Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:15:39 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 1083 168 Sum 2563 1507 433 85851 38781 5961 bravais-lattice index = 14 lattice parameter (alat) = 8.2673 a.u. unit-cell volume = 399.5553 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 8.267305 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Pd 18.00 106.42000 Pd( 1.00) Mn 15.00 54.93800 Mn( 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: 38781 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 278, 68) NL pseudopotentials 0.25 Mb ( 139, 116) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2387) G-vector shells 0.00 Mb ( 561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 278, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.24 Mb ( 116, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 55.99849, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 11.4 secs total energy = -742.78693911 Ry Harris-Foulkes estimate = -744.43309226 Ry estimated scf accuracy < 1.91291636 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.4 secs total energy = -742.17921846 Ry Harris-Foulkes estimate = -750.61411270 Ry estimated scf accuracy < 36.63933411 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 2.9 total cpu time spent up to now is 27.1 secs total energy = -744.20871980 Ry Harris-Foulkes estimate = -744.23837306 Ry estimated scf accuracy < 0.62424620 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 1.0 total cpu time spent up to now is 32.3 secs total energy = -744.18980329 Ry Harris-Foulkes estimate = -744.21567936 Ry estimated scf accuracy < 0.25818175 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.5 secs total energy = -744.19973171 Ry Harris-Foulkes estimate = -744.20003145 Ry estimated scf accuracy < 0.00506161 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-06, avg # of iterations = 2.7 total cpu time spent up to now is 43.7 secs total energy = -744.19796416 Ry Harris-Foulkes estimate = -744.20051510 Ry estimated scf accuracy < 0.01772728 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-06, avg # of iterations = 2.0 total cpu time spent up to now is 49.3 secs total energy = -744.19957353 Ry Harris-Foulkes estimate = -744.19971609 Ry estimated scf accuracy < 0.00218238 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 1.0 total cpu time spent up to now is 54.5 secs total energy = -744.19952812 Ry Harris-Foulkes estimate = -744.19961343 Ry estimated scf accuracy < 0.00057116 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.3 total cpu time spent up to now is 59.8 secs total energy = -744.19957752 Ry Harris-Foulkes estimate = -744.19958547 Ry estimated scf accuracy < 0.00006760 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 1.3 total cpu time spent up to now is 65.2 secs total energy = -744.19958220 Ry Harris-Foulkes estimate = -744.19958220 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 4.1 total cpu time spent up to now is 75.8 secs total energy = -744.19958251 Ry Harris-Foulkes estimate = -744.19958265 Ry estimated scf accuracy < 0.00000100 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 2.7 total cpu time spent up to now is 82.2 secs total energy = -744.19958260 Ry Harris-Foulkes estimate = -744.19958259 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 87.3 secs total energy = -744.19958259 Ry Harris-Foulkes estimate = -744.19958260 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 92.5 secs total energy = -744.19958258 Ry Harris-Foulkes estimate = -744.19958259 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 1.0 total cpu time spent up to now is 97.7 secs total energy = -744.19958258 Ry Harris-Foulkes estimate = -744.19958259 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 103.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -67.6519 -67.6519 -67.6412 -67.6412 -61.3650 -61.3650 -36.4963 -36.4963 -36.4584 -36.4584 -32.0390 -32.0390 -32.0390 -32.0390 -31.9879 -31.9879 -31.9879 -31.9879 -31.1408 -31.1408 -29.9360 -29.9360 -29.9360 -29.9360 4.3571 4.3571 11.3355 11.3355 11.3355 11.3355 11.3821 11.3821 12.2775 12.2775 12.2775 12.2775 14.3357 14.3357 14.3357 14.3357 14.5577 14.5577 15.6569 15.6569 15.6569 15.6569 15.6678 15.6678 16.1611 16.1611 16.1787 16.1787 16.1787 16.1787 17.1961 17.1961 17.1961 17.1961 18.7221 18.7221 18.9283 18.9283 18.9283 18.9283 22.4216 22.4216 22.7516 22.7516 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 0.0002 0.0002 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 0.0000 0.1750 ( 4828 PWs) bands (ev): -67.6514 -67.6514 -67.6417 -67.6417 -61.3571 -61.3571 -36.4943 -36.4943 -36.4601 -36.4601 -32.0381 -32.0381 -32.0365 -32.0365 -31.9904 -31.9904 -31.9896 -31.9896 -31.1392 -31.1392 -29.9365 -29.9365 -29.9355 -29.9355 4.5038 4.5038 11.1317 11.1317 11.3873 11.3873 11.4205 11.4205 12.4244 12.4244 12.4331 12.4331 14.2651 14.2651 14.3082 14.3082 14.5346 14.5346 15.1405 15.1405 15.2524 15.2524 15.3265 15.3265 16.2462 16.2462 16.3786 16.3786 16.4073 16.4073 17.1741 17.1741 17.1829 17.1829 18.9133 18.9133 19.0311 19.0311 19.2118 19.2118 21.4388 21.4388 22.4193 22.4193 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 0.0011 0.0011 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4828 PWs) bands (ev): -67.6498 -67.6498 -67.6432 -67.6432 -61.3569 -61.3569 -36.4894 -36.4894 -36.4653 -36.4653 -32.0340 -32.0340 -32.0300 -32.0300 -31.9978 -31.9978 -31.9965 -31.9965 -31.1357 -31.1357 -29.9381 -29.9381 -29.9347 -29.9347 4.8623 4.8623 10.7740 10.7740 11.5470 11.5470 11.5886 11.5886 12.7829 12.7829 12.8137 12.8137 13.9497 13.9497 14.0468 14.0468 14.1859 14.1859 14.3963 14.3963 14.6311 14.6311 14.6594 14.6594 16.4463 16.4463 16.4949 16.4949 17.1579 17.1579 17.1609 17.1609 17.1796 17.1796 18.3525 18.3525 19.1630 19.1630 19.1942 19.1942 21.5996 21.5996 22.0192 22.0192 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 0.0035 0.0035 0.0028 0.0028 0.0007 0.0007 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 ( 4844 PWs) bands (ev): -67.6477 -67.6477 -67.6453 -67.6453 -61.3581 -61.3581 -36.4819 -36.4819 -36.4731 -36.4731 -32.0249 -32.0249 -32.0205 -32.0205 -32.0082 -32.0082 -32.0081 -32.0081 -31.1330 -31.1330 -29.9394 -29.9394 -29.9340 -29.9340 5.1885 5.1885 10.5229 10.5229 11.7320 11.7320 11.7941 11.7941 13.1929 13.1929 13.2191 13.2191 13.4742 13.4742 13.7387 13.7387 13.8091 13.8091 13.9049 13.9049 14.1727 14.1727 14.4543 14.4543 16.4046 16.4046 16.4699 16.4699 17.1870 17.1870 17.2074 17.2074 17.2880 17.2880 17.8020 17.8020 19.2869 19.2869 19.2932 19.2932 21.6447 21.6447 21.7804 21.7804 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4828 PWs) bands (ev): -67.6514 -67.6514 -67.6417 -67.6417 -61.3571 -61.3571 -36.4943 -36.4943 -36.4601 -36.4601 -32.0381 -32.0381 -32.0365 -32.0365 -31.9904 -31.9904 -31.9896 -31.9896 -31.1392 -31.1392 -29.9365 -29.9365 -29.9355 -29.9355 4.5038 4.5038 11.1317 11.1317 11.3873 11.3873 11.4205 11.4205 12.4244 12.4244 12.4331 12.4331 14.2651 14.2651 14.3082 14.3082 14.5346 14.5346 15.1405 15.1405 15.2524 15.2524 15.3265 15.3265 16.2462 16.2462 16.3786 16.3786 16.4073 16.4073 17.1741 17.1741 17.1829 17.1829 18.9133 18.9133 19.0311 19.0311 19.2118 19.2118 21.4388 21.4388 22.4193 22.4193 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 0.0011 0.0011 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4837 PWs) bands (ev): -67.6512 -67.6512 -67.6418 -67.6418 -61.3580 -61.3580 -36.4939 -36.4939 -36.4606 -36.4606 -32.0427 -32.0427 -32.0314 -32.0314 -31.9952 -31.9952 -31.9858 -31.9858 -31.1387 -31.1387 -29.9363 -29.9363 -29.9359 -29.9359 4.5507 4.5507 10.8961 10.8961 11.5279 11.5279 11.5612 11.5612 12.3944 12.3944 12.5052 12.5052 14.2638 14.2638 14.2641 14.2641 14.4678 14.4678 14.8719 14.8719 15.6101 15.6101 15.6784 15.6784 15.7209 15.7209 16.0726 16.0726 16.5498 16.5498 17.1064 17.1064 17.1539 17.1539 18.9520 18.9520 19.1116 19.1116 19.1556 19.1556 22.0362 22.0362 22.1597 22.1597 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 0.1343 0.1343 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4829 PWs) bands (ev): -67.6501 -67.6501 -67.6429 -67.6429 -61.3570 -61.3570 -36.4904 -36.4904 -36.4643 -36.4643 -32.0439 -32.0439 -32.0233 -32.0233 -32.0041 -32.0041 -31.9869 -31.9869 -31.1359 -31.1359 -29.9374 -29.9374 -29.9353 -29.9353 4.8333 4.8333 10.6305 10.6305 11.6829 11.6829 11.7571 11.7571 12.6294 12.6294 12.7674 12.7674 13.8344 13.8344 14.1061 14.1061 14.2623 14.2623 14.4884 14.4884 14.8834 14.8834 15.0014 15.0014 15.9917 15.9917 16.5217 16.5217 16.9950 16.9950 17.0112 17.0112 17.0729 17.0729 18.4882 18.4882 18.9543 18.9543 19.2296 19.2296 21.5658 21.5658 22.2872 22.2872 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 0.9982 0.9982 0.9941 0.9941 0.6458 0.6458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4820 PWs) bands (ev): -67.6483 -67.6483 -67.6446 -67.6446 -61.3558 -61.3558 -36.4842 -36.4842 -36.4707 -36.4707 -32.0386 -32.0386 -32.0169 -32.0169 -32.0120 -32.0120 -31.9939 -31.9939 -31.1329 -31.1329 -29.9387 -29.9387 -29.9347 -29.9347 5.1675 5.1675 10.5869 10.5869 11.7054 11.7054 11.9333 11.9333 12.9450 12.9450 13.0460 13.0460 13.4206 13.4206 13.7946 