls) cegterg:last : 0.50s CPU 0.52s WALL ( 484 calls) cdiaghg:chol : 0.59s CPU 0.63s WALL ( 1699 calls) cdiaghg:inve : 0.35s CPU 0.38s WALL ( 1699 calls) cdiaghg:para : 0.64s CPU 0.63s WALL ( 3398 calls) Called by h_psi: h_psi:vloc : 33.44s CPU 33.98s WALL ( 1787 calls) h_psi:vnl : 3.72s CPU 3.84s WALL ( 1787 calls) add_vuspsi : 1.82s CPU 1.95s WALL ( 1787 calls) General routines calbec : 2.49s CPU 2.48s WALL ( 2271 calls) fft : 0.05s CPU 0.05s WALL ( 211 calls) fftw : 37.71s CPU 38.50s WALL ( 364940 calls) Parallel routines fft_scatter : 13.18s CPU 13.62s WALL ( 365151 calls) PWSCF : 1m 9.48s CPU 1m17.17s WALL This run was terminated on: 17:12:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=