Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 56 41 12 1657 1049 165 Max 57 42 13 1660 1065 168 Sum 2017 1495 433 59679 38013 5961 bravais-lattice index = 14 lattice parameter (alat) = 8.2179 a.u. unit-cell volume = 392.4297 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 8.217864 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38013 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 268, 46) NL pseudopotentials 0.21 Mb ( 134, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1659) G-vector shells 0.00 Mb ( 436) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 268, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.14 Mb ( 102, 2, 46) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 37.99659, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 13.9 secs total energy = -440.71907770 Ry Harris-Foulkes estimate = -441.02569476 Ry estimated scf accuracy < 0.41026954 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 21.7 secs total energy = -440.66884514 Ry Harris-Foulkes estimate = -441.14232646 Ry estimated scf accuracy < 1.21389881 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.6 total cpu time spent up to now is 28.5 secs total energy = -440.80524791 Ry Harris-Foulkes estimate = -441.03686121 Ry estimated scf accuracy < 1.56607011 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.2 total cpu time spent up to now is 34.0 secs total energy = -440.91172654 Ry Harris-Foulkes estimate = -440.91921568 Ry estimated scf accuracy < 0.02849360 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-05, avg # of iterations = 3.0 total cpu time spent up to now is 40.6 secs total energy = -440.91717066 Ry Harris-Foulkes estimate = -440.91795440 Ry estimated scf accuracy < 0.00301637 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-06, avg # of iterations = 2.4 total cpu time spent up to now is 46.7 secs total energy = -440.91758125 Ry Harris-Foulkes estimate = -440.91762254 Ry estimated scf accuracy < 0.00008315 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 3.8 total cpu time spent up to now is 54.8 secs total energy = -440.91761349 Ry Harris-Foulkes estimate = -440.91761559 Ry estimated scf accuracy < 0.00000694 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 60.3 secs total energy = -440.91761377 Ry Harris-Foulkes estimate = -440.91761503 Ry estimated scf accuracy < 0.00000409 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 65.2 secs total energy = -440.91761442 Ry Harris-Foulkes estimate = -440.91761462 Ry estimated scf accuracy < 0.00000084 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.2 total cpu time spent up to now is 70.6 secs total energy = -440.91761453 Ry Harris-Foulkes estimate = -440.91761454 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-11, avg # of iterations = 4.0 total cpu time spent up to now is 79.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4693 PWs) bands (ev): -68.1381 -68.1381 -37.9146 -37.9146 -36.7111 -36.7111 -36.7111 -36.7111 -4.1463 -4.1463 -4.1463 -4.1463 -3.7107 -3.7107 -3.6797 -3.6797 -3.6797 -3.6797 1.6416 1.6416 6.2663 6.2663 6.2663 6.2663 6.9612 6.9612 7.4103 7.4103 7.4103 7.4103 10.1128 10.1128 10.1128 10.1128 10.3731 10.3731 10.8506 10.8506 10.8506 10.8506 14.4102 14.4102 14.8444 14.8444 15.7753 15.7753 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 0.5709 0.5709 0.5709 0.5709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4765 