Program PWSCF v.5.1.1 starts on 27Aug2015 at 18: 7:47 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 16 5 2016 296 50 Max 58 17 6 2021 318 53 Sum 2773 793 241 96905 14649 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.0928 a.u. unit-cell volume = 252.3070 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.092752 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: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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 1147 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) P 5.00 30.97380 P( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 14649 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 28) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2020) G-vector shells 0.00 Mb ( 570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 80, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 19.99934, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 42.5 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 2.5 total cpu time spent up to now is 54.2 secs total energy = -224.22192262 Ry Harris-Foulkes estimate = -224.24534327 Ry estimated scf accuracy < 0.08174039 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 58.6 secs total energy = -224.22476876 Ry Harris-Foulkes estimate = -224.24710020 Ry estimated scf accuracy < 0.10993275 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 1.8 total cpu time spent up to now is 62.6 secs total energy = -224.23368948 Ry Harris-Foulkes estimate = -224.23595152 Ry estimated scf accuracy < 0.01404823 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-05, avg # of iterations = 1.9 total cpu time spent up to now is 66.5 secs total energy = -224.23428775 Ry Harris-Foulkes estimate = -224.23470158 Ry estimated scf accuracy < 0.00157766 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.89E-06, avg # of iterations = 2.7 total cpu time spent up to now is 70.8 secs total energy = -224.23458761 Ry Harris-Foulkes estimate = -224.23473226 Ry estimated scf accuracy < 0.00062542 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 2.3 total cpu time spent up to now is 74.9 secs total energy = -224.23470270 Ry Harris-Foulkes estimate = -224.23468671 Ry estimated scf accuracy < 0.00003306 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.7 total cpu time spent up to now is 80.1 secs total energy = -224.23472219 Ry Harris-Foulkes estimate = -224.23471206 Ry estimated scf accuracy < 0.00003246 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 1.2 total cpu time spent up to now is 83.6 secs total energy = -224.23473246 Ry Harris-Foulkes estimate = -224.23472555 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 88.9 secs total energy = -224.23473948 Ry Harris-Foulkes estimate = -224.23473274 Ry estimated scf accuracy < 0.00000074 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.8 total cpu time spent up to now is 93.3 secs total energy = -224.23474286 Ry Harris-Foulkes estimate = -224.23473962 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 97.4 secs total energy = -224.23474561 Ry Harris-Foulkes estimate = -224.23474289 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 101.