Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:27:34 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 71 41 12 2383 1070 165 Max 72 42 13 2387 1081 168 Sum 2563 1507 433 85851 38709 5961 bravais-lattice index = 14 lattice parameter (alat) = 8.2646 a.u. unit-cell volume = 399.1679 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 8.264632 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) Pd 18.00 106.42000 Pd( 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: 85851 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38709 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 276, 64) NL pseudopotentials 0.29 Mb ( 138, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2387) G-vector shells 0.00 Mb ( 572) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 276, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.27 Mb ( 136, 2, 64) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 53.99645, renormalised to 54.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 55.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 12.0 secs total energy = -726.82961822 Ry Harris-Foulkes estimate = -729.18126431 Ry estimated scf accuracy < 2.72660033 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.7 secs total energy = -726.72122774 Ry Harris-Foulkes estimate = -737.44024662 Ry estimated scf accuracy < 43.34135537 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 2.8 total cpu time spent up to now is 27.1 secs total energy = -728.89920382 Ry Harris-Foulkes estimate = -729.09461034 Ry estimated scf accuracy < 2.82434552 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 1.0 total cpu time spent up to now is 32.2 secs total energy = -728.78643020 Ry Harris-Foulkes estimate = -728.94505656 Ry estimated scf accuracy < 0.78187500 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 37.7 secs total energy = -728.86738004 Ry Harris-Foulkes estimate = -728.93034146 Ry estimated scf accuracy < 0.44443472 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-04, avg # of iterations = 1.3 total cpu time spent up to now is 42.9 secs total energy = -728.89944381 Ry Harris-Foulkes estimate = -728.89976423 Ry estimated scf accuracy < 0.00398938 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-06, avg # of iterations = 3.9 total cpu time spent up to now is 50.2 secs total energy = -728.89890960 Ry Harris-Foulkes estimate = -728.90032467 Ry estimated scf accuracy < 0.00724999 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-06, avg # of iterations = 2.0 total cpu time spent up to now is 55.8 secs total energy = -728.89965076 Ry Harris-Foulkes estimate = -728.90010413 Ry estimated scf accuracy < 0.00371182 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 1.2 total cpu time spent up to now is 61.0 secs total energy = -728.89987786 Ry Harris-Foulkes estimate = -728.89987835 Ry estimated scf accuracy < 0.00000324 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 4.0 total cpu time spent up to now is 68.9 secs total energy = -728.89988126 Ry Harris-Foulkes estimate = -728.89988261 Ry estimated scf accuracy < 0.00000979 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 74.4 secs total energy = -728.89988189 Ry Harris-Foulkes estimate = -728.89988194 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.3 total cpu time spent up to now is 80.2 secs total energy = -728.89988191 Ry Harris-Foulkes estimate = -728.89988192 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 1.1 total cpu time spent up to now is 85.3 secs total energy = -728.89988191 Ry Harris-Foulkes estimate = -728.89988191 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 2.3 total cpu time spent up to now is 91.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -68.7112 -68.7112 -68.7006 -68.7006 -62.5764 -62.5764 -37.5427 -37.5427 -37.5050 -37.5050 -33.0796 -33.0796 -33.0796 -33.0796 -33.0290 -33.0290 -33.0290 -33.0290 -32.3363 -32.3363 -31.1288 -31.1288 -31.1288 -31.1288 7.1765 7.1765 11.1516 11.1516 11.1516 11.1516 11.3058 11.3058 11.3058 11.3058 11.3314 11.3314 13.3417 13.3417 13.3417 13.3417 13.5606 13.5606 14.6648 14.6648 14.6648 14.6648 15.1308 15.1308 15.1349 15.1349 15.1349 15.1349 16.0752 16.0752 16.0752 16.0752 20.3278 20.3278 21.4144 21.4144 21.7468 21.7468 21.7468 21.7468 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 0.0019 0.0019 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4828 