PWs) bands (ev): -68.1457 -68.1457 -37.9148 -37.9148 -36.7114 -36.7114 -36.7113 -36.7113 -4.1474 -4.1466 -4.1466 -4.1450 -3.7105 -3.7105 -3.6802 -3.6800 -3.6800 -3.6770 1.8717 1.8717 6.2604 6.2715 6.2715 6.3716 6.9960 6.9960 7.4138 7.4310 7.4310 7.5838 9.9416 9.9416 10.0307 10.0517 10.2496 10.2496 10.5943 10.5943 10.6099 10.6322 13.1055 13.1055 14.6270 14.6270 15.0504 15.0504 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 0.9982 0.9917 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 0.0000 0.3499 ( 4744 PWs) bands (ev): -68.1435 -68.1435 -37.9149 -37.9149 -36.7117 -36.7117 -36.7114 -36.7114 -4.1473 -4.1472 -4.1472 -4.1443 -3.7102 -3.7102 -3.6805 -3.6805 -3.6779 -3.6740 2.4987 2.4987 6.2484 6.2484 6.3471 6.4884 7.1416 7.1416 7.5008 7.5008 7.6616 7.9173 9.4061 9.4061 9.7914 9.8790 9.8970 9.8970 10.2093 10.2093 10.2101 10.2201 11.0296 11.0296 14.6589 14.6589 14.7778 14.7779 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 0.0011 0.0011 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4729 PWs) bands (ev): -68.1415 -68.1415 -37.9150 -37.9150 -36.7119 -36.7119 -36.7114 -36.7114 -4.1478 -4.1478 -4.1462 -4.1449 -3.7101 -3.7101 -3.6810 -3.6810 -3.6747 -3.6730 3.2037 3.2037 6.2218 6.2218 6.4561 6.5179 7.2514 7.2514 7.4581 7.4581 8.1056 8.2732 8.6827 8.6827 9.3461 9.4129 9.4129 9.4504 9.9811 9.9811 10.0249 10.0300 10.2117 10.2117 14.5763 14.5764 14.7122 14.7122 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 0.9988 0.9983 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4765 PWs) bands (ev): -68.1457 -68.1457 -37.9148 -37.9148 -36.7114 -36.7114 -36.7113 -36.7113 -4.1474 -4.1466 -4.1466 -4.1450 -3.7105 -3.7105 -3.6802 -3.6800 -3.6800 -3.6770 1.8717 1.8717 6.2604 6.2715 6.2715 6.3716 6.9960 6.9960 7.4138 7.4310 7.4310 7.5838 9.9416 9.9416 10.0307 10.0517 10.2496 10.2496 10.5943 10.5943 10.6099 10.6322 13.1055 13.1055 14.6270 14.6270 15.0503 15.0504 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 0.9982 0.9917 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 0.1650 0.1166 ( 4749 PWs) bands (ev): -68.1440 -68.1440 -37.9148 -37.9148 -36.7114 -36.7114 -36.7113 -36.7113 -4.1475 -4.1475 -4.1453 -4.1453 -3.7105 -3.7105 -3.6806 -3.6806 -3.6776 -3.6776 1.9479 1.9479 6.1794 6.1794 6.4102 6.4102 7.0127 7.0127 7.4183 7.4183 7.5563 7.5563 9.9164 9.9164 10.0108 10.0108 10.2511 10.2511 10.3006 10.3006 10.8276 10.8276 13.6642 13.6642 13.9517 13.9517 14.2551 14.2551 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 0.9996 0.9996 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 0.1650 0.2916 ( 4741 PWs) bands (ev): -68.1431 -68.1431 -37.9149 -37.9149 -36.7116 -36.7116 -36.7114 -36.7114 -4.1479 -4.1478 -4.1461 -4.1442 -3.7104 -3.7103 -3.6805 -3.6804 -3.6773 -3.6748 2.4431 2.4460 6.1036 6.1044 6.5081 6.5418 7.0859 7.1753 7.5067 7.5207 7.6580 7.8260 9.4461 9.5385 9.8158 9.8234 9.8741 9.9538 10.1325 10.1668 10.5810 10.5872 11.8137 11.8179 13.3920 13.4947 13.6966 13.7102 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 0.2380 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4740 PWs) bands (ev): -68.1427 -68.1427 -37.9151 -37.9150 -36.7119 -36.7119 -36.7115 -36.7115 -4.1482 -4.1482 -4.1464 -4.1441 -3.7104 -3.7100 -3.6806 -3.6804 -3.6753 -3.6734 3.1536 3.1618 6.1141 6.1237 6.5575 6.5668 7.2167 7.3615 7.4361 7.5778 8.0120 8.1863 8.6777 8.6844 9.4556 9.5129 9.5634 9.7043 