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -70.5146 -70.5146 -40.1396 -40.1396 -38.8770 -38.8770 -38.8770 -38.8770 -3.0815 -3.0815 5.5650 5.5650 5.5746 5.5746 5.5746 5.5746 7.8653 7.8653 7.8653 7.8653 12.5453 12.5453 12.5577 12.5577 12.5577 12.5577 13.3265 13.3265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1847 PWs) bands (ev): -70.5145 -70.5145 -40.1401 -40.1401 -38.8780 -38.8780 -38.8772 -38.8772 -2.9159 -2.9159 5.3379 5.3379 5.6188 5.6188 5.6193 5.6275 7.8346 7.8389 7.8389 7.8547 11.3952 11.3952 12.2737 12.2744 12.2744 12.2941 13.9811 13.9811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1847 PWs) bands (ev): -70.5144 -70.5144 -40.1414 -40.1414 -38.8804 -38.8804 -38.8778 -38.8778 -2.4700 -2.4700 4.7617 4.7617 5.7196 5.7263 5.7263 5.7328 7.8304 7.8304 7.8349 7.8673 9.8167 9.8167 11.6893 11.6945 11.6945 11.7179 14.3139 14.3139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1844 PWs) bands (ev): -70.5142 -70.5142 -40.1426 -40.1426 -38.8827 -38.8827 -38.8783 -38.8783 -1.9305 -1.9305 4.1132 4.1132 5.7939 5.8040 5.8043 5.8043 7.9271 7.9271 7.9533 7.9802 8.6604 8.6604 11.1157 11.1209 11.1209 11.1382 14.2261 14.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1850 PWs) bands (ev): -70.5142 -70.5142 -40.1432 -40.1432 -38.8837 -38.8837 -38.8785 -38.8785 -1.6643 -1.6643 3.8010 3.8010 5.8182 5.8182 5.8256 5.8256 8.0057 8.0057 8.0613 8.0613 8.2569 8.2569 10.8620 10.8620 10.8652 10.8652 14.1469 14.1469 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 0.2534 0.2534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1847 PWs) bands (ev): -70.5145 -70.5145 -40.1401 -40.1401 -38.8780 -38.8780 -38.8772 -38.8772 -2.9159 -2.9159 5.3379 5.3379 5.6188 5.6188 5.6193 5.6275 7.8346 7.8389 7.8389 7.8547 11.3952 11.3952 12.2737 12.2744 12.2744 12.2941 13.9811 13.9812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1848 PWs) bands (ev): -70.5145 -70.5145 -40.1403 -40.1403 -38.8781 -38.8781 -38.8775 -38.8775 -2.8605 -2.8605 5.2871 5.2871 5.6313 5.6313 5.6368 5.6368 7.7296 7.7296 7.9260 7.9260 11.7724 11.7724 11.7899 11.7899 11.8029 11.8029 14.2746 14.2746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1840 PWs) bands (ev): -70.5144 -70.5144 -40.1414 -40.1412 -38.8800 -38.8798 -38.8781 -38.8781 -2.5075 -2.5057 4.8779 4.8855 5.6990 5.7129 5.7275 5.7304 7.6334 7.6445 7.9724 7.9794 10.3097 10.3156 11.1610 11.1663 11.5623 11.5913 14.6277 14.6566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1840 PWs) bands (ev): -70.5142 -70.5142 -40.1427 -40.1424 -38.8824 -38.8820 -38.8787 -38.8787 -1.9912 -1.9857 4.3464 4.3506 5.7084 5.7262 5.8271 5.8281 7.7048 7.7288 8.0446 8.0489 8.9237 8.9272 10.6736 10.6758 10.9743 11.0052 14.7346 14.7434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1836 PWs) bands (ev): -70.5141 -70.5141 -40.1436 -40.1431 -38.8838 -38.8833 -38.8791 -38.8790 -1.6124 -1.6032 3.9753 3.9788 5.6539 5.6653 5.8768 5.8807 7.8544 7.9202 8.0400 8.0613 8.2593 8.2968 10.4093 10.4392 10.5561 10.5669 14.6272 14.6275 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 0.2225 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1838 PWs) bands (ev): -70.5141 -70.5141 -40.1434 -40.1429 -38.8835 -38.8829 -38.8790 -38.8789 -1.7023 -1.6934 4.0813 4.0851 5.6165 5.6220 5.8777 5.8873 7.8629 7.8763 7.9926 8.0293 8.4207 8.4639 10.1950 10.2125 10.9592 