Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:28:54 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 Rh.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 45 39 11 1200 983 154 Max 46 40 12 1203 996 157 Sum 1627 1417 421 43215 35629 5601 bravais-lattice index = 14 lattice parameter (alat) = 8.0468 a.u. unit-cell volume = 368.4332 (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 = 364.0000 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)= 8.046826 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Rh 17.00 102.90550 Rh( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 43215 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 35629 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 260, 62) NL pseudopotentials 0.27 Mb ( 130, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1202) G-vector shells 0.00 Mb ( 336) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 260, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.26 Mb ( 136, 2, 62) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 51.99623, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.1 secs total energy = -659.29632351 Ry Harris-Foulkes estimate = -663.28506233 Ry estimated scf accuracy < 4.62414464 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-03, avg # of iterations = 3.1 total cpu time spent up to now is 18.3 secs total energy = -660.72508748 Ry Harris-Foulkes estimate = -675.95167053 Ry estimated scf accuracy < 55.71513529 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 25.4 secs total energy = -662.90315408 Ry Harris-Foulkes estimate = -663.62052883 Ry estimated scf accuracy < 9.72432462 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-03, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -662.96008951 Ry Harris-Foulkes estimate = -663.05158115 Ry estimated scf accuracy < 2.62407625 Ry iteration # 5 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 35.0 secs total energy = -663.06491319 Ry Harris-Foulkes estimate = -662.97642119 Ry estimated scf accuracy < 1.30694754 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 1.0 total cpu time spent up to now is 39.8 secs total energy = -662.77580041 Ry Harris-Foulkes estimate = -663.09145801 Ry estimated scf accuracy < 3.27713746 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 1.1 total cpu time spent up to now is 44.6 secs total energy = -662.92445274 Ry Harris-Foulkes estimate = -662.92354097 Ry estimated scf accuracy < 0.02601278 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 3.5 total cpu time spent up to now is 50.6 secs total energy = -662.93364760 Ry Harris-Foulkes estimate = -662.93052054 Ry estimated scf accuracy < 0.13377104 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 1.0 total cpu time spent up to now is 55.4 secs total energy = -662.91246498 Ry Harris-Foulkes estimate = -662.93399624 Ry estimated scf accuracy < 0.19369436 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 2.2 total cpu time spent up to now is 60.7 secs total energy = -662.92342254 Ry Harris-Foulkes estimate = -662.92410890 Ry estimated scf accuracy < 0.00887720 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 65.4 secs total energy = -662.92457821 Ry Harris-Foulkes estimate = -662.92366377 Ry estimated scf accuracy < 0.00239881 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 2.2 total cpu time spent up to now is 70.9 secs total energy = -662.92233597 Ry Harris-Foulkes estimate = -662.92595092 Ry estimated scf accuracy < 0.04858901 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 2.1 total cpu time spent up to now is 76.2 secs total energy = -662.92351519 Ry Harris-Foulkes estimate = -662.92370798 Ry estimated scf accuracy < 0.00132981 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 1.5 total cpu time spent up to now is 81.1 secs total energy = -662.92367517 Ry Harris-Foulkes estimate = -662.92369144 Ry estimated scf accuracy < 0.00083822 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 1.2 total cpu time spent up to now is 86.0 secs total energy = -662.92364858 Ry Harris-Foulkes estimate = -662.92367974 Ry estimated scf accuracy < 0.00054571 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.3 total cpu time spent up to now is 90.8 secs total energy = -662.92364958 Ry Harris-Foulkes estimate = -662.92365790 Ry estimated scf accuracy < 0.00008705 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 1.3 total cpu time spent up to now is 95.7 secs total energy = -662.92365364 Ry Harris-Foulkes estimate = -662.92365438 Ry estimated scf accuracy < 0.00000198 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 102.2 secs total energy = -662.92365386 Ry Harris-Foulkes estimate = -662.92365506 Ry estimated scf accuracy < 0.00001209 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 107.6 secs total energy = -662.92365432 Ry Harris-Foulkes estimate = -662.92365437 Ry estimated scf accuracy < 0.00000012 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 2.3 total cpu time spent up to now is 113.6 secs total energy = -662.92365435 Ry Harris-Foulkes estimate = -662.92365435 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 118.