PWs) bands (ev): -68.7107 -68.7107 -68.7011 -68.7011 -62.5685 -62.5685 -37.5408 -37.5408 -37.5066 -37.5066 -33.0790 -33.0790 -33.0772 -33.0772 -33.0315 -33.0315 -33.0306 -33.0306 -32.3343 -32.3343 -31.1294 -31.1294 -31.1282 -31.1282 7.4352 7.4352 11.1060 11.1060 11.1796 11.1796 11.2965 11.2965 11.4775 11.4775 11.5246 11.5246 13.2746 13.2746 13.3261 13.3261 13.5505 13.5505 14.2370 14.2370 14.2681 14.2681 14.6676 14.6676 15.4217 15.4217 15.4284 15.4284 16.0649 16.0649 16.0731 16.0731 19.4079 19.4079 20.5101 20.5101 20.8844 20.8844 20.8896 20.8896 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 0.0041 0.0041 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4807 PWs) bands (ev): -68.7092 -68.7092 -68.7025 -68.7025 -62.5663 -62.5663 -37.5357 -37.5357 -37.5118 -37.5118 -33.0753 -33.0753 -33.0707 -33.0707 -33.0388 -33.0388 -33.0375 -33.0375 -32.3301 -32.3301 -31.1310 -31.1310 -31.1274 -31.1274 8.1591 8.1591 10.9848 10.9848 11.3577 11.3577 11.4817 11.4817 11.8328 11.8328 11.8940 11.8940 13.0673 13.0673 13.1142 13.1142 13.4078 13.4078 13.5461 13.5461 13.6818 13.6818 13.7955 13.7955 15.6197 15.6197 15.6437 15.6437 16.0551 16.0551 16.0617 16.0617 17.5738 17.5738 20.3933 20.3933 20.5865 20.5865 20.6069 20.6069 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 0.0083 0.0083 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4838 PWs) bands (ev): -68.7070 -68.7070 -68.7046 -68.7046 -62.5690 -62.5690 -37.5283 -37.5283 -37.5196 -37.5196 -33.0667 -33.0667 -33.0615 -33.0615 -33.0490 -33.0490 -33.0488 -33.0488 -32.3268 -32.3268 -31.1324 -31.1324 -31.1268 -31.1268 9.1092 9.1092 10.6656 10.6656 11.6048 11.6048 11.7977 11.7977 12.2284 12.2284 12.2986 12.2986 12.6536 12.6536 12.7670 12.7670 12.8599 12.8599 12.9646 12.9646 13.2082 13.2082 13.5248 13.5248 15.6129 15.6129 15.6635 15.6635 16.1090 16.1090 16.1267 16.1267 16.4984 16.4984 20.3670 20.3670 20.5717 20.5717 20.5775 20.5775 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 0.0002 0.0002 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 ( 4828 PWs) bands (ev): -68.7107 -68.7107 -68.7011 -68.7011 -62.5685 -62.5685 -37.5408 -37.5408 -37.5066 -37.5066 -33.0790 -33.0790 -33.0772 -33.0772 -33.0315 -33.0315 -33.0306 -33.0306 -32.3343 -32.3343 -31.1294 -31.1294 -31.1282 -31.1282 7.4352 7.4352 11.1060 11.1060 11.1796 11.1796 11.2965 11.2965 11.4775 11.4775 11.5246 11.5246 13.2746 13.2746 13.3261 13.3261 13.5505 13.5505 14.2370 14.2370 14.2681 14.2681 14.6676 14.6676 15.4217 15.4217 15.4284 15.4284 16.0649 16.0649 16.0731 16.0731 19.4079 19.4079 20.5101 20.5101 20.8844 20.8844 20.8896 20.8896 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 0.0041 0.0041 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4837 PWs) bands (ev): -68.7105 -68.7105 -68.7012 -68.7012 -62.5694 -62.5694 -37.5403 -37.5403 -37.5072 -37.5072 -33.0837 -33.0837 -33.0721 -33.0721 -33.0361 -33.0361 -33.0269 -33.0269 -32.3338 -32.3338 -31.1291 -31.1291 -31.1287 -31.1287 7.5199 7.5199 10.9078 10.9078 11.3370 11.3370 11.4231 11.4231 11.4670 11.4670 11.5500 11.5500 13.2781 13.2781 13.2857 13.2857 13.4785 13.4785 13.8991 13.8991 14.6536 14.6536 14.9485 14.9485 14.9722 14.9722 15.5025 15.5025 15.9883 15.9883 16.0894 16.0894 19.6864 19.6864 19.8172 19.8172 19.9610 19.9610 21.1782 21.1782 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 0.5329 0.5329 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4829 PWs) bands (ev): -68.7094 -68.7094 -68.7023 -68.7023 -62.5684 -62.5684 -37.5368 -37.5368 -37.5109 -37.5109 -33.0852 -33.0852 -33.0642 -33.0642 -33.0448 -33.0448 -33.0279 -33.0279 -32.3304 -32.3304 -31.1303 -31.1303 -31.1281 -31.1281 8.0835 8.0835 10.7603 10.7603 11.5004 11.5004 11.5812 11.5812 11.7382 11.7382 11.8507 11.8507 12.8927 12.8927 13.1690 13.1690 13.3089 13.3089 13.6438 13.6438 14.1099 14.1099 14.4000 14.4000 15.2468 15.2468 15.7240 15.7240 15.9016 15.9016 16.0449 16.0449 18.0836 18.0836 19.1164 19.1164 19.2329 19.2329 20.8879 20.8879 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 0.9985 0.9985 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4820 PWs) bands (ev): -68.7076 -68.7076 -68.7040 -68.7040 -62.5672 -62.5672 -37.5306 -37.5306 -37.5172 -37.5172 -33.0801 -33.0801 -33.0580 -33.0580 -33.0527 -33.0527 -33.0349 -33.0349 -32.3268 -32.3268 -31.1317 -31.1317 -31.1274 -31.1274 8.9579 8.9579 10.7040 10.7040 11.6488 11.6488 11.8160 11.8160 12.0622 12.0622 12.1743 12.1743 