13.7946 13.9877 13.9877 14.0386 14.0386 14.3212 14.3212 14.6692 14.6692 16.2256 16.2256 16.4354 16.4354 17.0209 17.0209 17.0650 17.0650 17.4750 17.4750 17.6920 17.6920 18.7179 18.7179 19.3062 19.3062 21.7740 21.7740 22.4529 22.4529 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 0.9881 0.9881 0.7641 0.7641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4823 PWs) bands (ev): -67.6468 -67.6468 -67.6461 -67.6461 -61.3560 -61.3560 -36.4787 -36.4787 -36.4763 -36.4763 -32.0310 -32.0310 -32.0245 -32.0245 -32.0054 -32.0054 -32.0016 -32.0016 -31.1320 -31.1320 -29.9391 -29.9391 -29.9344 -29.9344 5.2807 5.2807 10.6530 10.6530 11.6836 11.6836 11.8805 11.8805 12.9091 12.9091 13.3555 13.3555 13.4653 13.4653 13.6483 13.6483 13.8170 13.8170 13.9296 13.9296 14.1261 14.1261 14.4584 14.4584 16.2463 16.2463 16.4641 16.4641 16.9605 16.9605 17.1647 17.1647 17.2007 17.2007 18.0215 18.0215 18.6188 18.6188 19.1887 19.1887 21.6485 21.6485 22.5207 22.5207 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 0.0021 0.0021 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 0.1650-0.4082 ( 4831 PWs) bands (ev): -67.6489 -67.6489 -67.6441 -67.6441 -61.3570 -61.3570 -36.4861 -36.4861 -36.4688 -36.4688 -32.0380 -32.0380 -32.0185 -32.0185 -32.0111 -32.0111 -31.9929 -31.9929 -31.1338 -31.1338 -29.9384 -29.9384 -29.9348 -29.9348 5.0651 5.0651 10.6896 10.6896 11.6131 11.6131 11.8183 11.8183 12.7709 12.7709 13.1349 13.1349 13.6095 13.6095 13.7985 13.7985 13.9145 13.9145 14.2235 14.2235 14.3659 14.3659 14.7074 14.7074 16.0903 16.0903 16.7323 16.7323 16.9481 16.9481 17.1638 17.1638 17.6685 17.6685 18.0938 18.0938 18.6665 18.6665 19.0653 19.0653 21.4520 21.4520 22.2668 22.2668 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4818 PWs) bands (ev): -67.6505 -67.6505 -67.6425 -67.6425 -61.3561 -61.3561 -36.4916 -36.4916 -36.4629 -36.4629 -32.0404 -32.0404 -32.0289 -32.0289 -31.9988 -31.9988 -31.9888 -31.9888 -31.1370 -31.1370 -29.9372 -29.9372 -29.9352 -29.9352 4.7194 4.7194 10.8514 10.8514 11.4171 11.4171 11.6921 11.6921 12.5334 12.5334 12.7120 12.7120 14.1049 14.1049 14.1641 14.1641 14.4554 14.4554 14.5275 14.5275 14.7432 14.7432 15.0892 15.0892 15.9464 15.9464 16.8750 16.8750 16.8949 16.8949 17.0598 17.0598 17.2156 17.2156 18.7722 18.7722 18.8653 18.8653 19.3252 19.3252 21.3196 21.3196 21.5067 21.5067 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 0.8267 0.8267 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4828 PWs) bands (ev): -67.6498 -67.6498 -67.6432 -67.6432 -61.3569 -61.3569 -36.4894 -36.4894 -36.4653 -36.4653 -32.0340 -32.0340 -32.0300 -32.0300 -31.9978 -31.9978 -31.9965 -31.9965 -31.1357 -31.1357 -29.9381 -29.9381 -29.9347 -29.9347 4.8623 4.8623 10.7740 10.7740 11.5470 11.5470 11.5886 11.5886 12.7829 12.7829 12.8137 12.8137 13.9497 13.9497 14.0468 14.0468 14.1859 14.1859 14.3963 14.3963 14.6311 14.6311 14.6594 14.6594 16.4463 16.4463 16.4949 16.4949 17.1579 17.1579 17.1609 17.1609 17.1796 17.1796 18.3525 18.3525 19.1630 19.1630 19.1942 19.1942 21.5996 21.5996 22.0192 22.0192 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 0.0035 0.0035 0.0028 0.0028 0.0007 0.0007 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 ( 4829 PWs) bands (ev): -67.6501 -67.6501 -67.6429 -67.6429 -61.3570 -61.3570 -36.4904 -36.4904 -36.4643 -36.4643 -32.0439 -32.0439 -32.0233 -32.0233 -32.0041 -32.0041 -31.9869 -31.9869 -31.1359 -31.1359 -29.9374 -29.9374 -29.9353 -29.9353 4.8333 4.8333 10.6305 10.6305 11.6829 11.6829 11.7571 11.7571 12.6294 12.6294 12.7674 12.7674 13.8344 13.8344 14.1061 14.1061 14.2623 14.2623 14.4884 14.4884 14.8834 14.8834 15.0014 15.0014 15.9917 15.9917 16.5217 16.5217 16.9950 16.9950 17.0112 17.0112 17.0729 17.0729 18.4882 18.4882 18.9543 18.9543 19.2296 19.2296 21.5658 21.5658 22.2872 22.2872 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 0.9982 0.9982 0.9941 0.9941 0.6458 0.6458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4837 PWs) bands (ev): -67.6496 -67.6496 -67.6433 -67.6433 -61.3577 -61.3577 -36.4891 -36.4891 -36.4658 -36.4658 -32.0515 -32.0515 -32.0146 -32.0146 -32.0121 -32.0121 -31.9816 -31.9816 -31.1343 -31.1343 -29.9372 -29.9372 -29.9360 -29.9360 5.0008 5.0008 10.3539 10.3539 12.0519 12.0519 12.0807 12.0807 12.6813 12.6813 12.7709 12.7709 13.3548 13.3548 14.0082 14.0082 14.1294 14.1294 14.7449 14.7449 15.0807 15.0807 15.0986 15.0986 15.6129 15.6129 16.1942 16.1942 16.6362 16.6362 16.7925 16.7925 17.0274 17.0274 18.3669 18.3669 18.3676 18.3676 19.2170 19.2170 21.7667 21.7667 23.1732 23.1733 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 