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -61.0108 -61.0108 -60.7472 -60.7472 -60.7350 -60.7350 -31.3928 -31.3928 -31.3366 -31.3366 -30.7369 -30.7369 -29.5678 -29.5678 -29.5678 -29.5678 -27.5058 -27.5058 -27.5058 -27.5058 -27.3851 -27.3851 -27.3851 -27.3851 8.6319 8.6319 12.9986 12.9986 12.9986 12.9986 13.0311 13.0311 13.0311 13.0311 13.1233 13.1233 15.5504 15.5504 15.5504 15.5504 15.6427 15.6427 17.2604 17.2604 17.2604 17.2604 17.3344 17.3344 17.6324 17.6324 17.6324 17.6324 18.0069 18.0069 18.0069 18.0069 22.7216 22.7216 23.7582 23.7582 24.1207 24.1207 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 0.0000 0.1750 ( 4471 PWs) bands (ev): -61.0083 -61.0083 -60.7479 -60.7479 -60.7362 -60.7362 -31.3902 -31.3902 -31.3373 -31.3373 -30.7417 -30.7417 -29.5686 -29.5686 -29.5645 -29.5645 -27.4995 -27.4995 -27.4986 -27.4986 -27.3937 -27.3937 -27.3908 -27.3908 8.9131 8.9131 12.9218 12.9218 12.9641 12.9641 13.0296 13.0296 13.3186 13.3186 13.3647 13.3647 15.4642 15.4642 15.5107 15.5107 15.6853 15.6853 16.7157 16.7157 16.8199 16.8199 16.8226 16.8226 17.8341 17.8341 17.8615 17.8615 17.9806 17.9806 17.9906 17.9906 22.0332 22.0332 22.9617 22.9617 23.5657 23.5657 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 0.8035 0.8035 0.3529 0.3529 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4465 PWs) bands (ev): -61.0035 -61.0035 -60.7487 -60.7487 -60.7396 -60.7396 -31.3821 -31.3821 -31.3413 -31.3413 -30.7524 -30.7524 -29.5703 -29.5703 -29.5571 -29.5571 -27.4824 -27.4824 -27.4811 -27.4811 -27.4147 -27.4147 -27.4065 -27.4065 9.6964 9.6964 12.7565 12.7565 13.1630 13.1630 13.2348 13.2348 13.7985 13.7985 13.8429 13.8429 15.2186 15.2186 15.2491 15.2491 15.4067 15.4067 15.8989 15.8989 16.1255 16.1255 16.1309 16.1309 17.7910 17.7910 17.8454 17.8454 18.0409 18.0409 18.0519 18.0519 19.8909 19.8909 23.1914 23.1914 23.3605 23.3606 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 0.9898 0.9898 0.6417 0.6417 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 ( 4467 PWs) bands (ev): -61.0007 -61.0007 -60.7481 -60.7481 -60.7435 -60.7435 -31.3702 -31.3702 -31.3500 -31.3500 -30.7610 -30.7610 -29.5718 -29.5718 -29.5510 -29.5510 -27.4605 -27.4605 -27.4593 -27.4593 -27.4380 -27.4380 -27.4285 -27.4285 10.7216 10.7216 12.3536 12.3536 13.4592 13.4592 13.5735 13.5735 14.3341 14.3341 14.3514 14.3514 14.6454 14.6454 14.8398 14.8398 14.9123 14.9123 15.3658 15.3658 15.5527 15.5527 15.8762 15.8762 17.7085 17.7085 17.7682 17.7682 18.0380 18.0380 18.0730 18.0730 18.6170 18.6170 23.3424 23.3432 23.3509 23.3513 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 0.9981 0.9981 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 ( 4471 PWs) bands (ev): -61.0083 -61.0083 -60.7479 -60.7479 -60.7362 -60.7362 -31.3902 -31.3902 -31.3373 -31.3373 -30.7417 -30.7417 -29.5686 -29.5686 -29.5645 -29.5645 -27.4995 -27.4995 -27.4986 -27.4986 -27.3937 -27.3937 -27.3908 -27.3908 8.9131 8.9131 12.9218 12.9218 12.9641 12.9641 13.0296 13.0296 13.3186 13.3186 13.3647 13.3647 15.4642 15.4642 15.5107 15.5107 15.6853 15.6853 16.7157 16.7157 16.8199 16.8199 16.8226 16.8226 17.8341 17.8341 17.8615 17.8615 17.9806 17.9806 17.9906 17.9906 22.0332 22.0332 22.9617 22.9617 23.5657 23.5657 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 0.8035 0.8035 0.3529 0.3529 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4472 PWs) bands (ev): -61.0078 -61.0078 -60.7482 -60.7482 -60.7366 -60.7366 -31.3898 -31.3898 -31.3372 -31.3372 -30.7432 -30.7432 -29.5673 -29.5673 -29.5650 -29.5650 -27.5055 -27.5055 -27.4887 -27.4887 -27.4038 -27.4038 -27.3848 -27.3848 9.0049 9.0049 12.6298 12.6298 13.1855 13.1855 13.2239 13.2239 13.3083 13.3083 13.3773 13.3773 15.3276 15.3276 15.5766 15.5766 15.6521 15.6521 16.5299 16.5299 16.9263 16.9263 16.9536 16.9536 17.6168 17.6168 17.8430 17.8430 17.9548 