12.4801 12.4801 12.8959 12.8959 13.0850 13.0850 13.2227 13.2227 13.4370 13.4370 13.8461 13.8461 15.4915 15.4915 15.7279 15.7279 15.9957 15.9957 16.0510 16.0510 16.6859 16.6859 18.7216 18.7216 18.8543 18.8543 20.6074 20.6074 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 0.3989 0.3989 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4823 PWs) bands (ev): -68.7061 -68.7061 -68.7055 -68.7055 -62.5674 -62.5674 -37.5252 -37.5252 -37.5227 -37.5227 -33.0728 -33.0728 -33.0653 -33.0653 -33.0464 -33.0464 -33.0425 -33.0425 -32.3256 -32.3256 -31.1321 -31.1321 -31.1272 -31.1272 9.3977 9.3977 10.6732 10.6732 11.6094 11.6094 11.8614 11.8614 12.0651 12.0651 12.4292 12.4292 12.5596 12.5596 12.7298 12.7298 12.8497 12.8497 12.9984 12.9984 13.2587 13.2587 13.6246 13.6246 15.5691 15.5691 15.6649 15.6649 16.0132 16.0132 16.1150 16.1150 16.3528 16.3528 18.4231 18.4231 19.1008 19.1008 20.5050 20.5050 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 0.1546 0.1546 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4802 PWs) bands (ev): -68.7082 -68.7082 -68.7034 -68.7034 -62.5655 -62.5655 -37.5326 -37.5326 -37.5151 -37.5151 -33.0794 -33.0794 -33.0596 -33.0596 -33.0518 -33.0518 -33.0337 -33.0337 -32.3278 -32.3278 -31.1313 -31.1313 -31.1275 -31.1275 8.6485 8.6485 10.8597 10.8597 11.5004 11.5004 11.7128 11.7128 11.9538 11.9538 12.1841 12.1841 12.7795 12.7795 12.8754 12.8754 13.0072 13.0072 13.2769 13.2769 13.4509 13.4509 14.1463 14.1463 15.3462 15.3462 15.8276 15.8276 15.9689 15.9689 16.0830 16.0830 17.1049 17.1049 18.4570 18.4570 19.8195 19.8195 20.5408 20.5408 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 0.8263 0.8263 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4818 PWs) bands (ev): -68.7098 -68.7098 -68.7019 -68.7019 -62.5675 -62.5675 -37.5380 -37.5380 -37.5095 -37.5095 -33.0815 -33.0815 -33.0698 -33.0698 -33.0397 -33.0397 -33.0298 -33.0298 -32.3317 -32.3317 -31.1301 -31.1301 -31.1280 -31.1280 7.8470 7.8470 10.9568 10.9568 11.2591 11.2591 11.5628 11.5628 11.5866 11.5866 11.7765 11.7765 13.1345 13.1345 13.2244 13.2244 13.5067 13.5067 13.7300 13.7300 13.7670 13.7670 14.7389 14.7389 15.0640 15.0640 15.8199 15.8199 15.9918 15.9918 16.0231 16.0231 18.8015 18.8015 18.8546 18.8546 20.6241 20.6241 20.6949 20.6949 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 0.4691 0.4691 0.0812 0.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4807 PWs) bands (ev): -68.7092 -68.7092 -68.7025 -68.7025 -62.5663 -62.5663 -37.5357 -37.5357 -37.5118 -37.5118 -33.0753 -33.0753 -33.0707 -33.0707 -33.0388 -33.0388 -33.0375 -33.0375 -32.3301 -32.3301 -31.1310 -31.1310 -31.1274 -31.1274 8.1591 8.1591 10.9848 10.9848 11.3577 11.3577 11.4817 11.4817 11.8328 11.8328 11.8940 11.8940 13.0673 13.0673 13.1142 13.1142 13.4078 13.4078 13.5461 13.5461 13.6818 13.6818 13.7955 13.7955 15.6197 15.6197 15.6437 15.6437 16.0551 16.0551 16.0617 16.0617 17.5738 17.5738 20.3933 20.3933 20.5865 20.5865 20.6069 20.6069 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 0.0083 0.0083 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4829 PWs) bands (ev): -68.7094 -68.7094 -68.7023 -68.7023 -62.5684 -62.5684 -37.5368 -37.5368 -37.5109 -37.5109 -33.0852 -33.0852 -33.0642 -33.0642 -33.0448 -33.0448 -33.0279 -33.0279 -32.3304 -32.3304 -31.1303 -31.1303 -31.1281 -31.1281 8.0835 8.0835 10.7603 10.7603 11.5004 11.5004 11.5812 11.5812 11.7382 11.7382 11.8507 11.8507 12.8927 12.8927 13.1690 13.1690 13.3089 13.3089 13.6438 13.6438 14.1099 14.1099 14.4000 14.4000 15.2468 15.2468 15.7240 15.7240 15.9016 15.9016 16.0449 16.0449 18.0836 18.0836 19.1164 19.1164 19.2329 19.2329 20.8879 20.8879 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 0.9985 0.9985 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4833 PWs) bands (ev): -68.7090 -68.7090 -68.7027 -68.7027 -62.5687 -62.5687 -37.5355 -37.5355 -37.5123 -37.5123 -33.0932 -33.0932 -33.0555 -33.0555 -33.0526 -33.0526 -33.0227 -33.0227 -32.3285 -32.3285 -31.1300 -31.1300 -31.1289 -31.1289 8.4567 8.4567 10.4725 10.4725 11.7066 11.7066 11.8093 11.8093 11.8774 11.8774 11.9634 11.9634 12.4122 12.4122 13.1006 13.1006 13.2409 13.2409 13.7832 13.7832 14.6312 14.6312 14.7383 14.7383 14.7999 14.7999 15.5783 15.5783 15.6851 15.6851 16.0230 16.0230 17.8622 17.8622 17.9667 17.9667 18.0834 18.0834 20.6890 20.6890 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 0.0820 0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4817 