10.9796 14.7468 14.7493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1842 PWs) bands (ev): -70.5143 -70.5143 -40.1423 -40.1420 -38.8817 -38.8812 -38.8785 -38.8784 -2.1720 -2.1668 4.5568 4.5610 5.6234 5.6283 5.8169 5.8288 7.7068 7.7321 7.9930 7.9989 9.3428 9.3458 10.4337 10.4397 11.6451 11.6682 15.0553 15.0553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1855 PWs) bands (ev): -70.5145 -70.5145 -40.1410 -40.1408 -38.8794 -38.8792 -38.8777 -38.8777 -2.6565 -2.6548 5.0435 5.0527 5.6303 5.6352 5.7021 5.7114 7.7236 7.7432 7.9034 7.9192 10.7998 10.8152 10.9706 10.9825 12.2200 12.2400 14.7337 14.7440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1847 PWs) bands (ev): -70.5144 -70.5144 -40.1414 -40.1414 -38.8804 -38.8804 -38.8778 -38.8778 -2.4700 -2.4700 4.7617 4.7617 5.7196 5.7263 5.7263 5.7328 7.8304 7.8304 7.8349 7.8673 9.8167 9.8167 11.6893 11.6945 11.6945 11.7179 14.3139 14.3139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1840 PWs) bands (ev): -70.5144 -70.5144 -40.1414 -40.1412 -38.8800 -38.8798 -38.8781 -38.8781 -2.5075 -2.5057 4.8779 4.8855 5.6990 5.7129 5.7275 5.7304 7.6334 7.6445 7.9724 7.9794 10.3097 10.3155 11.1610 11.1663 11.5623 11.5913 14.6277 14.6565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1828 PWs) bands (ev): -70.5142 -70.5142 -40.1420 -40.1420 -38.8807 -38.8807 -38.8788 -38.8788 -2.2641 -2.2641 4.6541 4.6541 5.8264 5.8264 5.8296 5.8296 7.4370 7.4370 8.0756 8.0756 10.4692 10.4692 10.4969 10.4969 10.6963 10.6963 13.8456 13.8456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1840 PWs) bands (ev): -70.5141 -70.5141 -40.1431 -40.1428 -38.8825 -38.8821 -38.8795 -38.8795 -1.8390 -1.8334 4.3258 4.3313 5.8243 5.8439 5.9551 5.9564 7.4247 7.4428 8.1417 8.1457 9.1730 9.1852 9.9753 9.9778 10.2615 10.3013 14.1072 14.1191 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 0.9994 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1829 PWs) bands (ev): -70.5140 -70.5140 -40.1441 -40.1434 -38.8839 -38.8830 -38.8802 -38.8801 -1.4596 -1.4460 4.2080 4.2084 5.5195 5.5447 6.0275 6.0344 7.5543 7.6073 8.0811 8.1090 8.2796 8.2901 9.7446 9.7956 9.8926 9.9135 14.3742 14.3747 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 0.9999 0.0603 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1822 PWs) bands (ev): -70.5140 -70.5140 -40.1442 -40.1434 -38.8841 -38.8828 -38.8805 -38.8801 -1.4132 -1.3962 4.4029 4.4125 5.1332 5.1466 6.0217 6.0351 7.5815 7.6441 7.8708 7.9110 8.4851 8.5044 9.3079 9.3612 10.3400 10.3667 14.6024 14.6092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1829 PWs) bands (ev): -70.5141 -70.5141 -40.1435 -40.1428 -38.8831 -38.8821 -38.8797 -38.8795 -1.7365 -1.7241 4.5009 4.5036 5.2736 5.2841 5.9425 5.9581 7.7001 7.7306 7.9528 7.9955 8.8487 8.8826 9.3861 9.4151 11.0513 11.0781 15.1180 15.1310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1842 PWs) bands (ev): -70.5143 -70.5143 -40.1423 -40.1420 -38.8817 -38.8812 -38.8785 -38.8784 -2.1720 -2.1668 4.5568 4.5610 5.6234 5.6283 5.8169 5.8288 7.7068 7.7321 7.9930 7.9989 9.3428 9.3458 10.4337 10.4397 11.6451 11.6682 15.0553 15.0553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1844 PWs) bands (ev): -70.5142 -70.5142 -40.1426 -40.1426 -38.8827 -38.8827 -38.8783 -38.8783 -1.9305 -1.9305 4.1132 4.1132 5.7939 5.8040 5.8043 5.8043 7.9271 7.9271 7.9533 7.9802 8.6604 8.6604 11.1157 11.1209 11.1209 11.1382 14.2261 14.