17.9548 18.0388 18.0388 22.3515 22.3515 22.3729 22.3729 22.5533 22.5533 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 0.6800 0.6800 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4466 PWs) bands (ev): -61.0037 -61.0037 -60.7490 -60.7490 -60.7391 -60.7391 -31.3844 -31.3844 -31.3395 -31.3395 -30.7519 -30.7519 -29.5682 -29.5682 -29.5595 -29.5595 -27.4993 -27.4993 -27.4688 -27.4688 -27.4252 -27.4252 -27.3908 -27.3908 9.6137 9.6137 12.4507 12.4507 13.3436 13.3436 13.4122 13.4122 13.6617 13.6617 13.7894 13.7894 14.8370 14.8370 15.5151 15.5151 15.6008 15.6008 16.0973 16.0973 16.3542 16.3542 16.4562 16.4562 17.6579 17.6579 17.7717 17.7717 17.9844 17.9844 18.0624 18.0624 20.5119 20.5119 21.6830 21.6830 21.8207 21.8207 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 0.9975 0.9975 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 0.4666 ( 4450 PWs) bands (ev): -60.9987 -60.9987 -60.7488 -60.7488 -60.7429 -60.7429 -31.3736 -31.3736 -31.3468 -31.3468 -30.7612 -30.7612 -29.5692 -29.5692 -29.5533 -29.5533 -27.4843 -27.4843 -27.4512 -27.4512 -27.4434 -27.4434 -27.4067 -27.4067 10.5508 10.5508 12.3870 12.3870 13.4916 13.4916 13.6547 13.6547 14.0785 14.0785 14.1638 14.1638 14.4834 14.4834 15.1734 15.1734 15.2517 15.2517 15.4999 15.4999 15.6652 15.6652 16.2302 16.2302 17.6377 17.6377 17.8816 17.8816 17.9096 17.9096 18.0278 18.0278 18.8652 18.8652 21.3508 21.3508 21.4714 21.4714 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 0.1109 0.1109 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4446 PWs) bands (ev): -60.9974 -60.9974 -60.7477 -60.7477 -60.7451 -60.7451 -31.3655 -31.3655 -31.3538 -31.3538 -30.7640 -30.7640 -29.5696 -29.5696 -29.5513 -29.5513 -27.4709 -27.4709 -27.4637 -27.4637 -27.4303 -27.4303 -27.4212 -27.4212 11.0225 11.0225 12.3440 12.3440 13.4323 13.4323 13.6969 13.6969 14.0359 14.0359 14.4862 14.4862 14.6804 14.6804 14.8275 14.8275 15.0704 15.0704 15.2782 15.2782 15.5407 15.5407 15.9656 15.9656 17.7079 17.7079 17.8167 17.8167 17.8740 17.8740 18.0921 18.0921 18.4568 18.4568 21.1006 21.1006 21.6941 21.6941 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 0.9363 0.9363 0.1790 0.1790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4461 PWs) bands (ev): -61.0009 -61.0009 -60.7488 -60.7488 -60.7418 -60.7418 -31.3765 -31.3765 -31.3450 -31.3450 -30.7583 -30.7583 -29.5691 -29.5691 -29.5550 -29.5550 -27.4870 -27.4870 -27.4557 -27.4557 -27.4384 -27.4384 -27.4042 -27.4042 10.2192 10.2192 12.5799 12.5799 13.3068 13.3068 13.5582 13.5582 13.9289 13.9289 14.2330 14.2330 14.7290 14.7290 14.8912 14.8912 15.2954 15.2954 15.7080 15.7080 15.8480 15.8480 16.2370 16.2370 17.7048 17.7048 17.8022 17.8022 17.8668 17.8668 18.2044 18.2044 19.3839 19.3839 21.0873 21.0873 22.3418 22.3418 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 0.9771 0.9771 0.2701 0.2701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4445 PWs) bands (ev): -61.0029 -61.0029 -60.7485 -60.7485 -60.7382 -60.7382 -31.3860 -31.3860 -31.3389 -31.3389 -30.7483 -30.7483 -29.5686 -29.5686 -29.5609 -29.5609 -27.4977 -27.4977 -27.4804 -27.4804 -27.4125 -27.4125 -27.3929 -27.3929 9.3592 9.3592 12.7074 12.7074 13.0184 13.0184 13.3858 13.3858 13.4841 13.4841 13.7016 13.7016 15.2254 15.2254 15.4679 15.4679 15.5502 15.5502 16.2127 16.2127 16.3354 16.3354 16.6001 16.6001 17.6773 17.6773 17.8592 17.8592 17.9752 17.9752 18.1449 18.1449 21.3239 21.3239 21.4888 21.4888 23.1619 23.1619 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 0.3935 0.3935 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4465 PWs) bands (ev): -61.0035 -61.0035 -60.7487 -60.7487 -60.7396 -60.7396 -31.3821 -31.3821 -31.3413 -31.3413 -30.7524 -30.7524 -29.5703 -29.5703 -29.5571 -29.5571 -27.4824 -27.4824 -27.4811 -27.4811 -27.4147 -27.4147 -27.4065 -27.4065 9.6964 9.6964 12.7565 12.7565 13.1630 13.1630 13.2348 13.2348 13.7985 13.7985 13.8429 13.8429 15.2186 15.2186 15.2491 15.2491 15.4067 15.4067 15.8989 15.8989 16.1255 16.1255 16.1309 16.1309 17.7910 17.7910 17.8454 17.8454 18.0409 18.0409 18.0519 18.0519 19.8909 19.8909 23.1914 23.1914 23.3605 23.3606 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 0.9898 0.9898 0.6417 0.6417 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 ( 4466 PWs) bands (ev): -61.0037 -61.0037 -60.7490 -60.7490 -60.7391 -60.7391 -31.3844 -31.3844 -31.3395 -31.3395 -30.7519 -30.7519 -29.5682 -29.5682 -29.5595 -29.5595 -27.4993 -27.4993 -27.4688 -27.4688 -27.4252 -27.4252 -27.3908 -27.3908 9.6137 9.6137 12.4507 