PWs) bands (ev): -68.7079 -68.7079 -68.7037 -68.7037 -62.5669 -62.5669 -37.5319 -37.5319 -37.5161 -37.5161 -33.0938 -33.0938 -33.0618 -33.0618 -33.0468 -33.0468 -33.0241 -33.0241 -32.3257 -32.3257 -31.1308 -31.1308 -31.1286 -31.1286 9.1293 9.1293 10.4368 10.4368 11.7925 11.7925 11.8888 11.8888 11.9530 11.9530 12.2117 12.2117 12.3418 12.3418 12.9222 12.9222 13.1410 13.1410 13.6471 13.6471 14.0034 14.0034 14.4300 14.4300 15.2544 15.2544 15.6560 15.6560 15.7186 15.7186 15.9335 15.9335 16.7737 16.7737 17.1484 17.1484 17.4046 17.4046 20.6141 20.6141 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 0.9846 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4835 PWs) bands (ev): -68.7064 -68.7064 -68.7052 -68.7052 -62.5686 -62.5686 -37.5265 -37.5265 -37.5217 -37.5217 -33.0862 -33.0862 -33.0704 -33.0704 -33.0390 -33.0390 -33.0326 -33.0326 -32.3243 -32.3243 -31.1313 -31.1313 -31.1285 -31.1285 9.5875 9.5875 10.8286 10.8286 11.4116 11.4116 11.7176 11.7176 12.1179 12.1179 12.3257 12.3257 12.6923 12.6923 12.7961 12.7961 13.2011 13.2011 13.3163 13.3163 13.4872 13.4872 13.7447 13.7447 15.4798 15.4798 15.5852 15.5852 15.8260 15.8260 16.0949 16.0949 16.2631 16.2631 16.8228 16.8228 17.4732 17.4732 20.5517 20.5517 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4840 PWs) bands (ev): -68.7068 -68.7068 -68.7048 -68.7048 -62.5691 -62.5691 -37.5277 -37.5277 -37.5204 -37.5204 -33.0805 -33.0805 -33.0676 -33.0676 -33.0454 -33.0454 -33.0339 -33.0339 -32.3252 -32.3252 -31.1314 -31.1314 -31.1281 -31.1281 9.3036 9.3036 10.9697 10.9697 11.6296 11.6296 11.6942 11.6942 11.8733 11.8733 12.4620 12.4620 12.6204 12.6204 12.8113 12.8113 12.8788 12.8788 13.0575 13.0575 13.3282 13.3282 14.1497 14.1497 15.3254 15.3254 15.7208 15.7208 15.8591 15.8591 16.1476 16.1476 16.6716 16.6716 16.9310 16.9310 18.4434 18.4434 20.5373 20.5373 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 0.9999 0.9999 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 ( 4802 PWs) bands (ev): -68.7082 -68.7082 -68.7034 -68.7034 -62.5655 -62.5655 -37.5326 -37.5326 -37.5151 -37.5151 -33.0794 -33.0794 -33.0596 -33.0596 -33.0518 -33.0518 -33.0337 -33.0337 -32.3278 -32.3278 -31.1313 -31.1313 -31.1275 -31.1275 8.6485 8.6485 10.8597 10.8597 11.5004 11.5004 11.7128 11.7128 11.9538 11.9538 12.1841 12.1841 12.7795 12.7795 12.8754 12.8754 13.0072 13.0072 13.2769 13.2769 13.4509 13.4509 14.1463 14.1463 15.3462 15.3462 15.8276 15.8276 15.9689 15.9689 16.0830 16.0830 17.1049 17.1049 18.4570 18.4570 19.8195 19.8195 20.5408 20.5408 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 0.8263 0.8263 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4838 PWs) bands (ev): -68.7070 -68.7070 -68.7046 -68.7046 -62.5690 -62.5690 -37.5283 -37.5283 -37.5196 -37.5196 -33.0667 -33.0667 -33.0615 -33.0615 -33.0490 -33.0490 -33.0488 -33.0488 -32.3268 -32.3268 -31.1324 -31.1324 -31.1268 -31.1268 9.1092 9.1092 10.6656 10.6656 11.6048 11.6048 11.7977 11.7977 12.2284 12.2284 12.2986 12.2986 12.6536 12.6536 12.7670 12.7670 12.8599 12.8599 12.9646 12.9646 13.2082 13.2082 13.5248 13.5248 15.6129 15.6129 15.6635 15.6635 16.1090 16.1090 16.1267 16.1267 16.4984 16.4984 20.3670 20.3670 20.5717 20.5717 20.5775 20.5775 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 0.0002 0.0002 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 ( 4820 PWs) bands (ev): -68.7076 -68.7076 -68.7040 -68.7040 -62.5672 -62.5672 -37.5306 -37.5306 -37.5172 -37.5172 -33.0801 -33.0801 -33.0580 -33.0580 -33.0527 -33.0527 -33.0349 -33.0349 -32.3268 -32.3268 -31.1317 -31.1317 -31.1274 -31.1274 8.9579 8.9579 10.7040 10.7040 11.6488 11.6488 11.8160 11.8160 12.0622 12.0622 12.1743 12.1743 12.4801 12.4801 12.8959 12.8959 13.0850 13.0850 13.2227 13.2227 13.4370 13.4370 13.8461 13.8461 15.4915 15.4915 15.7279 15.7279 15.9957 15.9957 16.0510 16.0510 16.6859 16.6859 18.7216 18.7216 18.8543 18.8543 20.6074 20.6074 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 0.3989 0.3989 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4817 PWs) bands (ev): -68.7079 -68.7079 -68.7037 -68.7037 -62.5669 -62.5669 -37.5319 -37.5319 -37.5161 -37.5161 -33.0938 -33.0938 -33.0618 -33.0618 -33.0468 -33.0468 -33.0241 -33.0241 -32.3257 -32.3257 -31.1308 -31.1308 -31.1286 -31.1286 9.1293 9.1293 10.4368 10.4368 11.7925 11.7925 11.8888 11.8888 11.9530 11.9530 12.2117 12.2117 12.3418 12.3418 12.9222 12.9222 13.1410 13.1410 