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1840 PWs) bands (ev): -70.5142 -70.5142 -40.1427 -40.1424 -38.8824 -38.8820 -38.8787 -38.8787 -1.9912 -1.9857 4.3464 4.3506 5.7084 5.7262 5.8271 5.8281 7.7048 7.7288 8.0446 8.0489 8.9237 8.9272 10.6736 10.6758 10.9743 11.0052 14.7346 14.7434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1840 PWs) bands (ev): -70.5141 -70.5141 -40.1431 -40.1428 -38.8825 -38.8821 -38.8795 -38.8795 -1.8390 -1.8334 4.3258 4.3313 5.8243 5.8439 5.9551 5.9564 7.4247 7.4428 8.1417 8.1457 9.1730 9.1852 9.9753 9.9778 10.2615 10.3013 14.1072 14.1191 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 0.9994 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1828 PWs) bands (ev): -70.5140 -70.5140 -40.1437 -40.1437 -38.8833 -38.8833 -38.8801 -38.8801 -1.5375 -1.5375 4.0440 4.0440 6.1212 6.1212 6.1217 6.1217 7.2667 7.2667 8.2301 8.2301 9.2080 9.2080 9.3795 9.3795 9.4068 9.4068 13.5792 13.5792 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 0.7096 0.7096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1815 PWs) bands (ev): -70.5139 -70.5139 -40.1444 -40.1439 -38.8842 -38.8836 -38.8807 -38.8806 -1.2706 -1.2605 3.9637 3.9637 5.9946 6.0205 6.2097 6.2161 7.3221 7.3497 8.1796 8.2056 8.2905 8.3210 9.2086 9.2361 9.2776 9.2905 13.8946 13.8991 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 0.9901 0.9367 0.0280 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1838 PWs) bands (ev): -70.5140 -70.5140 -40.1446 -40.1438 -38.8844 -38.8831 -38.8812 -38.8808 -1.2229 -1.2048 4.2882 4.2915 5.3576 5.3868 6.1604 6.1732 7.2664 7.3167 7.9908 8.0345 8.3207 8.3452 9.0753 9.1566 9.6566 9.6878 14.1934 14.1957 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 0.0031 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1822 PWs) bands (ev): -70.5140 -70.5140 -40.1442 -40.1434 -38.8841 -38.8828 -38.8805 -38.8801 -1.4132 -1.3962 4.4029 4.4125 5.1332 5.1466 6.0217 6.0351 7.5815 7.6441 7.8708 7.9110 8.4851 8.5044 9.3079 9.3612 10.3400 10.3667 14.6024 14.6092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1838 PWs) bands (ev): -70.5141 -70.5141 -40.1434 -40.1429 -38.8835 -38.8829 -38.8790 -38.8789 -1.7023 -1.6934 4.0813 4.0851 5.6165 5.6220 5.8777 5.8873 7.8629 7.8763 7.9926 8.0293 8.4207 8.4639 10.1950 10.2125 10.9592 10.9796 14.7468 14.7493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1850 PWs) bands (ev): -70.5142 -70.5142 -40.1432 -40.1432 -38.8837 -38.8837 -38.8785 -38.8785 -1.6643 -1.6643 3.8010 3.8010 5.8182 5.8182 5.8256 5.8256 8.0057 8.0057 8.0613 8.0613 8.2569 8.2569 10.8620 10.8620 10.8652 10.8652 14.1469 14.1469 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 0.2534 0.2534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1836 PWs) bands (ev): -70.5141 -70.5141 -40.1436 -40.1431 -38.8838 -38.8833 -38.8791 -38.8790 -1.6124 -1.6032 3.9753 3.9788 5.6539 5.6653 5.8768 5.8807 7.8544 7.9202 8.0400 8.0613 8.2593 8.2968 10.4093 10.4392 10.5561 10.5669 14.6272 14.6275 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 0.2225 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1829 PWs) bands (ev): -70.5140 -70.5140 -40.1441 -40.1434 -38.8839 -38.8830 -38.8802 -38.8801 -1.4596 -1.4460 4.2080 4.2084 5.5195 5.5447 6.0275 6.0344 7.5543 7.6073 8.0811 8.1090 8.2796 8.2901 9.7446 9.7956 9.8926 9.9135 14.3742 14.3747 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 0.9999 0.0603 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1815 PWs) bands (ev): -70.5139 -70.5139 -40.1444 -40.1439 -38.8842 -38.8836 -38.8807 -38.8806 -1.2706 -1.2605 3.9637 3.9637 5.9946 6.0205 6.2097 6.2161 7.3221 7.3497 8.1796 8.2056 8.2905 8.3210 9.2086 9.2361 9.2776 9.2905 13.8946 13.8991 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 0.9901 0.9367 0.0280 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1804 PWs) bands (ev): -70.5139 -70.5139 -40.1443 -40.1443 -38.8843 -38.8843 -38.8806 -38.8806 -1.1758 -1.1758 3.7766 3.7766 6.2990 6.2990 6.3022 6.3022 7.3417 7.3417 8.2965 8.2965 8.3828 8.3828 8.9109 8.9109 8.9450 8.9450 13.6232 13.6232 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 0.0183 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1840 PWs) bands (ev): -70.5144 -70.5144 -40.1414 -40.1412 -38.8800 -38.8798 -38.8781 -38.8781 -2.5075 -2.5057 4.8779 4.8855 5.6990 5.7129 5.7275 5.7304 7.6334 7.6445 7.9724 7.9794 10.3097 10.3156 11.1610 11.1663 11.5623 11.5913 14.6277 14.6566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1855 PWs) bands (ev): -70.5145 -70.5145 -40.1410 -40.1408 -38.8794 -38.8792 -38.8777 -38.8777 -2.6565 -2.6548 5.0435 5.0527 5.6303 5.6352 5.7021 5.7114 7.7236 7.7432 7.9034 7.9192 10.7998 10.8152 10.9706 10.9825 12.2200 12.2400 14.7337 14.7440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1839 PWs) bands (ev): -70.5142 -70.5142 -40.1425 -40.1421 -38.8816 -38.8812 -38.8789 -38.8788 -2.1146 -2.1090 4.5749 4.5824 5.6436 5.6517 5.8586 5.8733 7.5640 7.5854 8.0580 8.0605 9.6177 9.6289 9.9967 10.0172 11.1955 11.2305 15.0227 15.0549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1827 PWs) bands (ev): -70.5141 -70.5141 -40.1436 -40.1430 -38.8834 -38.8825 -38.8798 -38.8796 -1.6561 -1.6442 4.3265 4.3312 5.4489 5.4638 5.9603 5.9780 7.6700 7.7057 7.9900 8.0373 8.5862 8.6238 9.6220 9.6528 10.6037 10.6432 15.2526 15.2761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1826 PWs) bands (ev): -70.5140 -70.5140 -40.1441 -40.1434 -38.8841 -38.8830 -38.8801 -38.8799 -1.4390 -1.4235 4.2251 4.2325 5.3292 5.3450 5.9894 6.0074 7.6504 7.7193 7.9327 7.9880 8.3059 8.3420 9.6169 9.6699 10.2314 10.2789 15.1181 15.1431 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 0.0092 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1840 PWs) bands (ev): -70.5142 -70.5142 -40.1427 -40.1424 -38.8824 -38.8820 -38.8787 -38.8787 -1.9912 -1.9857 4.3464 4.3506 5.7084 5.7262 5.8271 5.8281 7.7048 7.7288 8.0446 8.0489 8.9237 8.9272 10.6736 10.6758 10.9743 11.0052 14.7346 14.7434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1842 PWs) bands (ev): -70.5143 -70.5143 -40.1423 -40.1420 -38.8817 -38.8812 -38.8785 -38.8784 -2.1720 -2.1668 4.5568 4.5610 5.6234 5.6283 5.8169 5.8288 7.7068 7.7321 7.9930 7.9989 9.3428 9.3458 10.4337 10.4397 11.6451 11.6682 15.0553 15.0553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1839 PWs) bands (ev): -70.5142 -70.5142 -40.1425 -40.1421 -38.8816 -38.8812 -38.8789 -38.8788 -2.1146 -2.1090 4.5749 4.5824 5.6436 5.6517 5.8586 5.8733 7.5640 7.5854 8.0580 8.0605 9.6177 9.6289 9.9967 10.0172 11.1955 11.2305 15.0227 15.0550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1840 PWs) bands (ev): -70.5141 -70.5141 -40.1431 -40.1428 -38.8825 -38.8821 -38.8795 -38.8795 -1.8390 -1.8334 4.3258 4.3313 5.8243 5.8439 5.9551 5.9564 7.4247 7.4428 8.1417 8.1457 9.1730 9.1852 9.9753 9.9778 10.2615 10.3013 14.1072 14.1191 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 0.9994 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1821 PWs) bands (ev): -70.5140 -70.5140 -40.1440 -40.1435 -38.8836 -38.8829 -38.8804 -38.8803 -1.4796 -1.4682 4.1871 4.1915 5.7107 5.7230 6.1006 6.1210 7.4477 7.4719 8.0507 8.1024 8.5960 8.6200 9.2015 9.2409 9.9257 9.9775 14.4818 14.4987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1832 PWs) bands (ev): -70.5140 -70.5140 -40.1446 -40.1437 -38.8842 -38.8829 -38.8812 -38.8808 -1.2603 -1.2419 4.3810 4.3858 5.2669 5.2880 6.1473 6.1734 7.3512 7.3976 7.8699 7.9368 8.3235 8.3564 9.0453 9.1119 9.7536 9.8105 14.8833 14.9027 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 0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1829 PWs) bands (ev): -70.5140 -70.5140 -40.1444 -40.1436 -38.8840 -38.8826 -38.8811 -38.8806 -1.3426 -1.3240 4.6277 4.6387 4.9483 4.9617 6.0910 6.1155 7.4822 7.5342 7.7997 7.8541 8.5547 8.5602 8.9689 9.0444 10.0759 10.1229 15.2293 15.2550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1827 PWs) bands (ev): -70.5141 -70.5141 -40.1436 -40.1430 -38.8834 -38.8825 -38.8798 -38.8796 -1.6561 -1.6442 4.3265 4.3312 5.4489 5.4638 5.9603 5.9780 7.6700 7.7057 7.9900 8.0373 8.5862 8.6238 9.6220 9.6528 10.6037 10.6432 15.2526 15.2761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1836 PWs) bands (ev): -70.5141 -70.5141 -40.1436 -40.1431 -38.8838 -38.8833 -38.8791 -38.8790 -1.6124 -1.6032 3.9753 3.9788 5.6539 5.6653 5.8768 5.8807 7.8544 7.9202 8.0400 8.0613 8.2593 8.2968 10.4093 10.4392 10.5561 10.5669 14.6272 14.6275 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 0.2225 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1838 PWs) bands (ev): -70.5141 -70.5141 -40.1434 -40.1429 -38.8835 -38.8829 -38.8790 -38.8789 -1.7023 -1.6934 4.0813 4.0851 5.6165 5.6220 5.8777 5.8873 7.8629 7.8763 7.9926 8.0293 8.4207 8.4639 10.1950 10.2125 10.9592 10.9796 14.7468 14.7493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1827 PWs) bands (ev): -70.5141 -70.5141 -40.1436 -40.1430 -38.8834 -38.8825 -38.8798 -38.8796 -1.6561 -1.6442 4.3265 4.3312 5.4489 5.4638 5.9603 5.9780 7.6700 7.7057 7.9900 8.0373 8.5862 8.6238 9.6220 9.6528 10.6037 10.6432 15.2526 15.2761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1821 PWs) bands (ev): -70.5140 -70.5140 -40.1440 -40.1435 -38.8836 -38.8829 -38.8804 -38.8803 -1.4796 -1.4682 4.1871 4.1915 5.7107 5.7230 6.1006 6.1210 7.4477 7.4719 8.0507 8.1024 8.5960 8.6200 9.2015 9.2409 9.9257 9.9775 14.4818 14.4987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1815 PWs) bands (ev): -70.5139 -70.5139 -40.1444 -40.1439 -38.8842 -38.8836 -38.8807 -38.8806 -1.2706 -1.2605 3.9637 3.9637 5.9946 6.0205 6.2097 6.2161 7.3221 7.3497 8.1796 8.2056 8.2905 8.3210 9.2086 9.2361 9.2776 9.2905 13.8946 13.8991 