12.4507 13.3436 13.3436 13.4122 13.4122 13.6617 13.6617 13.7894 13.7894 14.8370 14.8370 15.5151 15.5151 15.6008 15.6008 16.0973 16.0973 16.3542 16.3542 16.4562 16.4562 17.6579 17.6579 17.7717 17.7717 17.9844 17.9844 18.0624 18.0624 20.5119 20.5119 21.6830 21.6830 21.8207 21.8207 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 0.9975 0.9975 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 0.2333 ( 4476 PWs) bands (ev): -61.0027 -61.0027 -60.7501 -60.7501 -60.7401 -60.7401 -31.3835 -31.3835 -31.3389 -31.3389 -30.7574 -30.7574 -29.5663 -29.5663 -29.5584 -29.5584 -27.5047 -27.5047 -27.4499 -27.4499 -27.4454 -27.4454 -27.3843 -27.3843 10.0119 10.0119 12.0984 12.0984 13.5886 13.5886 13.7765 13.7765 13.7980 13.7980 13.9046 13.9046 14.2727 14.2727 15.5525 15.5525 15.6763 15.6763 16.4023 16.4023 16.4418 16.4418 16.4965 16.4965 17.4100 17.4100 17.5844 17.5844 17.8796 17.8796 18.0604 18.0604 20.3456 20.3456 20.3526 20.3526 20.5018 20.5018 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 0.1260 0.1260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4465 PWs) bands (ev): -60.9989 -60.9989 -60.7505 -60.7505 -60.7426 -60.7426 -31.3774 -31.3774 -31.3425 -31.3425 -30.7646 -30.7646 -29.5658 -29.5658 -29.5548 -29.5548 -27.4995 -27.4995 -27.4655 -27.4655 -27.4304 -27.4304 -27.3897 -27.3897 10.7212 10.7212 12.0595 12.0595 13.6269 13.6269 13.8326 13.8326 13.8693 13.8693 14.2063 14.2063 14.3673 14.3673 15.2991 15.2991 15.5188 15.5188 15.9244 15.9244 16.1637 16.1637 16.6355 16.6355 17.3258 17.3258 17.7385 17.7385 17.8152 17.8152 18.0340 18.0340 19.0153 19.0153 19.6387 19.6387 19.7833 19.7833 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 0.9998 0.9998 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4441 PWs) bands (ev): -60.9951 -60.9951 -60.7488 -60.7488 -60.7457 -60.7457 -31.3665 -31.3665 -31.3521 -31.3521 -30.7681 -30.7681 -29.5650 -29.5650 -29.5534 -29.5534 -27.4866 -27.4866 -27.4789 -27.4789 -27.4156 -27.4156 -27.4047 -27.4047 11.1951 11.1951 12.5129 12.5129 13.1550 13.1550 13.6128 13.6128 14.1108 14.1108 14.3310 14.3310 14.9032 14.9032 15.0081 15.0081 15.3454 15.3454 15.5524 15.5524 15.7688 15.7688 16.1471 16.1471 17.4756 17.4756 17.6666 17.6666 18.0344 18.0344 18.1449 18.1449 18.3521 18.3521 19.3172 19.3172 19.9192 19.9192 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 0.3299-0.4666 ( 4448 PWs) bands (ev): -60.9969 -60.9969 -60.7481 -60.7481 -60.7453 -60.7453 -31.3662 -31.3662 -31.3531 -31.3531 -30.7653 -30.7653 -29.5661 -29.5661 -29.5540 -29.5540 -27.4861 -27.4861 -27.4654 -27.4654 -27.4278 -27.4278 -27.4065 -27.4065 10.9050 10.9050 12.6777 12.6777 13.4547 13.4547 13.5705 13.5705 13.7215 13.7215 14.5166 14.5166 14.7935 14.7935 14.8895 14.8895 15.1321 15.1321 15.3394 15.3394 15.7641 15.7641 16.1657 16.1657 17.6418 17.6418 17.7023 17.7023 17.9268 17.9268 18.2784 18.2784 18.9288 18.9288 19.3798 19.3798 20.8998 20.8998 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4461 PWs) bands (ev): -61.0009 -61.0009 -60.7488 -60.7488 -60.7418 -60.7418 -31.3765 -31.3765 -31.3450 -31.3450 -30.7583 -30.7583 -29.5691 -29.5691 -29.5550 -29.5550 -27.4870 -27.4870 -27.4557 -27.4557 -27.4384 -27.4384 -27.4042 -27.4042 10.2192 10.2192 12.5799 12.5799 13.3068 13.3068 13.5582 13.5582 13.9289 13.9289 14.2330 14.2330 14.7290 14.7290 14.8912 14.8912 15.2954 15.2954 15.7080 15.7080 15.8480 15.8480 16.2370 16.2370 17.7048 17.7048 17.8022 17.8022 17.8668 17.8668 18.2044 18.2044 19.3839 19.3839 21.0873 21.0873 22.3418 22.3418 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 0.9771 0.9771 0.2701 0.2701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4467 PWs) bands (ev): -61.0007 -61.0007 -60.7481 -60.7481 -60.7435 -60.7435 -31.3702 -31.3702 -31.3500 -31.3500 -30.7610 -30.7610 -29.5718 -29.5718 -29.5510 -29.5510 -27.4605 -27.4605 -27.4593 -27.4593 -27.4380 -27.4380 -27.4285 -27.4285 10.7216 10.7216 12.3536 12.3536 13.4592 13.4592 13.5735 13.5735 14.3341 14.3341 14.3514 14.3514 14.6454 14.6454 14.8398 14.8398 14.9123 14.9123 15.3658 15.3658 15.5527 15.5527 15.8762 15.8762 17.7085 17.7085 17.7682 17.7682 18.0380 18.0380 18.0730 18.0730 18.6170 18.6170 23.3425 23.3429 23.3512 23.3513 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 0.9981 0.9981 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 ( 4450 PWs) bands (ev): -60.9987 -60.9987 -60.7488 -60.7488 -60.7429 -60.7429 -31.3736 -31.3736 -31.3468 -31.3468 -30.7612 -30.7612 -29.5692 -29.5692 -29.5533 -29.5533 -27.4843 -27.4843 -27.4512 -27.4512 -27.4434 -27.4434 -27.4067 -27.4067 10.5508 10.5508 12.3870 12.3870 13.4916 13.4916 13.6547 13.6547 14.0785 14.0785 14.1638 14.1638 14.4834 14.4834 15.1734 15.1734 15.2517 15.2517 15.4999 15.4999 15.6652 15.6652 16.2302 16.2302 17.6377 17.6377 17.8816 17.8816 17.9096 17.9096 18.0278 18.0278 18.8652 18.8652 21.3508 21.3508 21.4714 21.4714 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 0.1109 0.1109 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4465 PWs) bands (ev): -60.9989 -60.9989 -60.7505 -60.7505 -60.7426 -60.7426 -31.3774 -31.3774 -31.3425 -31.3425 -30.7646 -30.7646 -29.5658 -29.5658 -29.5548 -29.5548 -27.4995 -27.4995 -27.4655 -27.4655 -27.4304 -27.4304 -27.3897 -27.3897 10.7212 10.7212 12.0595 12.0595 13.6269 13.6269 13.8326 13.8326 13.8693 13.8693 14.2063 14.2063 14.3673 14.3673 15.2991 15.2991 15.5188 15.5188 15.9244 15.9244 16.1637 16.1637 16.6355 16.6355 17.3258 17.3258 17.7385 17.7385 17.8152 17.8152 18.0340 18.0340 19.0153 19.0153 19.6387 19.6387 19.7833 19.7833 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 0.9998 0.9998 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4440 PWs) bands (ev): -60.9946 -60.9946 -60.7517 -60.7517 -60.7430 -60.7430 -31.3786 -31.3786 -31.3402 -31.3402 -30.7686 -30.7686 -29.5652 -29.5652 -29.5529 -29.5529 -27.5038 -27.5038 -27.4786 -27.4786 -27.4182 -27.4182 -27.3841 -27.3841 11.0484 11.0484 11.9781 11.9781 13.4211 13.4211 13.7172 13.7172 14.0031 14.0031 14.4603 14.4603 14.5346 14.5346 15.1877 15.1877 15.3077 15.3077 16.6025 16.6025 16.8064 16.8064 16.9194 16.9194 16.9629 16.9629 17.5596 17.5596 17.6518 17.6518 18.0911 18.0911 18.6326 18.6326 18.6700 18.6700 18.8304 18.8304 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 0.4949-0.6999 ( 4416 PWs) bands (ev): -60.9914 -60.9914 -60.7511 -60.7511 -60.7442 -60.7442 -31.3744 -31.3744 -31.3438 -31.3438 -30.7701 -30.7701 -29.5642 -29.5642 -29.5529 -29.5529 -27.4994 -27.4994 -27.4832 -27.4832 -27.4130 -27.4130 -27.3893 -27.3893 11.2152 11.2152 12.2786 12.2786 13.2335 13.2335 13.5078 13.5078 14.1212 14.1212 14.6962 14.6962 14.7788 14.7788 14.8436 14.8436 15.3854 15.3854 16.3034 16.3034 16.4018 16.4018 16.5649 16.5649 17.1526 17.1526 17.6154 17.6154 18.1083 18.1083 18.2512 18.2512 18.2917 18.2917 18.4348 18.4348 18.6466 18.6466 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 0.4949-0.5249 ( 4441 PWs) bands (ev): -60.9951 -60.9951 -60.7488 -60.7488 -60.7457 -60.7457 -31.3665 -31.3665 -31.3521 -31.3521 -30.7681 -30.7681 -29.5650 -29.5650 -29.5534 -29.5534 -27.4866 -27.4866 -27.4789 -27.4789 -27.4156 -27.4156 -27.4047 -27.4047 11.1951 11.1951 12.5129 12.5129 13.1550 13.1550 13.6128 13.6128 14.1108 14.1108 14.3310 14.3310 14.9032 14.9032 15.0081 15.0081 15.3454 15.3454 15.5524 15.5524 15.7688 15.7688 16.1471 16.1471 17.4756 17.4756 17.6666 17.6666 18.0344 18.0344 18.1449 18.1449 18.3521 18.3521 19.3172 19.3172 19.9192 19.9192 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 0.4949-0.3499 ( 4446 PWs) bands (ev): -60.9974 -60.9974 -60.7477 -60.7477 -60.7451 -60.7451 -31.3655 -31.3655 -31.3538 -31.3538 -30.7640 -30.7640 -29.5696 -29.5696 -29.5513 -29.5513 -27.4709 -27.4709 -27.4637 -27.4637 -27.4303 -27.4303 -27.4212 -27.4212 11.0225 11.0225 12.3440 12.3440 13.4323 13.4323 13.6969 13.6969 14.0359 14.0359 14.4862 14.4862 14.6804 14.6804 14.8275 14.8275 15.0704 15.0704 15.2782 15.2782 15.5407 15.5407 15.9656 15.9656 17.7079 17.7079 17.8167 17.8167 17.8740 17.8740 18.0921 18.0921 18.4568 18.4568 21.1006 21.1006 21.6941 21.6941 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 0.9363 0.9363 0.1790 0.1790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4466 PWs) bands (ev): -61.0037 -61.0037 -60.7490 -60.7490 -60.7391 -60.7391 -31.3844 -31.3844 -31.3395 -31.3395 -30.7519 -30.7519 -29.5682 -29.5682 -29.5595 -29.5595 -27.4993 -27.4993 -27.4688 -27.4688 -27.4252 -27.4252 -27.3908 -27.3908 9.6137 9.6137 12.4507 12.4507 13.3436 13.3436 13.4122 13.4122 13.6617 13.6617 13.7894 13.7894 14.8370 14.8370 15.5151 15.5151 15.6008 15.6008 16.0973 16.0973 16.3542 16.3542 16.4562 16.4562 17.6579 17.6579 17.7717 17.7717 17.9844 17.9844 18.0624 18.0624 20.5119 20.5119 21.6830 21.6830 21.8207 21.8207 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 0.9975 0.9975 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4445 PWs) bands (ev): -61.0029 -61.0029 -60.7485 -60.7485 -60.7382 -60.7382 -31.3860 -31.3860 -31.3389 -31.3389 -30.7483 -30.7483 -29.5686 -29.5686 -29.5609 -29.5609 -27.4977 -27.4977 -27.4804 -27.4804 -27.4125 -27.4125 -27.3929 -27.3929 9.3592 9.3592 12.7074 12.7074 13.0184 13.0184 13.3858 13.3858 13.4841 13.4841 13.7016 13.7016 15.2254 15.2254 15.4679 15.4679 15.5502 15.5502 16.2127 16.2127 16.3354 16.3354 16.6001 16.6001 17.6773 17.6773 17.8592 17.8592 17.9752 17.9752 18.1449 18.1449 21.3239 21.3239 21.4888 21.4888 23.1619 23.1619 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 0.3935 0.3935 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 0.3499 ( 4469 PWs) bands (ev): -61.0011 -61.0011 -60.7495 -60.7495 -60.7417 -60.7417 -31.3781 -31.3781 -31.3432 -31.3432 -30.7598 -30.7598 -29.5671 -29.5671 -29.5562 -29.5562 -27.4959 -27.4959 -27.4489 -27.4489 -27.4460 -27.4460 -27.3944 -27.3944 10.2899 10.2899 12.3083 12.3083 13.5761 13.5761 13.6729 13.6729 13.8727 13.8727 14.1437 14.1437 14.3889 14.3889 15.3346 15.3346 15.3702 15.3702 15.7072 15.7072 16.2088 16.2088 16.3144 16.3144 17.5798 17.5798 17.6938 17.6938 17.9589 17.9589 18.1104 18.1104 19.8767 19.8767 19.9977 19.9977 20.8530 20.8530 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4446 PWs) bands (ev): -60.9964 -60.9964 -60.7485 -60.7485 -60.7453 -60.7453 -31.3671 -31.3671 -31.3520 -31.3520 -30.7662 -30.7662 -29.5661 -29.5661 -29.5535 -29.5535 -27.4862 -27.4862 -27.4700 -27.4700 -27.4240 -27.4240 -27.4057 -27.4057 11.0302 11.0302 12.4585 12.4585 13.3162 13.3162 13.6580 13.6580 14.0076 14.0076 14.4742 14.4742 14.7408 14.7408 14.9265 14.9265 15.1573 15.1573 15.4781 15.4781 15.7453 15.7453 16.2017 16.2017 17.6138 17.6138 17.7757 17.7757 17.8965 17.8965 18.0976 18.0976 18.5754 18.5754 19.8451 19.8451 20.1736 20.1736 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 0.9967 0.9967 0.0402 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4450 PWs) bands (ev): -60.9987 -60.9987 -60.7488 -60.7488 -60.7429 -60.7429 -31.3736 -31.3736 -31.3468 -31.3468 -30.7612 -30.7612 -29.5692 -29.5692 -29.5533 -29.5533 -27.4843 -27.4843 -27.4512 -27.4512 -27.4434 -27.4434 -27.4067 -27.4067 10.5508 10.5508 12.3870 12.3870 13.4916 13.4916 13.6547 13.6547 14.0785 14.0785 14.1638 14.1638 14.4834 14.4834 15.1734 15.1734 15.2517 15.2517 15.4999 15.4999 15.6652 15.6652 16.2302 16.2302 17.6377 17.6377 17.8816 17.8816 17.9096 17.9096 18.0278 18.0278 18.8652 18.8652 21.3508 21.3508 21.4714 21.4714 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 0.1109 0.1109 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4461 PWs) bands (ev): -61.0009 -61.0009 -60.7488 -60.7488 -60.7418 -60.7418 -31.3765 -31.3765 -31.3450 -31.3450 -30.7583 -30.7583 -29.5691 -29.5691 -29.5550 -29.5550 -27.4870 -27.4870 -27.4557 -27.4557 -27.4384 -27.4384 -27.4042 -27.4042 10.2192 10.2192 12.5799 12.5799 13.3068 13.3068 13.5582 13.5582 13.9289 13.9289 14.2330 14.2330 14.7290 14.7290 14.8912 14.8912 15.2954 15.2954 15.7080 15.7080 15.8480 15.8480 16.2370 16.2370 17.7048 17.7048 17.8022 17.8022 17.8668 17.8668 18.2044 18.2044 19.3839 19.3839 21.0873 21.0873 22.3418 22.3418 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 0.9771 0.9771 0.2701 0.2701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4469 PWs) bands (ev): -61.0011 -61.0011 -60.7495 -60.7495 -60.7417 -60.7417 -31.3781 -31.3781 -31.3432 -31.3432 -30.7598 -30.7598 -29.5671 -29.5671 -29.5562 -29.5562 -27.4959 -27.4959 -27.4489 -27.4489 -27.4460 -27.4460 -27.3944 -27.3944 10.2899 10.2899 12.3083 12.3083 13.5761 13.5761 13.6729 13.6729 13.8727 13.8727 14.1437 14.1437 14.3889 14.3889 15.3346 15.3346 15.3702 15.3702 15.7072 15.7072 16.2088 16.2088 16.3144 16.3144 17.5798 17.5798 17.6938 17.6938 17.9589 17.9589 18.1104 18.1104 19.8767 19.8767 19.9977 19.9977 20.8530 20.8530 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4465 PWs) bands (ev): -60.9989 -60.9989 -60.7505 -60.7505 -60.7426 -60.7426 -31.3774 -31.3774 -31.3425 -31.3425 -30.7646 -30.7646 -29.5658 -29.5658 -29.5548 -29.5548 -27.4995 -27.4995 -27.4655 -27.4655 -27.4304 -27.4304 -27.3897 -27.3897 10.7212 10.7212 12.0595 12.0595 13.6269 13.6269 13.8326 13.8326 13.8693 13.8693 14.2063 14.2063 14.3673 14.3673 15.2991 15.2991 15.5188 15.5188 15.9244 15.9244 16.1637 16.1637 16.6355 16.6355 17.3258 17.3258 17.7385 17.7385 17.8152 17.8152 18.0340 18.0340 19.0153 19.0153 19.6387 19.6387 19.7833 19.7833 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 0.9998 0.9998 0.9426 0.9426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4452 PWs) bands (ev): -60.9958 -60.9958 -60.7502 -60.7502 -60.7446 -60.7446 -31.3719 -31.3719 -31.3467 -31.3467 -30.7689 -30.7689 -29.5640 -29.5640 -29.5540 -29.5540 -27.4965 -27.4965 -27.4790 -27.4790 -27.4164 -27.4164 -27.3935 -27.3935 11.1661 11.1661 12.2745 12.2745 13.2587 13.2587 13.5579 13.5579 14.1684 14.1684 14.5369 14.5369 14.7127 14.7127 15.1680 15.1680 15.3189 15.3189 15.6337 15.6337 16.2651 16.2651 16.4607 16.4607 17.4286 17.4286 17.6980 17.6980 17.9981 17.9981 18.1308 18.1308 18.4191 18.4191 18.8412 18.8412 18.9600 18.9600 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 0.4124-0.5832 ( 4439 PWs) bands (ev): -60.9943 -60.9943 -60.7482 -60.7482 -60.7469 -60.7469 -31.3631 -31.3631 -31.3551 -31.3551 -30.7696 -30.7696 -29.5629 -29.5629 -29.5546 -29.5546 -27.4891 -27.4891 -27.4830 -27.4830 -27.4085 -27.4085 -27.4050 -27.4050 11.2875 11.2875 12.7963 12.7963 12.9009 12.9009 13.3610 13.3610 14.4438 14.4438 14.5770 14.5770 14.9145 14.9145 14.9976 14.9976 15.0735 15.0735 15.5385 15.5385 15.9172 15.9172 16.1956 16.1956 17.6507 17.6507 17.6612 17.6612 17.9517 17.9517 18.1350 18.1350 18.4238 18.4238 18.8278 18.8278 19.0665 19.0665 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4446 PWs) bands (ev): -60.9964 -60.9964 -60.7485 -60.7485 -60.7453 -60.7453 -31.3671 -31.3671 -31.3520 -31.3520 -30.7662 -30.7662 -29.5661 -29.5661 -29.5535 -29.5535 -27.4862 -27.4862 -27.4700 -27.4700 -27.4240 -27.4240 -27.4057 -27.4057 11.0302 11.0302 12.4584 12.4584 13.3162 13.3162 13.6580 13.6580 14.0076 14.0076 14.4742 14.4742 14.7408 14.7408 14.9265 14.9265 15.1573 15.1573 15.4781 15.4781 15.7453 15.7453 16.2017 16.2017 17.6138 17.6138 17.7757 17.7757 17.8965 17.8965 18.0976 18.0976 18.5754 18.5754 19.8451 19.8451 20.1736 20.1736 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 0.9967 0.9967 0.0402 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4446 PWs) bands (ev): -60.9974 -60.9974 -60.7477 -60.7477 -60.7451 -60.7451 -31.3655 -31.3655 -31.3538 -31.3538 -30.7640 -30.7640 -29.5696 -29.5696 -29.5513 -29.5513 -27.4709 -27.4709 -27.4637 -27.4637 -27.4303 -27.4303 -27.4212 -27.4212 11.0225 11.0225 12.3440 12.3440 13.4323 13.4323 13.6969 13.6969 14.0359 14.0359 14.4862 14.4862 14.6804 14.6804 14.8275 14.8275 15.0704 15.0704 15.2782 15.2782 15.5407 15.5407 15.9656 15.9656 17.7079 17.7079 17.8167 17.8167 17.8740 17.8740 18.0921 18.0921 18.4568 18.4568 21.1006 21.1006 21.6941 21.6941 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 0.9363 0.9363 0.1790 0.1790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4446 PWs) bands (ev): -60.9964 -60.9964 -60.7485 -60.7485 -60.7453 -60.7453 -31.3671 -31.3671 -31.3520 -31.3520 -30.7662 -30.7662 -29.5661 -29.5661 -29.5535 -29.5535 -27.4862 -27.4862 -27.4700 -27.4700 -27.4240 -27.4240 -27.4057 -27.4057 11.0302 11.0302 12.4584 12.4584 13.3162 13.3162 13.6580 13.6580 14.0076 14.0076 14.4742 14.4742 14.7408 14.7408 14.9265 14.9265 15.1573 15.1573 15.4781 15.4781 15.7453 15.7453 16.2017 16.2017 17.6138 17.6138 17.7757 17.7757 17.8965 17.8965 18.0976 18.0976 18.5754 18.5754 19.8451 19.8451 20.1736 20.1736 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 0.9967 0.9967 0.0402 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4452 PWs) bands (ev): -60.9958 -60.9958 -60.7502 -60.7502 -60.7446 -60.7446 -31.3719 -31.3719 -31.3467 -31.3467 -30.7689 -30.7689 -29.5640 -29.5640 -29.5540 -29.5540 -27.4965 -27.4965 -27.4790 -27.4790 -27.4164 -27.4164 -27.3935 -27.3935 11.1661 11.1661 12.2745 12.2745 13.2587 13.2587 13.5579 13.5579 14.1684 14.1684 14.5369 14.5369 14.7127 14.7127 15.1680 15.1680 15.3189 15.3189 15.6337 15.6337 16.2651 16.2651 16.4607 16.4607 17.4286 17.4286 17.6980 17.6980 17.9981 17.9981 18.1308 18.1308 18.4191 18.4191 18.8412 18.8412 18.9600 18.9600 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 = 0.1429-0.5774-0.4082 ( 4416 PWs) bands (ev): -60.9914 -60.9914 -60.7511 -60.7511 -60.7442 -60.7442 -31.3744 -31.3744 -31.3438 -31.3438 -30.7701 -30.7701 -29.5642 -29.5642 -29.5529 -29.5529 -27.4994 -27.4994 -27.4832 -27.4832 -27.4130 -27.4130 -27.3893 -27.3893 11.2152 11.2152 12.2786 12.2786 13.2335 13.2335 13.5078 13.5078 14.1212 14.1212 14.6962 14.6962 14.7788 14.7788 14.8436 14.8436 15.3854 15.3854 16.3034 16.3034 16.4018 16.4018 16.5649 16.5649 17.1526 17.1526 17.6154 17.6154 18.1083 18.1083 18.2512 18.2512 18.2917 18.2917 18.4348 18.4348 18.6466 18.6466 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 0.0583 ( 4441 PWs) bands (ev): -60.9951 -60.9951 -60.7488 -60.7488 -60.7457 -60.7457 -31.3665 -31.3665 -31.3521 -31.3521 -30.7681 -30.7681 -29.5650 -29.5650 -29.5534 -29.5534 -27.4866 -27.4866 -27.4789 -27.4789 -27.4156 -27.4156 -27.4047 -27.4047 11.1951 11.1951 12.5129 12.5129 13.1550 13.1550 13.6128 13.6128 14.1108 14.1108 14.3310 14.3310 14.9032 14.9032 15.0081 15.0081 15.3454 15.3454 15.5524 15.5524 15.7688 15.7688 16.1471 16.1471 17.4756 17.4756 17.6666 17.6666 18.0344 18.0344 18.1449 18.1449 18.3521 18.3521 19.3172 19.3172 19.9192 19.9192 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 0.2333 ( 4446 PWs) bands (ev): -60.9964 -60.9964 -60.7485 -60.7485 -60.7453 -60.7453 -31.3671 -31.3671 -31.3520 -31.3520 -30.7662 -30.7662 -29.5661 -29.5661 -29.5535 -29.5535 -27.4862 -27.4862 -27.4700 -27.4700 -27.4240 -27.4240 -27.4057 -27.4057 11.0302 11.0302 12.4584 12.4584 13.3162 13.3162 13.6580 13.6580 14.0076 14.0076 14.4742 14.4742 14.7408 14.7408 14.9265 14.9265 15.1573 15.1573 15.4781 15.4781 15.7453 15.7453 16.2017 16.2017 17.6138 17.6138 17.7757 17.7757 17.8965 17.8965 18.0976 18.0976 18.5754 18.5754 19.8451 19.8451 20.1736 20.1736 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 0.9967 0.9967 0.0402 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4448 PWs) bands (ev): -60.9969 -60.9969 -60.7481 -60.7481 -60.7453 -60.7453 -31.3662 -31.3662 -31.3531 -31.3531 -30.7653 -30.7653 -29.5661 -29.5661 -29.5540 -29.5540 -27.4861 -27.4861 -27.4654 -27.4654 -27.4278 -27.4278 -27.4065 -27.4065 10.9050 10.9050 12.6777 12.6777 13.4547 13.4547 13.5705 13.5705 13.7215 13.7215 14.5166 14.5166 14.7935 14.7935 14.8895 14.8895 15.1321 15.1321 15.3394 15.3394 15.7641 15.7641 16.1657 16.1657 17.6418 17.6418 17.7023 17.7023 17.9268 17.9268 18.2784 18.2784 18.9288 18.9288 19.3798 19.3798 20.8998 20.8998 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4439 PWs) bands (ev): -60.9943 -60.9943 -60.7482 -60.7482 -60.7469 -60.7469 -31.3631 -31.3631 -31.3551 -31.3551 -30.7696 -30.7696 -29.5629 -29.5629 -29.5546 -29.5546 -27.4891 -27.4891 -27.4830 -27.4830 -27.4085 -27.4085 -27.4050 -27.4050 11.2875 11.2875 12.7963 12.7963 12.9009 12.9009 13.3610 13.3610 14.4438 14.4438 14.5770 14.5770 14.9145 14.9145 14.9976 14.9976 15.0735 15.0735 15.5385 15.5385 15.9172 15.9172 16.1956 16.1956 17.6507 17.6507 17.6612 17.6612 17.9517 17.9517 18.1350 18.1350 18.4238 18.4238 18.8278 18.8278 19.0665 19.0665 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.8533 ev ! total energy = -662.92365435 Ry Harris-Foulkes estimate = -662.92365435 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.19421151 Ry hartree contribution = 159.40103143 Ry xc contribution = -84.76153482 Ry ewald contribution = -477.36842349 Ry smearing contrib. (-TS) = -0.00051596 Ry convergence has been achieved in 21 iterations Writing output data file MnAlRh2.save init_run : 2.03s CPU 2.13s WALL ( 1 calls) electrons : 112.53s CPU 114.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 1.85s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 92.68s CPU 94.13s WALL ( 21 calls) sum_band : 18.41s CPU 18.60s WALL ( 21 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.07s CPU 0.07s WALL ( 22 calls) newd : 1.30s CPU 1.31s WALL ( 22 calls) mix_rho : 0.06s CPU 0.06s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.31s WALL ( 1892 calls) cegterg : 87.89s CPU 88.91s WALL ( 924 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.01s WALL ( 924 calls) addusdens : 0.59s CPU 0.60s WALL ( 21 calls) Called by *egterg: h_psi : 64.83s CPU 65.74s WALL ( 2676 calls) s_psi : 2.85s CPU 2.89s WALL ( 2676 calls) g_psi : 0.12s CPU 0.11s WALL ( 1708 calls) cdiaghg : 14.40s CPU 14.52s WALL ( 2632 calls) cegterg:over : 2.23s CPU 2.25s WALL ( 1708 calls) cegterg:upda : 1.67s CPU 1.66s WALL ( 1708 calls) cegterg:last : 0.85s CPU 0.88s WALL ( 924 calls) cdiaghg:chol : 0.95s CPU 0.87s WALL ( 2632 calls) cdiaghg:inve : 0.47s CPU 0.49s WALL ( 2632 calls) cdiaghg:para : 0.87s CPU 0.87s WALL ( 5264 calls) Called by h_psi: h_psi:vloc : 57.28s CPU 58.01s WALL ( 2676 calls) h_psi:vnl : 7.38s CPU 7.57s WALL ( 2676 calls) add_vuspsi : 3.85s CPU 3.95s WALL ( 2676 calls) General routines calbec : 4.80s CPU 4.89s WALL ( 3600 calls) fft : 0.17s CPU 0.17s WALL ( 666 calls) ffts : 0.03s CPU 0.04s WALL ( 172 calls) fftw : 66.17s CPU 67.15s WALL ( 631736 calls) interpolate : 0.07s CPU 0.08s WALL ( 172 calls) Parallel routines fft_scatter : 21.41s CPU 21.87s WALL ( 632574 calls) PWSCF : 1m58.74s CPU 2m 2.15s WALL This run was terminated on: 19:30:56 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=