13.6471 13.6471 14.0034 14.0034 14.4300 14.4300 15.2544 15.2544 15.6560 15.6560 15.7186 15.7186 15.9335 15.9335 16.7737 16.7737 17.1484 17.1484 17.4046 17.4046 20.6141 20.6141 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 0.9846 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4812 PWs) bands (ev): -68.7077 -68.7077 -68.7039 -68.7039 -62.5665 -62.5665 -37.5316 -37.5316 -37.5166 -37.5166 -33.1005 -33.1005 -33.0659 -33.0659 -33.0419 -33.0419 -33.0193 -33.0193 -32.3244 -32.3244 -31.1307 -31.1307 -31.1289 -31.1289 9.4676 9.4676 10.3564 10.3564 11.6385 11.6385 11.8656 11.8656 11.9748 11.9748 12.4070 12.4070 12.4901 12.4901 12.8334 12.8334 12.9748 12.9748 13.8883 13.8883 14.6162 14.6162 14.9380 14.9380 15.0509 15.0509 15.3928 15.3928 15.5257 15.5257 15.7536 15.7536 16.4322 16.4322 16.5065 16.5065 16.5548 16.5548 20.6122 20.6122 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4850 PWs) bands (ev): -68.7072 -68.7072 -68.7044 -68.7044 -62.5702 -62.5702 -37.5298 -37.5298 -37.5186 -37.5186 -33.0977 -33.0977 -33.0693 -33.0693 -33.0391 -33.0391 -33.0225 -33.0225 -32.3238 -32.3238 -31.1309 -31.1309 -31.1291 -31.1291 9.6368 9.6368 10.6145 10.6145 11.4813 11.4813 11.6596 11.6596 12.0701 12.0701 12.5777 12.5777 12.6436 12.6436 12.7034 12.7034 13.1127 13.1127 13.7583 13.7583 13.9846 13.9846 14.4607 14.4607 15.2779 15.2779 15.5839 15.5839 15.6295 15.6295 16.0543 16.0543 16.1971 16.1971 16.2470 16.2470 16.3172 16.3172 20.5688 20.5688 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 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4835 PWs) bands (ev): -68.7064 -68.7064 -68.7052 -68.7052 -62.5686 -62.5686 -37.5265 -37.5265 -37.5217 -37.5217 -33.0862 -33.0862 -33.0704 -33.0704 -33.0390 -33.0390 -33.0326 -33.0326 -32.3243 -32.3243 -31.1313 -31.1313 -31.1285 -31.1285 9.5875 9.5875 10.8286 10.8286 11.4116 11.4116 11.7176 11.7176 12.1179 12.1179 12.3257 12.3257 12.6923 12.6923 12.7961 12.7961 13.2011 13.2011 13.3163 13.3163 13.4872 13.4872 13.7447 13.7447 15.4798 15.4798 15.5852 15.5852 15.8260 15.8260 16.0949 16.0949 16.2631 16.2631 16.8228 16.8228 17.4732 17.4732 20.5517 20.5517 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4823 PWs) bands (ev): -68.7061 -68.7061 -68.7055 -68.7055 -62.5674 -62.5674 -37.5252 -37.5252 -37.5227 -37.5227 -33.0728 -33.0728 -33.0653 -33.0653 -33.0464 -33.0464 -33.0425 -33.0425 -32.3256 -32.3256 -31.1321 -31.1321 -31.1272 -31.1272 9.3977 9.3977 10.6732 10.6732 11.6094 11.6094 11.8614 11.8614 12.0651 12.0651 12.4292 12.4292 12.5596 12.5596 12.7298 12.7298 12.8497 12.8497 12.9984 12.9984 13.2587 13.2587 13.6246 13.6246 15.5691 15.5691 15.6649 15.6649 16.0132 16.0132 16.1150 16.1150 16.3528 16.3528 18.4231 18.4231 19.1008 19.1008 20.5050 20.5050 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 0.1546 0.1546 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4829 PWs) bands (ev): -68.7094 -68.7094 -68.7023 -68.7023 -62.5684 -62.5684 -37.5368 -37.5368 -37.5109 -37.5109 -33.0852 -33.0852 -33.0642 -33.0642 -33.0448 -33.0448 -33.0279 -33.0279 -32.3304 -32.3304 -31.1303 -31.1303 -31.1281 -31.1281 8.0835 8.0835 10.7603 10.7603 11.5004 11.5004 11.5812 11.5812 11.7382 11.7382 11.8507 11.8507 12.8927 12.8927 13.1690 13.1690 13.3089 13.3089 13.6438 13.6438 14.1099 14.1099 14.4000 14.4000 15.2468 15.2468 15.7240 15.7240 15.9016 15.9016 16.0449 16.0449 18.0835 18.0835 19.1164 19.1164 19.2329 19.2329 20.8879 20.8879 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 0.9985 0.9985 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4818 PWs) bands (ev): -68.7098 -68.7098 -68.7019 -68.7019 -62.5675 -62.5675 -37.5380 -37.5380 -37.5095 -37.5095 -33.0815 -33.0815 -33.0698 -33.0698 -33.0397 -33.0397 -33.0298 -33.0298 -32.3317 -32.3317 -31.1301 -31.1301 -31.1280 -31.1280 7.8470 7.8470 10.9568 10.9568 11.2591 11.2591 11.5628 11.5628 11.5866 11.5866 11.7765 11.7765 13.1345 13.1345 13.2244 13.2244 13.5067 13.5067 13.7300 13.7300 13.7670 13.7670 14.7389 14.7389 15.0640 15.0640 15.8199 15.8199 15.9918 15.9918 16.0231 16.0231 18.8015 18.8015 18.8546 18.8546 20.6241 20.6241 20.6949 20.6949 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 0.4691 0.4691 0.0812 0.