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 0.9901 0.9367 0.0280 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1826 PWs) bands (ev): -70.5139 -70.5139 -40.1447 -40.1440 -38.8844 -38.8835 -38.8810 -38.8809 -1.1787 -1.1638 4.0474 4.0486 5.8152 5.8326 6.2519 6.2776 7.2682 7.2916 7.8926 7.9672 8.3220 8.3264 8.8909 8.9198 9.4143 9.4756 14.3323 14.3453 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 0.0028 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1832 PWs) bands (ev): -70.5140 -70.5140 -40.1446 -40.1437 -38.8842 -38.8829 -38.8812 -38.8808 -1.2603 -1.2419 4.3810 4.3858 5.2669 5.2880 6.1473 6.1734 7.3512 7.3976 7.8699 7.9368 8.3235 8.3564 9.0453 9.1119 9.7536 9.8105 14.8833 14.9027 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 0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1826 PWs) bands (ev): -70.5140 -70.5140 -40.1441 -40.1434 -38.8841 -38.8830 -38.8801 -38.8799 -1.4390 -1.4235 4.2251 4.2325 5.3292 5.3450 5.9894 6.0074 7.6504 7.7193 7.9327 7.9880 8.3059 8.3420 9.6169 9.6699 10.2314 10.2789 15.1181 15.1431 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 0.0092 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1829 PWs) bands (ev): -70.5140 -70.5140 -40.1441 -40.1434 -38.8839 -38.8830 -38.8802 -38.8801 -1.4596 -1.4460 4.2080 4.2084 5.5195 5.5447 6.0275 6.0344 7.5543 7.6073 8.0811 8.1090 8.2796 8.2902 9.7446 9.7956 9.8926 9.9135 14.3742 14.3747 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 0.9999 0.0603 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1827 PWs) bands (ev): -70.5141 -70.5141 -40.1436 -40.1430 -38.8834 -38.8825 -38.8798 -38.8796 -1.6561 -1.6442 4.3265 4.3312 5.4489 5.4638 5.9603 5.9780 7.6700 7.7057 7.9900 8.0373 8.5862 8.6238 9.6220 9.6528 10.6037 10.6432 15.2526 15.2761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1829 PWs) bands (ev): -70.5141 -70.5141 -40.1435 -40.1428 -38.8831 -38.8821 -38.8797 -38.8795 -1.7365 -1.7241 4.5009 4.5036 5.2736 5.2841 5.9425 5.9581 7.7001 7.7306 7.9528 7.9955 8.8487 8.8826 9.3861 9.4151 11.0513 11.0781 15.1180 15.1310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1832 PWs) bands (ev): -70.5140 -70.5140 -40.1446 -40.1437 -38.8842 -38.8829 -38.8812 -38.8808 -1.2603 -1.2419 4.3810 4.3858 5.2669 5.2880 6.1473 6.1734 7.3512 7.3976 7.8699 7.9368 8.3235 8.3564 9.0453 9.1119 9.7536 9.8105 14.8833 14.9027 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 0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1856 PWs) bands (ev): -70.5140 -70.5140 -40.1448 -40.1439 -38.8842 -38.8826 -38.8818 -38.8813 -1.1772 -1.1561 4.6583 4.6654 4.9871 5.0110 6.2074 6.2434 7.2127 7.2431 7.7399 7.8083 8.3242 8.3303 8.8669 8.9050 9.6597 9.7184 15.5568 15.5749 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 0.0024 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1822 PWs) bands (ev): -70.5140 -70.5140 -40.1442 -40.1434 -38.8841 -38.8828 -38.8805 -38.8801 -1.4132 -1.3962 4.4029 4.4125 5.1332 5.1466 6.0217 6.0351 7.5815 7.6441 7.8708 7.9110 8.4851 8.5044 9.3079 9.3612 10.3400 10.3667 14.6024 14.6092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1826 PWs) bands (ev): -70.5140 -70.5140 -40.1441 -40.1434 -38.8841 -38.8830 -38.8801 -38.8799 -1.4390 -1.4235 4.2251 4.2325 5.3292 5.3450 