9.9958 10.0379 10.1719 10.1916 10.4651 10.4740 13.1345 13.2444 13.5579 13.6241 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 0.9999 0.9969 0.0170 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4739 PWs) bands (ev): -68.1424 -68.1424 -37.9151 -37.9151 -36.7120 -36.7119 -36.7115 -36.7115 -4.1487 -4.1482 -4.1451 -4.1451 -3.7104 -3.7098 -3.6807 -3.6803 -3.6744 -3.6734 3.4474 3.4594 6.2552 6.2602 6.4911 6.5244 7.1470 7.2603 7.4306 7.4417 8.2589 8.2786 8.3868 8.5331 9.3273 9.3489 9.3998 9.4365 9.9539 9.9849 10.0307 10.0323 10.2526 10.2863 12.8815 12.9481 13.9121 13.9840 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 0.9999 0.9982 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4745 PWs) bands (ev): -68.1434 -68.1434 -37.9150 -37.9150 -36.7118 -36.7118 -36.7115 -36.7115 -4.1480 -4.1479 -4.1464 -4.1442 -3.7103 -3.7100 -3.6803 -3.6802 -3.6769 -3.6735 2.9144 2.9225 6.1638 6.2800 6.4491 6.5131 7.1797 7.2693 7.5096 7.5142 7.8958 8.1062 8.8287 8.9466 9.5716 9.6135 9.7202 9.7614 10.0289 10.0492 10.0948 10.1204 10.9388 10.9775 12.6945 12.7464 14.5579 14.6449 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 0.9984 0.9931 0.8337 0.4321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4763 PWs) bands (ev): -68.1455 -68.1455 -37.9149 -37.9149 -36.7116 -36.7116 -36.7114 -36.7114 -4.1478 -4.1469 -4.1468 -4.1443 -3.7103 -3.7103 -3.6805 -3.6797 -3.6791 -3.6753 2.2349 2.2379 6.1771 6.2772 6.3521 6.4685 7.0361 7.1193 7.4368 7.4915 7.5706 7.7652 9.6118 9.6957 9.9129 9.9163 10.1091 10.1449 10.1508 10.2109 10.4404 10.4603 12.4607 12.5043 12.8045 12.9343 15.2640 15.3154 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 0.6356 0.1119 0.0757 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4744 PWs) bands (ev): -68.1435 -68.1435 -37.9149 -37.9149 -36.7117 -36.7117 -36.7114 -36.7114 -4.1473 -4.1472 -4.1472 -4.1443 -3.7102 -3.7102 -3.6805 -3.6805 -3.6779 -3.6740 2.4987 2.4987 6.2484 6.2484 6.3471 6.4884 7.1416 7.1416 7.5008 7.5008 7.6616 7.9173 9.4061 9.4061 9.7914 9.8790 9.8970 9.8970 10.2093 10.2093 10.2101 10.2201 11.0296 11.0296 14.6589 14.6589 14.7778 14.7778 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 0.0011 0.0011 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4741 PWs) bands (ev): -68.1431 -68.1431 -37.9149 -37.9149 -36.7116 -36.7116 -36.7114 -36.7114 -4.1479 -4.1478 -4.1461 -4.1442 -3.7104 -3.7103 -3.6805 -3.6804 -3.6773 -3.6748 2.4431 2.4460 6.1036 6.1044 6.5081 6.5418 7.0859 7.1753 7.5067 7.5207 7.6580 7.8260 9.4461 9.5385 9.8158 9.8234 9.8741 9.9538 10.1326 10.1668 10.5810 10.5872 11.8137 11.8179 13.3920 13.4947 13.6966 13.7102 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 0.2380 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4732 PWs) bands (ev): -68.1420 -68.1420 -37.9150 -37.9150 -36.7117 -36.7117 -36.7115 -36.7115 -4.1486 -4.1486 -4.1447 -4.1447 -3.7105 -3.7105 -3.6806 -3.6806 -3.6745 -3.6745 2.7810 2.7810 5.8713 5.8713 6.6964 6.6964 7.1781 7.1781 7.6992 7.6992 7.7719 7.7719 9.2362 9.2362 9.6874 9.6874 9.7771 9.7771 10.2004 10.2004 10.8088 10.8088 12.1256 12.1256 12.4744 12.4744 12.5623 12.5623 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4746 PWs) bands (ev): -68.1433 -68.1433 -37.9151 -37.9151 -36.7119 -36.7119 -36.7116 -36.7116 -4.1492 -4.1487 -4.1460 -4.1437 -3.7108 -3.7102 -3.6810 -3.6798 -3.6734 -3.6733 3.3708 3.3784 5.7617 5.7811 6.7227 6.8038 7.2235 7.3298 