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4807 PWs) bands (ev): -68.7083 -68.7083 -68.7033 -68.7033 -62.5660 -62.5660 -37.5330 -37.5330 -37.5148 -37.5148 -33.0871 -33.0871 -33.0558 -33.0558 -33.0540 -33.0540 -33.0280 -33.0280 -32.3274 -32.3274 -31.1308 -31.1308 -31.1281 -31.1281 8.7174 8.7174 10.6453 10.6453 11.7051 11.7051 11.7745 11.7745 11.9551 11.9551 12.1237 12.1237 12.4519 12.4519 12.9878 12.9878 13.1545 13.1545 13.4147 13.4147 13.7187 13.7187 14.4995 14.4995 15.1419 15.1419 15.7887 15.7887 15.9144 15.9144 15.9788 15.9788 17.4791 17.4791 17.5730 17.5730 18.3097 18.3097 21.5459 21.5459 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 0.9962 0.9962 0.6966 0.6966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4822 PWs) bands (ev): -68.7067 -68.7067 -68.7049 -68.7049 -62.5673 -62.5673 -37.5273 -37.5273 -37.5207 -37.5207 -33.0830 -33.0830 -33.0679 -33.0679 -33.0432 -33.0432 -33.0335 -33.0335 -32.3249 -32.3249 -31.1314 -31.1314 -31.1281 -31.1281 9.4205 9.4205 10.7802 10.7802 11.5370 11.5370 11.7564 11.7564 12.0965 12.0965 12.3866 12.3866 12.5931 12.5931 12.8191 12.8191 12.9225 12.9225 13.1988 13.1988 13.4133 13.4133 13.9786 13.9786 15.4298 15.4298 15.6729 15.6729 15.9316 15.9316 16.0421 16.0421 16.4054 16.4054 17.3261 17.3261 17.6253 17.6253 21.4713 21.4713 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 0.9866 0.9866 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4820 PWs) bands (ev): -68.7076 -68.7076 -68.7040 -68.7040 -62.5672 -62.5672 -37.5306 -37.5306 -37.5172 -37.5172 -33.0801 -33.0801 -33.0580 -33.0580 -33.0527 -33.0527 -33.0349 -33.0349 -32.3268 -32.3268 -31.1317 -31.1317 -31.1274 -31.1274 8.9579 8.9579 10.7040 10.7040 11.6488 11.6488 11.8160 11.8160 12.0622 12.0622 12.1743 12.1743 12.4801 12.4801 12.8959 12.8959 13.0850 13.0850 13.2227 13.2227 13.4370 13.4370 13.8461 13.8461 15.4915 15.4915 15.7279 15.7279 15.9957 15.9957 16.0510 16.0510 16.6859 16.6859 18.7216 18.7216 18.8543 18.8543 20.6074 20.6074 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 0.3989 0.3989 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4802 PWs) bands (ev): -68.7082 -68.7082 -68.7034 -68.7034 -62.5655 -62.5655 -37.5326 -37.5326 -37.5151 -37.5151 -33.0794 -33.0794 -33.0596 -33.0596 -33.0518 -33.0518 -33.0337 -33.0337 -32.3278 -32.3278 -31.1313 -31.1313 -31.1275 -31.1275 8.6485 8.6485 10.8597 10.8597 11.5004 11.5004 11.7128 11.7128 11.9538 11.9538 12.1841 12.1841 12.7795 12.7795 12.8754 12.8754 13.0072 13.0072 13.2769 13.2769 13.4509 13.4509 14.1463 14.1463 15.3462 15.3462 15.8276 15.8276 15.9689 15.9689 16.0830 16.0830 17.1049 17.1049 18.4570 18.4570 19.8195 19.8195 20.5408 20.5408 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 0.8263 0.8263 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4807 PWs) bands (ev): -68.7083 -68.7083 -68.7033 -68.7033 -62.5660 -62.5660 -37.5330 -37.5330 -37.5148 -37.5148 -33.0871 -33.0871 -33.0558 -33.0558 -33.0540 -33.0540 -33.0280 -33.0280 -32.3274 -32.3274 -31.1308 -31.1308 -31.1281 -31.1281 8.7174 8.7174 10.6453 10.6453 11.7051 11.7051 11.7745 11.7745 11.9551 11.9551 12.1237 12.1237 12.4519 12.4519 12.9878 12.9878 13.1545 13.1545 13.4147 13.4147 13.7187 13.7187 14.4995 14.4995 15.1419 15.1419 15.7887 15.7887 15.9144 15.9144 15.9788 15.9788 17.4791 17.4791 17.5730 17.5730 18.3097 18.3097 21.5459 21.5459 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 0.9962 0.9962 0.6966 0.6966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4817 PWs) bands (ev): -68.7079 -68.7079 -68.7037 -68.7037 -62.5669 -62.5669 -37.5319 -37.5319 -37.5161 -37.5161 -33.0938 -33.0938 -33.0618 -33.0618 -33.0468 -33.0468 -33.0241 -33.0241 -32.3257 -32.3257 -31.1308 -31.1308 -31.1286 -31.1286 9.1293 9.1293 10.4368 10.4368 11.7925 11.7925 11.8888 11.8888 11.9530 11.9530 12.2117 12.2117 12.3418 12.3418 12.9222 12.9222 13.1410 13.1410 13.6471 13.6471 14.0034 14.0034 14.4300 14.4300 15.2544 15.2544 15.6560 15.6560 15.7186 15.7186 15.9335 15.9335 16.7737 16.7737 17.1484 17.1484 17.4046 17.4046 20.6141 20.6141 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 0.9846 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4821 PWs) bands (ev): -68.7071 -68.7071 -68.7045 -68.7045 -62.5672 -62.5672 -37.5290 -37.5290 -37.5192 -37.5192 -33.0934 -33.0934 -33.0690 -33.0690 -33.0401 -33.0401 -33.0256 -33.0256 -32.3241 -32.3241 -31.1307 -31.1307 -31.1290 -31.1290 9.5701 9.5701 10.6189 10.6189 11.5013 11.5013 11.6786 11.6786 12.1300 12.1300 12.4698 12.4698 12.6293 12.6293 12.8665 12.8665 13.1391 13.1391 13.4353 13.4353 13.6930 13.6930 14.4481 14.4481 15.3180 15.3180 15.6227 15.6227 15.8283 15.8283 15.8841 15.8841 