5.9894 6.0074 7.6504 7.7193 7.9327 7.9880 8.3059 8.3420 9.6169 9.6699 10.2314 10.2789 15.1181 15.1431 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 0.0092 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1829 PWs) bands (ev): -70.5140 -70.5140 -40.1444 -40.1436 -38.8840 -38.8826 -38.8811 -38.8806 -1.3426 -1.3240 4.6277 4.6387 4.9483 4.9617 6.0910 6.1155 7.4822 7.5342 7.7997 7.8541 8.5547 8.5602 8.9689 9.0444 10.0759 10.1229 15.2293 15.2550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1832 PWs) bands (ev): -70.5140 -70.5140 -40.1446 -40.1437 -38.8842 -38.8829 -38.8812 -38.8808 -1.2603 -1.2419 4.3810 4.3858 5.2669 5.2880 6.1473 6.1734 7.3512 7.3976 7.8699 7.9368 8.3235 8.3564 9.0453 9.1119 9.7536 9.8105 14.8833 14.9027 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 0.0025 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1838 PWs) bands (ev): -70.5140 -70.5140 -40.1446 -40.1438 -38.8844 -38.8831 -38.8812 -38.8808 -1.2229 -1.2048 4.2882 4.2915 5.3576 5.3868 6.1604 6.1732 7.2664 7.3167 7.9908 8.0345 8.3207 8.3452 9.0753 9.1566 9.6566 9.6878 14.1934 14.1957 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 0.0031 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2422 ev ! total energy = -224.23474790 Ry Harris-Foulkes estimate = -224.23474561 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -149.25547599 Ry hartree contribution = 80.39922579 Ry xc contribution = -29.11500256 Ry ewald contribution = -126.26339775 Ry smearing contrib. (-TS) = -0.00009739 Ry convergence has been achieved in 12 iterations Writing output data file MnP.save init_run : 4.26s CPU 16.05s WALL ( 1 calls) electrons : 56.48s CPU 59.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 2.64s WALL ( 1 calls) potinit : 0.27s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 45.55s CPU 46.04s WALL ( 13 calls) sum_band : 8.77s CPU 9.13s WALL ( 13 calls) v_of_rho : 0.34s CPU 0.92s WALL ( 13 calls) v_h : 0.03s CPU 0.06s WALL ( 13 calls) v_xc : 0.30s CPU 0.54s WALL ( 13 calls) newd : 1.76s CPU 1.93s WALL ( 13 calls) mix_rho : 0.44s CPU 1.22s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.26s WALL ( 1755 calls) cegterg : 43.90s CPU 43.95s WALL ( 845 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.54s WALL ( 845 calls) addusdens : 0.81s CPU 0.82s WALL ( 13 calls) Called by *egterg: h_psi : 27.68s CPU 29.11s WALL ( 3007 calls) s_psi : 1.32s CPU 1.60s WALL ( 3007 calls) g_psi : 0.02s CPU 0.04s WALL ( 2097 calls) cdiaghg : 8.34s CPU 8.11s WALL ( 2877 calls) cegterg:over : 2.91s CPU 2.41s WALL ( 2097 calls) cegterg:upda : 0.09s CPU 0.30s WALL ( 2097 calls) cegterg:last : 0.02s CPU 0.16s WALL ( 845 calls) Called by h_psi: h_psi:vloc : 24.53s CPU 25.50s WALL ( 3007 calls) h_psi:vnl : 3.12s CPU 3.56s WALL ( 3007 calls) add_vuspsi : 0.45s CPU 1.10s WALL ( 3007 calls) General routines calbec : 3.66s CPU 3.12s WALL ( 3852 calls) fft : 0.61s CPU 1.56s WALL ( 397 calls) ffts : 0.03s CPU 0.08s WALL ( 104 calls) fftw : 27.59s CPU 27.93s WALL ( 273308 calls) interpolate : 0.13s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 19.87s CPU 19.82s WALL ( 273809 calls) PWSCF : 1m10.24s CPU 1m47.02s WALL This run was terminated on: 18: 9:34 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=