7.6607 7.8069 8.0383 8.0842 8.6327 8.6441 9.5570 9.6060 9.6265 9.7539 10.1369 10.1683 10.4729 10.4821 10.9126 10.9320 11.8903 12.0015 12.1780 12.2336 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 0.1852 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4745 PWs) bands (ev): -68.1429 -68.1429 -37.9152 -37.9151 -36.7120 -36.7119 -36.7117 -36.7116 -4.1491 -4.1491 -4.1458 -4.1438 -3.7109 -3.7098 -3.6809 -3.6784 -3.6749 -3.6728 3.7637 3.7808 5.9643 6.0604 6.6501 6.7800 7.0357 7.3034 7.5090 7.5656 8.0812 8.1278 8.5179 8.7476 9.2264 9.4390 9.4947 9.5501 10.0133 10.0539 10.0813 10.1252 10.3443 10.3993 11.6368 11.6980 12.5915 12.6688 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 0.9995 0.9902 0.9312 0.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4730 PWs) bands (ev): -68.1415 -68.1415 -37.9151 -37.9151 -36.7119 -36.7118 -36.7116 -36.7116 -4.1491 -4.1486 -4.1450 -4.1446 -3.7106 -3.7097 -3.6804 -3.6785 -3.6766 -3.6731 3.4951 3.5120 6.2859 6.3575 6.4870 6.5112 7.0871 7.2964 7.4570 7.4673 8.2006 8.2334 8.2846 8.5589 9.3289 9.4411 9.5471 9.5645 9.9720 10.0094 10.0168 10.0525 10.8749 10.9071 11.4995 11.5423 13.4640 13.5556 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 0.9996 0.9994 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4745 PWs) bands (ev): -68.1434 -68.1434 -37.9150 -37.9150 -36.7118 -36.7118 -36.7115 -36.7115 -4.1480 -4.1479 -4.1464 -4.1442 -3.7103 -3.7100 -3.6803 -3.6802 -3.6769 -3.6735 2.9144 2.9225 6.1638 6.2800 6.4491 6.5131 7.1797 7.2693 7.5096 7.5142 7.8958 8.1062 8.8287 8.9466 9.5716 9.6135 9.7202 9.7614 10.0289 10.0492 10.0948 10.1204 10.9388 10.9775 12.6945 12.7464 14.5579 14.6449 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 0.9984 0.9931 0.8337 0.4321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4729 PWs) bands (ev): -68.1415 -68.1415 -37.9150 -37.9150 -36.7119 -36.7119 -36.7114 -36.7114 -4.1478 -4.1478 -4.1462 -4.1449 -3.7101 -3.7101 -3.6810 -3.6810 -3.6747 -3.6730 3.2037 3.2037 6.2218 6.2218 6.4561 6.5179 7.2514 7.2514 7.4581 7.4581 8.1056 8.2732 8.6827 8.6827 9.3461 9.4129 9.4129 9.4504 9.9811 9.9811 10.0249 10.0300 10.2117 10.2117 14.5763 14.5764 14.7121 14.7122 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 0.9988 0.9983 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4740 PWs) bands (ev): -68.1427 -68.1427 -37.9151 -37.9150 -36.7119 -36.7119 -36.7115 -36.7115 -4.1482 -4.1482 -4.1464 -4.1441 -3.7104 -3.7100 -3.6806 -3.6804 -3.6753 -3.6734 3.1536 3.1618 6.1141 6.1237 6.5575 6.5668 7.2167 7.3615 7.4361 7.5778 8.0120 8.1863 8.6778 8.6844 9.4556 9.5129 9.5634 9.7043 9.9958 10.0379 10.1719 10.1916 10.4651 10.4740 13.1345 13.2444 13.5579 13.6241 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 0.9999 0.9969 0.0170 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4746 PWs) bands (ev): -68.1433 -68.1433 -37.9151 -37.9151 -36.7119 -36.7119 -36.7116 -36.7116 -4.1492 -4.1487 -4.1460 -4.1437 -3.7108 -3.7102 -3.6810 -3.6798 -3.6734 -3.6733 3.3708 3.3784 5.7617 5.7811 6.7227 6.8038 7.2235 7.3298 7.6607 7.8069 8.0383 8.0842 8.6327 8.6441 9.5570 9.6060 9.6265 9.7539 10.1369 10.1683 10.4729 10.4821 10.9126 10.9320 11.8903 12.0015 12.1780 12.2336 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 0.1852 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4764 PWs) bands (ev): -68.1450 -68.1450 -37.9152 -37.9152 -36.7120 -36.7120 -36.7116 -36.7116 -4.1495 -4.1495 -4.1446 -4.1446 -3.7108 -3.7108 -3.6808 -3.6808 -3.6718 -3.6718 3.7606 3.7606 5.4689 5.4689 6.9484 6.9484 7.2385 7.2385 7.9406 7.9406 8.0780 8.0780 8.3881 8.3881 9.6882 9.6882 9.7290 9.7290 10.2422 10.2422 10.7905 10.7905 10.9386 10.9386 11.1862 11.1862 11.4609 11.4609 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4748 PWs) bands (ev): -68.1432 -68.1432 -37.9152 -37.9151 -36.7120 -36.7120 -36.7116 -36.7116 -4.1498 -4.1491 -4.1460 -4.1435 -3.7112 -3.7103 -3.6814 -3.6792 -3.6730 -3.6714 3.9566 3.9681 5.5247 5.5660 6.9173 7.0176 7.1170 7.2306 7.7248 7.8580 8.0661 8.0936 8.4259 8.6363 9.4838 9.6906 9.7248 9.7758 10.1100 10.1542 10.2771 10.3285 10.4361 10.4875 11.3340 11.3503 11.5519 11.5970 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 0.6213 0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4745 PWs) bands (ev): -68.1429 -68.1429 -37.9152 -37.9151 -36.7120 -36.7119 -36.7117 -36.7116 -4.1491 -4.1491 -4.1458 -4.1438 -3.7109 -3.7098 -3.6809 -3.6784 -3.6749 -3.6728 3.7637 3.7808 5.9643 6.0604 6.6501 6.7800 7.0357 7.3034 7.5090 7.5656 8.0812 8.1278 8.5179 8.7476 9.2264 9.4390 9.4947 9.5501 10.0133 10.0539 10.0813 10.1252 10.3443 10.3993 11.6368 11.6980 12.5915 12.6688 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 0.9995 0.9902 0.9312 0.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4739 PWs) bands (ev): -68.1424 -68.1424 -37.9151 -37.9151 -36.7120 -36.7119 -36.7115 -36.7115 -4.1487 -4.1482 -4.1451 -4.1451 -3.7104 -3.7098 -3.6807 -3.6803 -3.6744 -3.6734 3.4474 3.4594 6.2552 6.2602 6.4911 6.5244 7.1470 7.2603 7.4306 7.4417 8.2589 8.2786 8.3869 8.5331 9.3273 9.3489 9.3998 9.4365 9.9539 9.9849 10.0307 10.0323 10.2526 10.2863 12.8815 12.9481 13.9121 13.9840 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 0.9999 0.9982 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4741 PWs) bands (ev): -68.1431 -68.1431 -37.9149 -37.9149 -36.7116 -36.7116 -36.7114 -36.7114 -4.1479 -4.1478 -4.1461 -4.1442 -3.7104 -3.7103 -3.6805 -3.6804 -3.6773 -3.6748 2.4431 2.4460 6.1036 6.1044 6.5081 6.5418 7.0859 7.1753 7.5067 7.5207 7.6580 7.8260 9.4461 9.5385 9.8158 9.8234 9.8741 9.9538 10.1325 10.1668 10.5810 10.5872 11.8137 11.8179 13.3920 13.4947 13.6966 13.7102 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 0.2380 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4763 PWs) bands (ev): -68.1455 -68.1455 -37.9149 -37.9149 -36.7116 -36.7116 -36.7114 -36.7114 -4.1478 -4.1469 -4.1468 -4.1443 -3.7103 -3.7103 -3.6805 -3.6797 -3.6791 -3.6753 2.2349 2.2379 6.1771 6.2772 6.3521 6.4685 7.0361 7.1193 7.4368 7.4915 7.5706 7.7652 9.6119 9.6957 9.9129 9.9163 10.1091 10.1449 10.1508 10.2109 10.4404 10.4603 12.4607 12.5043 12.8045 12.9343 15.2640 15.3155 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 0.6356 0.1119 0.0757 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4744 PWs) bands (ev): -68.1433 -68.1433 -37.9150 -37.9150 -36.7118 -36.7118 -36.7115 -36.7115 -4.1487 -4.1478 -4.1466 -4.1437 -3.7105 -3.7101 -3.6806 -3.6798 -3.6758 -3.6738 2.9947 3.0031 6.0004 6.0484 6.5890 6.6355 7.1833 7.3247 7.5265 7.6123 7.9251 8.0644 8.8022 8.9289 9.5671 9.6597 9.6933 9.7859 10.0776 10.1183 10.2719 10.2913 11.6048 11.6375 11.7637 11.8504 13.0952 13.3609 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 0.9465 0.4711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4724 PWs) bands (ev): -68.1408 -68.1408 -37.9151 -37.9151 -36.7119 -36.7118 -36.7116 -36.7115 -4.1491 -4.1483 -4.1464 -4.1437 -3.7108 -3.7097 -3.6808 -3.6788 -3.6748 -3.6737 3.5797 3.5954 6.1201 6.2043 6.4754 6.6478 7.1428 7.3263 7.3922 7.6487 8.1066 8.2381 8.3743 8.6106 9.3343 9.4266 9.5003 9.5980 10.0019 10.0409 10.0585 10.1142 10.5405 10.5495 11.9164 12.0254 12.5323 12.8026 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 0.9998 0.9962 0.9864 0.5463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4740 PWs) bands (ev): -68.1427 -68.1427 -37.9151 -37.9150 -36.7119 -36.7119 -36.7115 -36.7115 -4.1482 -4.1482 -4.1464 -4.1441 -3.7104 -3.7100 -3.6806 -3.6804 -3.6753 -3.6734 3.1536 3.1618 6.1141 6.1237 6.5575 6.5668 7.2167 7.3615 7.4361 7.5778 8.0120 8.1863 8.6778 8.6844 9.4556 9.5129 9.5634 9.7043 9.9958 10.0379 10.1719 10.1916 10.4651 10.4740 13.1345 13.2444 13.5579 13.6241 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 0.9999 0.9969 0.0170 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4745 PWs) bands (ev): -68.1434 -68.1434 -37.9150 -37.9150 -36.7118 -36.7118 -36.7115 -36.7115 -4.1480 -4.1479 -4.1464 -4.1442 -3.7103 -3.7100 -3.6803 -3.6802 -3.6769 -3.6735 2.9144 2.9225 6.1638 6.2800 6.4491 6.5131 7.1797 7.2693 7.5096 7.5142 7.8958 8.1062 8.8287 8.9466 9.5716 9.6135 9.7202 9.7614 10.0289 10.0492 10.0948 10.1204 10.9388 10.9775 12.6945 12.7464 14.5579 14.6449 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 0.9984 0.9931 0.8337 0.4321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4744 PWs) bands (ev): -68.1433 -68.1433 -37.9150 -37.9150 -36.7118 -36.7118 -36.7115 -36.7115 -4.1487 -4.1478 -4.1466 -4.1437 -3.7105 -3.7101 -3.6806 -3.6798 -3.6758 -3.6738 2.9947 3.0031 6.0004 6.0484 6.5890 6.6355 7.1833 7.3247 7.5265 7.6123 7.9251 8.0644 8.8022 8.9289 9.5671 9.6597 9.6933 9.7859 10.0776 10.1183 10.2719 10.2913 11.6048 11.6375 11.7637 11.8504 13.0952 13.3609 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 0.9465 0.4711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4746 PWs) bands (ev): -68.1433 -68.1433 -37.9151 -37.9151 -36.7119 -36.7119 -36.7116 -36.7116 -4.1492 -4.1487 -4.1460 -4.1437 -3.7108 -3.7102 -3.6810 -3.6798 -3.6734 -3.6733 3.3708 3.3784 5.7617 5.7811 6.7227 6.8038 7.2235 7.3298 7.6607 7.8069 8.0383 8.0842 8.6327 8.6441 9.5570 9.6060 9.6265 9.7539 10.1369 10.1683 10.4729 10.4821 10.9126 10.9320 11.8903 12.0015 12.1780 12.2336 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 0.1852 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4753 PWs) bands (ev): -68.1438 -68.1438 -37.9152 -37.9151 -36.7120 -36.7119 -36.7117 -36.7117 -4.1495 -4.1485 -4.1469 -4.1431 -3.7112 -3.7099 -3.6814 -3.6784 -3.6737 -3.6727 3.8135 3.8268 5.7346 5.7877 6.7128 6.8642 7.1430 7.3347 7.5147 7.9365 7.9892 8.2327 8.4372 8.7235 9.3997 9.4543 9.6692 9.7207 10.0830 10.1133 10.1426 10.1972 10.7387 10.7597 11.3272 11.3524 11.5532 11.7048 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 0.9227 0.5630 0.1302 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4736 PWs) bands (ev): -68.1420 -68.1420 -37.9152 -37.9151 -36.7120 -36.7118 -36.7117 -36.7117 -4.1491 -4.1489 -4.1470 -4.1430 -3.7113 -3.7096 -3.6811 -3.6765 -3.6756 -3.6734 3.9053 3.9240 6.0582 6.1947 6.5465 6.6076 6.8675 7.3218 7.3837 7.8550 8.0284 8.0949 8.8220 9.0013 9.0922 9.2842 9.4249 9.5803 10.0088 10.0410 10.0443 10.1032 10.4333 10.4951 11.3561 11.3877 11.7596 11.9063 