16.2924 16.2924 16.5272 16.5272 16.5691 16.5691 21.4682 21.4682 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4824 PWs) bands (ev): -68.7060 -68.7060 -68.7056 -68.7056 -62.5674 -62.5674 -37.5250 -37.5250 -37.5232 -37.5232 -33.0870 -33.0870 -33.0738 -33.0738 -33.0352 -33.0352 -33.0327 -33.0327 -32.3237 -32.3237 -31.1307 -31.1307 -31.1290 -31.1290 9.6819 9.6819 11.0853 11.0853 11.1893 11.1893 11.5028 11.5028 12.3533 12.3533 12.5162 12.5162 12.7455 12.7455 12.7938 12.7938 12.9804 12.9804 13.3877 13.3877 13.5216 13.5216 13.9001 13.9001 15.4414 15.4414 15.5493 15.5493 15.8473 15.8473 16.1268 16.1268 16.2097 16.2097 16.4619 16.4619 16.6163 16.6163 21.6164 21.6164 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 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4822 PWs) bands (ev): -68.7067 -68.7067 -68.7049 -68.7049 -62.5673 -62.5673 -37.5273 -37.5273 -37.5207 -37.5207 -33.0830 -33.0830 -33.0679 -33.0679 -33.0432 -33.0432 -33.0335 -33.0335 -32.3249 -32.3249 -31.1314 -31.1314 -31.1281 -31.1281 9.4205 9.4205 10.7802 10.7802 11.5370 11.5370 11.7564 11.7564 12.0965 12.0965 12.3866 12.3866 12.5931 12.5931 12.8191 12.8191 12.9225 12.9225 13.1988 13.1988 13.4133 13.4133 13.9786 13.9786 15.4298 15.4298 15.6729 15.6729 15.9316 15.9316 16.0421 16.0421 16.4054 16.4054 17.3261 17.3261 17.6253 17.6253 21.4713 21.4713 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 0.9866 0.9866 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4823 PWs) bands (ev): -68.7061 -68.7061 -68.7055 -68.7055 -62.5674 -62.5674 -37.5252 -37.5252 -37.5227 -37.5227 -33.0728 -33.0728 -33.0653 -33.0653 -33.0464 -33.0464 -33.0425 -33.0425 -32.3256 -32.3256 -31.1321 -31.1321 -31.1272 -31.1272 9.3977 9.3977 10.6732 10.6732 11.6094 11.6094 11.8614 11.8614 12.0651 12.0651 12.4292 12.4292 12.5596 12.5596 12.7298 12.7298 12.8497 12.8497 12.9984 12.9984 13.2587 13.2587 13.6246 13.6246 15.5691 15.5691 15.6649 15.6649 16.0132 16.0132 16.1150 16.1150 16.3528 16.3528 18.4231 18.4231 19.1008 19.1008 20.5050 20.5050 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 0.1546 0.1546 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4822 PWs) bands (ev): -68.7067 -68.7067 -68.7049 -68.7049 -62.5673 -62.5673 -37.5273 -37.5273 -37.5207 -37.5207 -33.0830 -33.0830 -33.0679 -33.0679 -33.0432 -33.0432 -33.0335 -33.0335 -32.3249 -32.3249 -31.1314 -31.1314 -31.1281 -31.1281 9.4205 9.4205 10.7802 10.7802 11.5370 11.5370 11.7564 11.7564 12.0965 12.0965 12.3866 12.3866 12.5931 12.5931 12.8191 12.8191 12.9225 12.9225 13.1988 13.1988 13.4133 13.4133 13.9786 13.9786 15.4298 15.4298 15.6729 15.6729 15.9316 15.9316 16.0421 16.0421 16.4054 16.4054 17.3261 17.3261 17.6253 17.6253 21.4713 21.4713 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 0.9866 0.9866 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4821 PWs) bands (ev): -68.7071 -68.7071 -68.7045 -68.7045 -62.5672 -62.5672 -37.5290 -37.5290 -37.5192 -37.5192 -33.0934 -33.0934 -33.0690 -33.0690 -33.0401 -33.0401 -33.0256 -33.0256 -32.3241 -32.3241 -31.1307 -31.1307 -31.1290 -31.1290 9.5701 9.5701 10.6189 10.6189 11.5013 11.5013 11.6786 11.6786 12.1300 12.1300 12.4698 12.4698 12.6293 12.6293 12.8665 12.8665 13.1391 13.1391 13.4353 13.4353 13.6930 13.6930 14.4481 14.4481 15.3180 15.3180 15.6227 15.6227 15.8283 15.8283 15.8841 15.8841 16.2924 16.2924 16.5272 16.5272 16.5691 16.5691 21.4682 21.4682 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4850 PWs) bands (ev): -68.7072 -68.7072 -68.7044 -68.7044 -62.5702 -62.5702 -37.5298 -37.5298 -37.5186 -37.5186 -33.0977 -33.0977 -33.0693 -33.0693 -33.0391 -33.0391 -33.0225 -33.0225 -32.3238 -32.3238 -31.1309 -31.1309 -31.1291 -31.1291 9.6368 9.6368 10.6145 10.6145 11.4813 11.4813 11.6596 11.6596 12.0701 12.0701 12.5777 12.5777 12.6436 12.6436 12.7034 12.7034 13.1127 13.1127 13.7583 13.7583 13.9846 13.9846 14.4607 14.4607 15.2779 15.2779 15.5839 15.5839 15.6295 15.6295 16.0543 16.0543 16.1971 16.1971 16.2470 16.2470 16.3172 16.3172 20.5688 20.5688 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 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4835 PWs) bands (ev): -68.7064 -68.7064 -68.7052 -68.7052 -62.5686 -62.5686 -37.5265 -37.5265 -37.5217 -37.5217 -33.0862 -33.0862 -33.0704 -33.0704 -33.0390 -33.0390 -33.0326 -33.0326 -32.3243 -32.3243 -31.1313 -31.1313 -31.1285 -31.1285 9.5875 9.5875 10.8286 10.8286 11.4116 11.4116 11.7176 11.7176 12.1179 