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4829 PWs) bands (ev): -67.6485 -67.6485 -67.6444 -67.6444 -61.3567 -61.3567 -36.4856 -36.4856 -36.4696 -36.4696 -32.0519 -32.0519 -32.0214 -32.0214 -32.0059 -32.0059 -31.9830 -31.9830 -31.1320 -31.1320 -29.9379 -29.9379 -29.9358 -29.9358 5.2460 5.2460 10.4051 10.4051 12.1223 12.1223 12.3118 12.3118 12.7079 12.7079 12.9223 12.9223 13.0860 13.0860 13.7849 13.7849 13.9436 13.9436 14.3838 14.3838 14.6634 14.6634 14.8844 14.8844 15.8777 15.8777 16.2511 16.2511 16.7200 16.7200 16.7676 16.7676 17.0325 17.0325 17.6237 17.6237 17.9005 17.9005 19.4936 19.4936 22.0185 22.0185 23.0046 23.0046 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 0.9726 0.9726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4837 PWs) bands (ev): -67.6471 -67.6471 -67.6458 -67.6458 -61.3574 -61.3574 -36.4801 -36.4801 -36.4753 -36.4753 -32.0442 -32.0442 -32.0299 -32.0299 -31.9980 -31.9980 -31.9915 -31.9915 -31.1308 -31.1308 -29.9383 -29.9383 -29.9356 -29.9356 5.3802 5.3802 10.8343 10.8343 11.5921 11.5921 12.2378 12.2378 12.5543 12.5543 13.1854 13.1854 13.3898 13.3898 13.7366 13.7366 13.9031 13.9031 14.1239 14.1239 14.1943 14.1943 14.4648 14.4648 16.1545 16.1545 16.2915 16.2915 16.7468 16.7468 17.0440 17.0440 17.0950 17.0950 17.3704 17.3704 17.6334 17.6334 19.6751 19.6751 22.6629 22.6629 23.4657 23.4657 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 0.9383 0.9383 0.2633 0.2633 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 ( 4840 PWs) bands (ev): -67.6474 -67.6474 -67.6455 -67.6455 -61.3577 -61.3577 -36.4812 -36.4812 -36.4740 -36.4740 -32.0389 -32.0389 -32.0267 -32.0267 -32.0043 -32.0043 -31.9930 -31.9930 -31.1316 -31.1316 -29.9384 -29.9384 -29.9353 -29.9353 5.2962 5.2962 10.9516 10.9516 11.5338 11.5338 11.8907 11.8907 12.6143 12.6143 13.4089 13.4089 13.4753 13.4753 13.6608 13.6608 13.7844 13.7844 13.9962 13.9962 14.2466 14.2466 14.4896 14.4896 16.1275 16.1275 16.6044 16.6044 16.8119 16.8119 17.2349 17.2349 17.3752 17.3752 17.5579 17.5579 17.9335 17.9335 19.4211 19.4211 22.2277 22.2277 22.8308 22.8308 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4831 PWs) bands (ev): -67.6489 -67.6489 -67.6441 -67.6441 -61.3570 -61.3570 -36.4861 -36.4861 -36.4688 -36.4688 -32.0380 -32.0380 -32.0185 -32.0185 -32.0111 -32.0111 -31.9929 -31.9929 -31.1338 -31.1338 -29.9384 -29.9384 -29.9348 -29.9348 5.0651 5.0651 10.6896 10.6896 11.6131 11.6131 11.8183 11.8183 12.7709 12.7709 13.1349 13.1349 13.6095 13.6095 13.7985 13.7985 13.9145 13.9145 14.2235 14.2235 14.3659 14.3659 14.7074 14.7074 16.0903 16.0903 16.7323 16.7323 16.9481 16.9481 17.1638 17.1638 17.6685 17.6685 18.0938 18.0938 18.6665 18.6665 19.0653 19.0653 21.4520 21.4520 22.2668 22.2668 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4844 PWs) bands (ev): -67.6477 -67.6477 -67.6453 -67.6453 -61.3581 -61.3581 -36.4819 -36.4819 -36.4731 -36.4731 -32.0249 -32.0249 -32.0205 -32.0205 -32.0082 -32.0082 -32.0081 -32.0081 -31.1330 -31.1330 -29.9394 -29.9394 -29.9340 -29.9340 5.1885 5.1885 10.5229 10.5229 11.7320 11.7320 11.7941 11.7941 13.1929 13.1929 13.2191 13.2191 13.4742 13.4742 13.7387 13.7387 13.8091 13.8091 13.9049 13.9049 14.1727 14.1727 14.4543 14.4543 16.4046 16.4046 16.4699 16.4699 17.1870 17.1870 17.2074 17.2074 17.2880 17.2880 17.8020 17.8020 19.2869 19.2869 19.2932 19.2932 21.6447 21.6447 21.7804 21.7804 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4820 PWs) bands (ev): -67.6483 -67.6483 -67.6446 -67.6446 -61.3558 -61.3558 -36.4842 -36.4842 -36.4707 -36.4707 -32.0386 -32.0386 -32.0169 -32.0169 -32.0120 -32.0120 -31.9939 -31.9939 -31.1329 -31.1329 -29.9387 -29.9387 -29.9347 -29.9347 5.1675 5.1675 10.5869 10.5869 11.7054 11.7054 11.9333 11.9333 12.9450 12.9450 13.0460 13.0460 13.4206 13.4206 13.7946 13.7946 13.9877 13.9877 14.0386 14.0386 14.3212 14.3212 14.6692 14.6692 16.2256 16.2256 16.4354 16.4354 17.0209 17.0209 17.0650 17.0650 17.4750 17.4750 17.6920 17.6920 18.7179 18.7179 19.3062 19.3062 21.7740 21.7740 22.4529 22.4529 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 0.9881 0.9881 0.7641 0.7641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4829 PWs) bands (ev): -67.6485 -67.6485 -67.6444 -67.6444 -61.3567 -61.3567 -36.4856 -36.4856 -36.4696 -36.4696 -32.0519 -32.0519 -32.0214 -32.0214 -32.0059 -32.0059 -31.9830 -31.9830 -31.1320 -31.1320 -29.9379 -29.9379 -29.9358 -29.9358 5.2460 5.2460 10.4051 10.4051 12.1223 12.1223 12.3118 12.3118 12.7079 12.7079 12.9223 12.9223 13.0860 13.0860 13.7849 13.7849 13.9436 13.9436 14.3838 14.3838 14.6634 14.6634 14.8844 14.8844 15.8777 