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 0.9996 0.9962 0.9951 0.7304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4724 PWs) bands (ev): -68.1408 -68.1408 -37.9151 -37.9151 -36.7119 -36.7118 -36.7116 -36.7115 -4.1491 -4.1483 -4.1464 -4.1437 -3.7108 -3.7097 -3.6808 -3.6788 -3.6748 -3.6737 3.5797 3.5954 6.1201 6.2043 6.4754 6.6478 7.1428 7.3263 7.3922 7.6487 8.1066 8.2381 8.3743 8.6106 9.3343 9.4266 9.5003 9.5980 10.0019 10.0409 10.0585 10.1142 10.5405 10.5495 11.9164 12.0254 12.5323 12.8026 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 0.9998 0.9962 0.9864 0.5463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4739 PWs) bands (ev): -68.1424 -68.1424 -37.9151 -37.9151 -36.7120 -36.7119 -36.7115 -36.7115 -4.1487 -4.1482 -4.1451 -4.1451 -3.7104 -3.7098 -3.6807 -3.6803 -3.6744 -3.6734 3.4474 3.4594 6.2552 6.2602 6.4911 6.5244 7.1470 7.2603 7.4306 7.4417 8.2589 8.2786 8.3869 8.5331 9.3273 9.3489 9.3998 9.4365 9.9539 9.9849 10.0307 10.0323 10.2526 10.2863 12.8815 12.9481 13.9121 13.9840 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 0.9999 0.9982 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4724 PWs) bands (ev): -68.1408 -68.1408 -37.9151 -37.9151 -36.7119 -36.7118 -36.7116 -36.7115 -4.1491 -4.1483 -4.1464 -4.1437 -3.7108 -3.7097 -3.6808 -3.6788 -3.6748 -3.6737 3.5797 3.5954 6.1201 6.2043 6.4754 6.6478 7.1428 7.3263 7.3922 7.6487 8.1066 8.2381 8.3743 8.6106 9.3343 9.4266 9.5003 9.5980 10.0019 10.0409 10.0585 10.1142 10.5405 10.5495 11.9164 12.0254 12.5323 12.8026 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 0.9998 0.9962 0.9864 0.5463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4753 PWs) bands (ev): -68.1438 -68.1438 -37.9152 -37.9151 -36.7120 -36.7119 -36.7117 -36.7117 -4.1495 -4.1485 -4.1469 -4.1431 -3.7112 -3.7099 -3.6814 -3.6784 -3.6737 -3.6727 3.8135 3.8268 5.7346 5.7877 6.7128 6.8642 7.1430 7.3347 7.5147 7.9365 7.9892 8.2327 8.4372 8.7235 9.3997 9.4543 9.6692 9.7207 10.0830 10.1133 10.1426 10.1972 10.7387 10.7597 11.3272 11.3524 11.5532 11.7048 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 0.9227 0.5630 0.1302 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4748 PWs) bands (ev): -68.1432 -68.1432 -37.9152 -37.9151 -36.7120 -36.7120 -36.7116 -36.7116 -4.1498 -4.1491 -4.1460 -4.1435 -3.7112 -3.7103 -3.6814 -3.6792 -3.6730 -3.6714 3.9566 3.9681 5.5247 5.5660 6.9173 7.0176 7.1170 7.2306 7.7248 7.8580 8.0661 8.0936 8.4259 8.6363 9.4838 9.6906 9.7248 9.7758 10.1100 10.1542 10.2771 10.3285 10.4361 10.4875 11.3340 11.3503 11.5519 11.5970 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 0.6213 0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4745 PWs) bands (ev): -68.1429 -68.1429 -37.9152 -37.9151 -36.7120 -36.7119 -36.7117 -36.7116 -4.1491 -4.1491 -4.1458 -4.1438 -3.7109 -3.7098 -3.6809 -3.6784 -3.6749 -3.6728 3.7637 3.7808 5.9643 6.0604 6.6501 6.7800 7.0357 7.3034 7.5090 7.5656 8.0812 8.1278 8.5179 8.7476 9.2264 9.4390 9.4947 9.5501 10.0132 10.0539 10.0813 10.1252 10.3443 10.3993 11.6368 11.6980 12.5915 12.6688 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 0.9995 0.9902 0.9312 0.