12.1179 12.3257 12.3257 12.6923 12.6923 12.7961 12.7961 13.2011 13.2011 13.3163 13.3163 13.4872 13.4872 13.7447 13.7447 15.4798 15.4798 15.5852 15.5852 15.8260 15.8260 16.0949 16.0949 16.2631 16.2631 16.8228 16.8228 17.4732 17.4732 20.5517 20.5517 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4822 PWs) bands (ev): -68.7067 -68.7067 -68.7049 -68.7049 -62.5673 -62.5673 -37.5273 -37.5273 -37.5207 -37.5207 -33.0830 -33.0830 -33.0679 -33.0679 -33.0432 -33.0432 -33.0335 -33.0335 -32.3249 -32.3249 -31.1314 -31.1314 -31.1281 -31.1281 9.4205 9.4205 10.7802 10.7802 11.5370 11.5370 11.7564 11.7564 12.0965 12.0965 12.3866 12.3866 12.5931 12.5931 12.8191 12.8191 12.9225 12.9225 13.1988 13.1988 13.4133 13.4133 13.9786 13.9786 15.4298 15.4298 15.6729 15.6729 15.9316 15.9316 16.0421 16.0421 16.4054 16.4054 17.3261 17.3261 17.6253 17.6253 21.4713 21.4713 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 0.9866 0.9866 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4840 PWs) bands (ev): -68.7068 -68.7068 -68.7048 -68.7048 -62.5691 -62.5691 -37.5277 -37.5277 -37.5204 -37.5204 -33.0805 -33.0805 -33.0676 -33.0676 -33.0454 -33.0454 -33.0339 -33.0339 -32.3252 -32.3252 -31.1314 -31.1314 -31.1281 -31.1281 9.3036 9.3036 10.9697 10.9697 11.6296 11.6296 11.6942 11.6942 11.8733 11.8733 12.4620 12.4620 12.6204 12.6204 12.8113 12.8113 12.8788 12.8788 13.0575 13.0575 13.3282 13.3282 14.1497 14.1497 15.3254 15.3254 15.7208 15.7208 15.8591 15.8591 16.1476 16.1476 16.6716 16.6716 16.9310 16.9310 18.4434 18.4434 20.5373 20.5373 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 0.9999 0.9999 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 ( 4824 PWs) bands (ev): -68.7060 -68.7060 -68.7056 -68.7056 -62.5674 -62.5674 -37.5250 -37.5250 -37.5232 -37.5232 -33.0870 -33.0870 -33.0738 -33.0738 -33.0352 -33.0352 -33.0327 -33.0327 -32.3237 -32.3237 -31.1307 -31.1307 -31.1290 -31.1290 9.6819 9.6819 11.0853 11.0853 11.1893 11.1893 11.5028 11.5028 12.3533 12.3533 12.5162 12.5162 12.7455 12.7455 12.7938 12.7938 12.9804 12.9804 13.3876 13.3876 13.5216 13.5216 13.9001 13.9001 15.4414 15.4414 15.5493 15.5493 15.8473 15.8473 16.1268 16.1268 16.2097 16.2097 16.4619 16.4619 16.6163 16.6163 21.6164 21.6164 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 0.0000 0.0000 the Fermi energy is 15.9901 ev ! total energy = -728.89988191 Ry Harris-Foulkes estimate = -728.89988191 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -331.29672179 Ry hartree contribution = 193.07003032 Ry xc contribution = -86.95923703 Ry ewald contribution = -503.71344805 Ry smearing contrib. (-TS) = -0.00050537 Ry convergence has been achieved in 14 iterations Writing output data file MnAlPd2.save init_run : 2.12s CPU 2.20s WALL ( 1 calls) electrons : 85.21s CPU 86.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.87s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 70.44s CPU 71.58s WALL ( 14 calls) sum_band : 13.46s CPU 13.66s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.08s WALL ( 15 calls) newd : 1.20s CPU 1.23s WALL ( 15 calls) mix_rho : 0.06s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.26s WALL ( 1276 calls) cegterg : 67.01s CPU 67.85s WALL ( 616 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.03s WALL ( 616 calls) addusdens : 0.83s CPU 0.84s WALL ( 14 calls) Called by *egterg: h_psi : 47.72s CPU 48.35s WALL ( 2086 calls) s_psi : 2.18s CPU 2.16s WALL ( 2086 calls) g_psi : 0.06s CPU 0.09s WALL ( 1426 calls) cdiaghg : 12.57s CPU 12.73s WALL ( 2042 calls) cegterg:over : 1.98s CPU 1.96s WALL ( 1426 calls) cegterg:upda : 1.42s CPU 1.46s WALL ( 1426 calls) cegterg:last : 0.60s CPU 0.66s WALL ( 616 calls) cdiaghg:chol : 0.80s CPU 0.75s WALL ( 2042 calls) cdiaghg:inve : 0.47s CPU 0.43s WALL ( 2042 calls) cdiaghg:para : 0.63s CPU 0.75s WALL ( 4084 calls) Called by h_psi: h_psi:vloc : 42.05s CPU 42.64s WALL ( 2086 calls) h_psi:vnl : 5.51s CPU 5.57s WALL ( 2086 calls) add_vuspsi : 2.89s CPU 2.94s WALL ( 2086 calls) General routines calbec : 3.54s CPU 3.56s WALL ( 2702 calls) fft : 0.14s CPU 0.16s WALL ( 449 calls) ffts : 0.04s CPU 0.02s WALL ( 116 calls) fftw : 47.38s CPU 47.96s WALL ( 454264 calls) interpolate : 0.07s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 17.16s CPU 17.36s WALL ( 454829 calls) PWSCF : 1m31.82s CPU 1m34.96s WALL This run was terminated on: 19:29: 9 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=