15.8777 16.2511 16.2511 16.7200 16.7200 16.7676 16.7676 17.0325 17.0325 17.6237 17.6237 17.9005 17.9005 19.4936 19.4936 22.0185 22.0185 23.0046 23.0046 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 0.9726 0.9726 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 ( 4812 PWs) bands (ev): -67.6484 -67.6484 -67.6445 -67.6445 -61.3551 -61.3551 -36.4853 -36.4853 -36.4701 -36.4701 -32.0584 -32.0584 -32.0257 -32.0257 -32.0009 -32.0009 -31.9782 -31.9782 -31.1308 -31.1308 -29.9378 -29.9378 -29.9360 -29.9360 5.3643 5.3643 10.3414 10.3414 12.4750 12.4750 12.5820 12.5820 12.6657 12.6657 12.7372 12.7372 12.9720 12.9720 13.6484 13.6484 13.6890 13.6890 14.7729 14.7729 14.8074 14.8074 14.9477 14.9477 15.6141 15.6141 16.1263 16.1263 16.4979 16.4979 16.5905 16.5905 16.9212 16.9212 17.4467 17.4467 17.4540 17.4540 19.2401 19.2401 21.6173 21.6173 24.1417 24.1417 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 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 0.4949-0.6999 ( 4850 PWs) bands (ev): -67.6479 -67.6479 -67.6450 -67.6450 -61.3587 -61.3587 -36.4834 -36.4834 -36.4722 -36.4722 -32.0555 -32.0555 -32.0291 -32.0291 -31.9982 -31.9982 -31.9814 -31.9814 -31.1304 -31.1304 -29.9380 -29.9380 -29.9362 -29.9362 5.4219 5.4219 10.5422 10.5422 12.1045 12.1045 12.3691 12.3691 12.6564 12.6564 13.0500 13.0500 13.2177 13.2177 13.5955 13.5955 13.6839 13.6839 14.4326 14.4326 14.5478 14.5478 14.7423 14.7423 15.8928 15.8928 16.1628 16.1628 16.5715 16.5715 16.6557 16.6557 16.9710 16.9710 17.2782 17.2782 17.2974 17.2974 19.5169 19.5169 21.9982 21.9982 24.1939 24.1939 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 0.9997 0.9997 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 ( 4837 PWs) bands (ev): -67.6471 -67.6471 -67.6458 -67.6458 -61.3574 -61.3574 -36.4801 -36.4801 -36.4753 -36.4753 -32.0442 -32.0442 -32.0299 -32.0299 -31.9980 -31.9980 -31.9915 -31.9915 -31.1308 -31.1308 -29.9383 -29.9383 -29.9356 -29.9356 5.3802 5.3802 10.8343 10.8343 11.5921 11.5921 12.2378 12.2378 12.5543 12.5543 13.1854 13.1854 13.3898 13.3898 13.7366 13.7366 13.9031 13.9031 14.1239 14.1239 14.1943 14.1943 14.4648 14.4648 16.1545 16.1545 16.2915 16.2915 16.7468 16.7468 17.0440 17.0440 17.0950 17.0950 17.3704 17.3704 17.6334 17.6334 19.6751 19.6751 22.6629 22.6629 23.4657 23.4657 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 0.9383 0.9383 0.2633 0.2633 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 ( 4823 PWs) bands (ev): -67.6468 -67.6468 -67.6461 -67.6461 -61.3560 -61.3560 -36.4787 -36.4787 -36.4763 -36.4763 -32.0310 -32.0310 -32.0245 -32.0245 -32.0054 -32.0054 -32.0016 -32.0016 -31.1320 -31.1320 -29.9391 -29.9391 -29.9344 -29.9344 5.2807 5.2807 10.6530 10.6530 11.6836 11.6836 11.8805 11.8805 12.9091 12.9091 13.3555 13.3555 13.4653 13.4653 13.6483 13.6483 13.8170 13.8170 13.9296 13.9296 14.1261 14.1261 14.4584 14.4584 16.2463 16.2463 16.4641 16.4641 16.9605 16.9605 17.1647 17.1647 17.2007 17.2007 18.0215 18.0215 18.6188 18.6188 19.1887 19.1887 21.6485 21.6485 22.5207 22.5207 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 0.0021 0.0021 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 = 0.1429 0.2474-0.1750 ( 4829 PWs) bands (ev): -67.6501 -67.6501 -67.6429 -67.6429 -61.3570 -61.3570 -36.4904 -36.4904 -36.4643 -36.4643 -32.0439 -32.0439 -32.0233 -32.0233 -32.0041 -32.0041 -31.9869 -31.9869 -31.1359 -31.1359 -29.9374 -29.9374 -29.9353 -29.9353 4.8333 4.8333 10.6305 10.6305 11.6829 11.6829 11.7571 11.7571 12.6294 12.6294 12.7674 12.7674 13.8344 13.8344 14.1061 14.1061 14.2623 14.2623 14.4884 14.4884 14.8834 14.8834 15.0014 15.0014 15.9917 15.9917 16.5217 16.5217 16.9950 16.9950 17.0112 17.0112 17.0729 17.0729 18.4882 18.4882 18.9543 18.9543 19.2296 19.2296 21.5658 21.5658 22.2872 22.2872 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 0.9982 0.9982 0.9941 0.9941 0.6458 0.6458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4818 PWs) bands (ev): -67.6505 -67.6505 -67.6425 -67.6425 -61.3561 -61.3561 -36.4916 -36.4916 -36.4629 -36.4629 -32.0404 -32.0404 -32.0289 -32.0289 -31.9988 -31.9988 -31.9888 -31.9888 -31.1370 -31.1370 -29.9372 -29.9372 -29.9352 -29.9352 4.7194 4.7194 10.8514 10.8514 11.4171 11.4171 11.6921 11.6921 12.5334 12.5334 12.7120 12.7120 14.1049 14.1049 14.1641 14.1641 14.4554 14.4554 14.5275 14.5275 14.7432 14.7432 15.0892 15.0892 15.9464 15.9464 16.8750 16.8750 16.8949 16.8949 17.0598 17.0598 17.2156 17.2156 18.7722 18.7722 18.8653 18.8653 19.3252 19.3252 21.3196 21.3196 21.5067 21.5067 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 0.8267 0.8267 