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4724 PWs) bands (ev): -68.1408 -68.1408 -37.9151 -37.9151 -36.7119 -36.7118 -36.7116 -36.7115 -4.1491 -4.1483 -4.1464 -4.1437 -3.7108 -3.7097 -3.6808 -3.6788 -3.6748 -3.6737 3.5797 3.5954 6.1201 6.2043 6.4754 6.6478 7.1428 7.3263 7.3922 7.6487 8.1066 8.2381 8.3743 8.6106 9.3343 9.4266 9.5003 9.5980 10.0019 10.0409 10.0585 10.1142 10.5405 10.5495 11.9164 12.0254 12.5323 12.8026 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 0.9998 0.9962 0.9864 0.5463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4730 PWs) bands (ev): -68.1415 -68.1415 -37.9151 -37.9151 -36.7119 -36.7118 -36.7116 -36.7116 -4.1491 -4.1486 -4.1450 -4.1446 -3.7106 -3.7097 -3.6804 -3.6785 -3.6766 -3.6731 3.4951 3.5120 6.2859 6.3575 6.4870 6.5112 7.0871 7.2964 7.4570 7.4673 8.2006 8.2334 8.2846 8.5589 9.3289 9.4411 9.5471 9.5645 9.9720 10.0094 10.0168 10.0525 10.8749 10.9071 11.4995 11.5423 13.4640 13.5556 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 0.9996 0.9994 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4736 PWs) bands (ev): -68.1420 -68.1420 -37.9152 -37.9151 -36.7120 -36.7118 -36.7117 -36.7117 -4.1491 -4.1489 -4.1470 -4.1430 -3.7113 -3.7096 -3.6811 -3.6765 -3.6756 -3.6734 3.9053 3.9240 6.0582 6.1947 6.5465 6.6076 6.8675 7.3218 7.3837 7.8550 8.0284 8.0949 8.8220 9.0013 9.0922 9.2842 9.4249 9.5803 10.0088 10.0410 10.0443 10.1032 10.4333 10.4951 11.3561 11.3877 11.7596 11.9063 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 0.9996 0.9962 0.9951 0.7304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1167 ev ! total energy = -440.91761454 Ry Harris-Foulkes estimate = -440.91761455 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -224.03852530 Ry hartree contribution = 140.59755520 Ry xc contribution = -89.60904073 Ry ewald contribution = -267.86695155 Ry smearing contrib. (-TS) = -0.00065216 Ry convergence has been achieved in 11 iterations Writing output data file MnGaPt.save init_run : 4.98s CPU 2.62s WALL ( 1 calls) electrons : 139.67s CPU 72.50s WALL ( 1 calls) Called by init_run: wfcinit : 4.12s CPU 2.14s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 117.22s CPU 60.75s WALL ( 11 calls) sum_band : 19.65s CPU 10.26s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.07s WALL ( 12 calls) newd : 2.54s CPU 1.36s WALL ( 12 calls) mix_rho : 0.15s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.20s WALL ( 1012 calls) cegterg : 113.01s CPU 58.65s WALL ( 484 calls) Called by sum_band: sum_band:bec : 3.44s CPU 1.73s WALL ( 484 calls) addusdens : 1.07s CPU 0.61s WALL ( 11 calls) Called by *egterg: h_psi : 79.20s CPU 41.32s WALL ( 1804 calls) s_psi : 2.82s CPU 1.47s WALL ( 1804 calls) g_psi : 0.12s CPU 0.06s WALL ( 1276 calls) cdiaghg : 25.40s CPU 12.93s WALL ( 1760 calls) cegterg:over : 3.34s CPU 1.67s WALL ( 1276 calls) cegterg:upda : 2.24s CPU 1.24s WALL ( 1276 calls) cegterg:last : 0.76s CPU 0.47s WALL ( 484 calls) cdiaghg:chol : 1.48s CPU 0.73s WALL ( 1760 calls) cdiaghg:inve : 0.73s CPU 0.40s WALL ( 1760 calls) cdiaghg:para : 1.07s CPU 0.66s WALL ( 3520 calls) Called by h_psi: h_psi:vloc : 70.69s CPU 37.09s WALL ( 1804 calls) h_psi:vnl : 8.36s CPU 4.15s WALL ( 1804 calls) add_vuspsi : 4.86s CPU 2.45s WALL ( 1804 calls) General routines calbec : 4.53s CPU 2.25s WALL ( 2288 calls) fft : 0.50s CPU 0.25s WALL ( 356 calls) ffts : 0.08s CPU 0.05s WALL ( 92 calls) fftw : 78.22s CPU 41.16s WALL ( 282652 calls) interpolate : 0.20s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 28.86s CPU 15.31s WALL ( 283100 calls) PWSCF : 2m28.75s CPU 1m22.81s WALL This run was terminated on: 4: 1: 8 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=