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4817 PWs) bands (ev): -67.6490 -67.6490 -67.6440 -67.6440 -61.3556 -61.3556 -36.4866 -36.4866 -36.4683 -36.4683 -32.0455 -32.0455 -32.0151 -32.0151 -32.0131 -32.0131 -31.9870 -31.9870 -31.1334 -31.1334 -29.9379 -29.9379 -29.9353 -29.9353 5.0992 5.0992 10.5410 10.5410 11.8670 11.8670 11.9703 11.9703 12.7123 12.7123 13.0065 13.0065 13.3980 13.3980 13.8260 13.8260 14.0982 14.0982 14.1791 14.1791 14.6536 14.6536 14.7728 14.7728 15.9591 15.9591 16.6406 16.6406 16.9128 16.9128 16.9479 16.9479 17.2857 17.2857 18.0400 18.0400 18.0875 18.0875 19.6328 19.6328 21.7313 21.7313 22.0820 22.0820 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4822 PWs) bands (ev): -67.6473 -67.6473 -67.6456 -67.6456 -61.3558 -61.3558 -36.4809 -36.4809 -36.4743 -36.4743 -32.0412 -32.0412 -32.0272 -32.0272 -32.0022 -32.0022 -31.9925 -31.9925 -31.1313 -31.1313 -29.9384 -29.9384 -29.9353 -29.9353 5.3240 5.3240 10.7948 10.7948 11.5964 11.5964 12.1030 12.1030 12.6716 12.6716 13.2454 13.2454 13.3938 13.3938 13.7234 13.7234 13.8460 13.8460 14.0162 14.0162 14.2710 14.2710 14.5239 14.5239 16.1305 16.1305 16.3915 16.3915 16.8803 16.8803 16.9919 16.9919 17.3074 17.3074 17.4494 17.4494 17.8099 17.8099 20.0241 20.0241 21.7993 21.7993 23.0661 23.0661 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4820 PWs) bands (ev): -67.6483 -67.6483 -67.6446 -67.6446 -61.3558 -61.3558 -36.4842 -36.4842 -36.4707 -36.4707 -32.0386 -32.0386 -32.0169 -32.0169 -32.0120 -32.0120 -31.9939 -31.9939 -31.1329 -31.1329 -29.9387 -29.9387 -29.9347 -29.9347 5.1675 5.1675 10.5869 10.5869 11.7054 11.7054 11.9333 11.9333 12.9450 12.9450 13.0460 13.0460 13.4206 13.4206 13.7946 13.7946 13.9877 13.9877 14.0386 14.0386 14.3212 14.3212 14.6692 14.6692 16.2256 16.2256 16.4354 16.4354 17.0209 17.0209 17.0650 17.0650 17.4750 17.4750 17.6920 17.6920 18.7179 18.7179 19.3062 19.3062 21.7740 21.7740 22.4529 22.4529 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 0.9881 0.9881 0.7641 0.7641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4831 PWs) bands (ev): -67.6489 -67.6489 -67.6441 -67.6441 -61.3570 -61.3570 -36.4861 -36.4861 -36.4688 -36.4688 -32.0380 -32.0380 -32.0185 -32.0185 -32.0111 -32.0111 -31.9929 -31.9929 -31.1338 -31.1338 -29.9384 -29.9384 -29.9348 -29.9348 5.0651 5.0651 10.6896 10.6896 11.6131 11.6131 11.8183 11.8183 12.7709 12.7709 13.1349 13.1349 13.6095 13.6095 13.7985 13.7985 13.9145 13.9145 14.2235 14.2235 14.3659 14.3659 14.7074 14.7074 16.0903 16.0903 16.7323 16.7323 16.9481 16.9481 17.1638 17.1638 17.6685 17.6685 18.0938 18.0938 18.6665 18.6665 19.0653 19.0653 21.4520 21.4520 22.2668 22.2668 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4817 PWs) bands (ev): -67.6490 -67.6490 -67.6440 -67.6440 -61.3556 -61.3556 -36.4866 -36.4866 -36.4683 -36.4683 -32.0455 -32.0455 -32.0151 -32.0151 -32.0131 -32.0131 -31.9870 -31.9870 -31.1334 -31.1334 -29.9379 -29.9379 -29.9353 -29.9353 5.0992 5.0992 10.5410 10.5410 11.8670 11.8670 11.9703 11.9703 12.7123 12.7123 13.0065 13.0065 13.3980 13.3980 13.8260 13.8260 14.0982 14.0982 14.1791 14.1791 14.6536 14.6536 14.7728 14.7728 15.9591 15.9591 16.6406 16.6406 16.9128 16.9128 16.9479 16.9479 17.2857 17.2857 18.0400 18.0400 18.0875 18.0875 19.6328 19.6328 21.7313 21.7313 22.0820 22.0820 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4829 PWs) bands (ev): -67.6485 -67.6485 -67.6444 -67.6444 -61.3567 -61.3567 -36.4856 -36.4856 -36.4696 -36.4696 -32.0519 -32.0519 -32.0214 -32.0214 -32.0059 -32.0059 -31.9830 -31.9830 -31.1320 -31.1320 -29.9379 -29.9379 -29.9358 -29.9358 5.2460 5.2460 10.4051 10.4051 12.1223 12.1223 12.3118 12.3118 12.7079 12.7079 12.9223 12.9223 13.0860 13.0860 13.7849 13.7849 13.9436 13.9436 14.3838 14.3838 14.6634 14.6634 14.8844 14.8844 15.8777 15.8777 16.2511 16.2511 16.7200 16.7200 16.7676 16.7676 17.0325 17.0325 17.6237 17.6237 17.9005 17.9005 19.4936 19.4936 22.0185 22.0185 23.0046 23.0046 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 0.9726 0.9726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4843 PWs) bands (ev): -67.6477 -67.6477 -67.6452 -67.6452 -61.3580 -61.3580 -36.4827 -36.4827 -36.4727 -36.4727 -32.0515 -32.0515 -32.0286 -32.0286 -31.9992 -31.9992 -31.9845 -31.9845 -31.1307 -31.1307 -29.9379 -29.9379 -29.9361 -29.9361 5.3896 5.3896 10.6195 10.6195 11.8878 11.8878 12.4200 12.4200 12.6286 12.6286 13.0883 13.0883 13.2111 13.2111 13.7161 13.7161 13.7916 13.7916 14.1713 14.1713 14.4830 14.4830 14.6612 14.6612 15.9588 15.9588 16.1899 16.1899 16.6740 16.6740 16.7458 16.7458 17.0484 17.0484 17.2380 17.2380 17.4935 17.4935 20.0006 20.0006 22.2545 22.2545 23.1200 23.1200 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 0.9166 0.9166 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 ( 4824 PWs) bands (ev): -67.6467 -67.6467 -67.6462 -67.6462 -61.3559 -61.3559 -36.4786 -36.4786 -36.4768 -36.4768 -32.0449 -32.0449 -32.0334 -32.0334 -31.9941 -31.9941 -31.9916 -31.9916 -31.1303 -31.1303 -29.9378 -29.9378 -29.9362 -29.9362 5.4218 5.4218 11.0795 11.0795 11.3360 11.3360 12.3318 12.3318 12.5951 12.5951 13.2527 13.2527 13.3697 13.3697 13.7358 13.7358 13.8730 13.8730 13.9903 13.9903 14.2507 14.2507 14.3790 14.3790 16.1089 16.1089 16.2147 16.2147 16.7488 16.7488 16.9619 16.9619 16.9965 16.9965 17.1276 17.1276 17.4733 17.4733 20.5327 20.5327 22.5568 22.5568 23.3503 23.3503 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 0.9998 0.9998 0.9980 0.9980 0.0316 0.0316 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): -67.6473 -67.6473 -67.6456 -67.6456 -61.3558 -61.3558 -36.4809 -36.4809 -36.4743 -36.4743 -32.0412 -32.0412 -32.0272 -32.0272 -32.0022 -32.0022 -31.9925 -31.9925 -31.1313 -31.1313 -29.9384 -29.9384 -29.9353 -29.9353 5.3240 5.3240 10.7948 10.7948 11.5964 11.5964 12.1030 12.1030 12.6716 12.6716 13.2454 13.2454 13.3938 13.3938 13.7234 13.7234 13.8460 13.8460 14.0162 14.0162 14.2710 14.2710 14.5239 14.5239 16.1305 16.1305 16.3915 16.3915 16.8803 16.8803 16.9919 16.9919 17.3074 17.3074 17.4494 17.4494 17.8099 17.8099 20.0241 20.0241 21.7993 21.7993 23.0661 23.0661 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4823 PWs) bands (ev): -67.6468 -67.6468 -67.6461 -67.6461 -61.3560 -61.3560 -36.4787 -36.4787 -36.4763 -36.4763 -32.0310 -32.0310 -32.0245 -32.0245 -32.0054 -32.0054 -32.0016 -32.0016 -31.1320 -31.1320 -29.9391 -29.9391 -29.9344 -29.9344 5.2807 5.2807 10.6530 10.6530 11.6836 11.6836 11.8805 11.8805 12.9091 12.9091 13.3555 13.3555 13.4653 13.4653 13.6483 13.6483 13.8170 13.8170 13.9296 13.9296 14.1261 14.1261 14.4584 14.4584 16.2463 16.2463 16.4641 16.4641 16.9605 16.9605 17.1647 17.1647 17.2007 17.2007 18.0215 18.0215 18.6188 18.6188 19.1887 19.1887 21.6485 21.6485 22.5207 22.5207 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 0.0021 0.0021 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 = 0.1429-0.5774 0.4666 ( 4822 PWs) bands (ev): -67.6473 -67.6473 -67.6456 -67.6456 -61.3558 -61.3558 -36.4809 -36.4809 -36.4743 -36.4743 -32.0412 -32.0412 -32.0272 -32.0272 -32.0022 -32.0022 -31.9925 -31.9925 -31.1313 -31.1313 -29.9384 -29.9384 -29.9353 -29.9353 5.3240 5.3240 10.7948 10.7948 11.5964 11.5964 12.1030 12.1030 12.6716 12.6716 13.2454 13.2454 13.3938 13.3938 13.7234 13.7234 13.8460 13.8460 14.0162 14.0162 14.2710 14.2710 14.5239 14.5239 16.1305 16.1305 16.3915 16.3915 16.8803 16.8803 16.9919 16.9919 17.3074 17.3074 17.4494 17.4494 17.8099 17.8099 20.0241 20.0241 21.7993 21.7993 23.0661 23.0661 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4843 PWs) bands (ev): -67.6477 -67.6477 -67.6452 -67.6452 -61.3580 -61.3580 -36.4827 -36.4827 -36.4727 -36.4727 -32.0515 -32.0515 -32.0286 -32.0286 -31.9992 -31.9992 -31.9845 -31.9845 -31.1307 -31.1307 -29.9379 -29.9379 -29.9361 -29.9361 5.3896 5.3896 10.6195 10.6195 11.8878 11.8878 12.4200 12.4200 12.6286 12.6286 13.0883 13.0883 13.2111 13.2111 13.7161 13.7161 13.7916 13.7916 14.1713 14.1713 14.4830 14.4830 14.6612 14.6612 15.9588 15.9588 16.1899 16.1899 16.6740 16.6740 16.7458 16.7458 17.0484 17.0484 17.2380 17.2380 17.4935 17.4935 20.0006 20.0006 22.2545 22.2545 23.1200 23.1200 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 0.9166 0.9166 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 ( 4850 PWs) bands (ev): -67.6479 -67.6479 -67.6450 -67.6450 -61.3587 -61.3587 -36.4834 -36.4834 -36.4722 -36.4722 -32.0555 -32.0555 -32.0291 -32.0291 -31.9982 -31.9982 -31.9814 -31.9814 -31.1304 -31.1304 -29.9380 -29.9380 -29.9362 -29.9362 5.4219 5.4219 10.5422 10.5422 12.1045 12.1045 12.3691 12.3691 12.6564 12.6564 13.0500 13.0500 13.2177 13.2177 13.5955 13.5955 13.6839 13.6839 14.4326 14.4326 14.5478 14.5478 14.7423 14.7423 15.8928 15.8928 16.1628 16.1628 16.5715 16.5715 16.6557 16.6557 16.9710 16.9710 17.2782 17.2782 17.2974 17.2974 19.5169 19.5169 21.9982 21.9982 24.1939 24.1939 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 0.9997 0.9997 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 ( 4837 PWs) bands (ev): -67.6471 -67.6471 -67.6458 -67.6458 -61.3574 -61.3574 -36.4801 -36.4801 -36.4753 -36.4753 -32.0442 -32.0442 -32.0299 -32.0299 -31.9980 -31.9980 -31.9915 -31.9915 -31.1308 -31.1308 -29.9383 -29.9383 -29.9356 -29.9356 5.3802 5.3802 10.8343 10.8343 11.5921 11.5921 12.2378 12.2378 12.5543 12.5543 13.1854 13.1854 13.3898 13.3898 13.7366 13.7366 13.9031 13.9031 14.1239 14.1239 14.1943 14.1943 14.4648 14.4648 16.1545 16.1545 16.2915 16.2915 16.7468 16.7468 17.0440 17.0440 17.0950 17.0950 17.3704 17.3704 17.6334 17.6334 19.6751 19.6751 22.6629 22.6629 23.4657 23.4657 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 0.9383 0.9383 0.2633 0.2633 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 ( 4822 PWs) bands (ev): -67.6473 -67.6473 -67.6456 -67.6456 -61.3558 -61.3558 -36.4809 -36.4809 -36.4743 -36.4743 -32.0412 -32.0412 -32.0272 -32.0272 -32.0022 -32.0022 -31.9925 -31.9925 -31.1313 -31.1313 -29.9384 -29.9384 -29.9353 -29.9353 5.3240 5.3240 10.7948 10.7948 11.5964 11.5964 12.1030 12.1030 12.6716 12.6716 13.2454 13.2454 13.3938 13.3938 13.7234 13.7234 13.8460 13.8460 14.0162 14.0162 14.2710 14.2710 14.5239 14.5239 16.1305 16.1305 16.3915 16.3915 16.8803 16.8803 16.9919 16.9919 17.3074 17.3074 17.4494 17.4494 17.8099 17.8099 20.0241 20.0241 21.7993 21.7993 23.0661 23.0661 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4840 PWs) bands (ev): -67.6474 -67.6474 -67.6455 -67.6455 -61.3577 -61.3577 -36.4812 -36.4812 -36.4740 -36.4740 -32.0389 -32.0389 -32.0267 -32.0267 -32.0043 -32.0043 -31.9930 -31.9930 -31.1316 -31.1316 -29.9384 -29.9384 -29.9353 -29.9353 5.2962 5.2962 10.9516 10.9516 11.5338 11.5338 11.8907 11.8907 12.6143 12.6143 13.4089 13.4089 13.4753 13.4753 13.6608 13.6608 13.7844 13.7844 13.9962 13.9962 14.2466 14.2466 14.4896 14.4896 16.1275 16.1275 16.6044 16.6044 16.8119 16.8119 17.2349 17.2349 17.3752 17.3752 17.5579 17.5579 17.9335 17.9335 19.4211 19.4211 22.2277 22.2277 22.8308 22.8308 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4824 PWs) bands (ev): -67.6467 -67.6467 -67.6462 -67.6462 -61.3559 -61.3559 -36.4786 -36.4786 -36.4768 -36.4768 -32.0449 -32.0449 -32.0334 -32.0334 -31.9941 -31.9941 -31.9916 -31.9916 -31.1303 -31.1303 -29.9378 -29.9378 -29.9362 -29.9362 5.4218 5.4218 11.0795 11.0795 11.3360 11.3360 12.3318 12.3318 12.5951 12.5951 13.2527 13.2527 13.3697 13.3697 13.7358 13.7358 13.8730 13.8730 13.9903 13.9903 14.2507 14.2507 14.3790 14.3790 16.1089 16.1089 16.2147 16.2147 16.7488 16.7488 16.9619 16.9619 16.9965 16.9965 17.1276 17.1276 17.4733 17.4733 20.5327 20.5327 22.5568 22.5568 23.3503 23.3503 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 0.9998 0.9998 0.9980 0.9980 0.0316 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.0810 ev ! total energy = -744.19958258 Ry Harris-Foulkes estimate = -744.19958258 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.49232359 Ry hartree contribution = 185.59632128 Ry xc contribution = -96.00891179 Ry ewald contribution = -525.29423069 Ry smearing contrib. (-TS) = -0.00043779 Ry convergence has been achieved in 16 iterations Writing output data file MnAsPd2.save init_run : 2.04s CPU 2.18s WALL ( 1 calls) electrons : 98.50s CPU 100.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.86s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.35s CPU 83.68s WALL ( 16 calls) sum_band : 15.06s CPU 15.22s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.09s WALL ( 17 calls) newd : 0.90s CPU 0.94s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.24s WALL ( 1452 calls) cegterg : 79.18s CPU 80.17s WALL ( 704 calls) Called by sum_band: sum_band:bec : 1.62s CPU 1.64s WALL ( 704 calls) addusdens : 0.57s CPU 0.57s WALL ( 16 calls) Called by *egterg: h_psi : 56.53s CPU 57.35s WALL ( 2128 calls) s_psi : 1.96s CPU 1.98s WALL ( 2128 calls) g_psi : 0.13s CPU 0.11s WALL ( 1380 calls) cdiaghg : 14.30s CPU 14.47s WALL ( 2084 calls) cegterg:over : 2.44s CPU 2.43s WALL ( 1380 calls) cegterg:upda : 1.66s CPU 1.73s WALL ( 1380 calls) cegterg:last : 0.83s CPU 0.86s WALL ( 706 calls) cdiaghg:chol : 0.89s CPU 0.86s WALL ( 2084 calls) cdiaghg:inve : 0.47s CPU 0.51s WALL ( 2084 calls) cdiaghg:para : 0.90s CPU 0.92s WALL ( 4168 calls) Called by h_psi: h_psi:vloc : 50.82s CPU 51.50s WALL ( 2128 calls) h_psi:vnl : 5.49s CPU 5.61s WALL ( 2128 calls) add_vuspsi : 2.78s CPU 2.84s WALL ( 2128 calls) General routines calbec : 3.66s CPU 3.75s WALL ( 2832 calls) fft : 0.19s CPU 0.19s WALL ( 511 calls) ffts : 0.03s CPU 0.03s WALL ( 132 calls) fftw : 57.40s CPU 58.17s WALL ( 549180 calls) interpolate : 0.09s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 20.87s CPU 21.00s WALL ( 549823 calls) PWSCF : 1m44.62s CPU 1m48.46s WALL This run was terminated on: 13:17:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=