Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 24 7 1613 1198 197 Max 30 25 8 1626 1213 206 Sum 1073 883 257 58277 43363 7157 bravais-lattice index = 14 lattice parameter (alat) = 8.4208 a.u. unit-cell volume = 1030.5667 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 8.420756 celldm(2)= 1.000000 celldm(3)= 2.025896 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.523650 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.523650 0.851934 0.000000 ) a(3) = ( 0.000000 0.000000 2.025896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.614660 -0.000000 ) b(2) = ( 0.000000 1.173800 -0.000000 ) b(3) = ( 0.000000 0.000000 0.493609 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 74 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1645362), wk = 0.0136054 k( 3) = ( 0.0000000 0.1676858 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1676858 0.1645362), wk = 0.0136054 k( 5) = ( 0.0000000 0.3353716 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.3353716 0.1645362), wk = 0.0136054 k( 7) = ( 0.0000000 0.5030573 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.5030573 0.1645362), wk = 0.0136054 k( 9) = ( 0.1428571 0.0878086 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0878086 0.1645362), wk = 0.0136054 k( 11) = ( 0.1428571 0.2554944 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.2554944 0.1645362), wk = 0.0136054 k( 13) = ( 0.1428571 0.4231802 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.4231802 0.1645362), wk = 0.0136054 k( 15) = ( 0.1428571 0.5908660 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.5908660 0.1645362), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4152487 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4152487 0.1645362), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2475629 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2475629 0.1645362), wk = 0.0136054 k( 21) = ( 0.1428571 -0.0798771 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.0798771 0.1645362), wk = 0.0136054 k( 23) = ( 0.2857143 0.1756173 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.1756173 0.1645362), wk = 0.0136054 k( 25) = ( 0.2857143 0.3433031 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.3433031 0.1645362), wk = 0.0136054 k( 27) = ( 0.2857143 0.5109888 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.5109888 0.1645362), wk = 0.0136054 k( 29) = ( 0.2857143 0.6786746 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.6786746 0.1645362), wk = 0.0136054 k( 31) = ( 0.2857143 -0.3274401 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3274401 0.1645362), wk = 0.0136054 k( 33) = ( 0.2857143 -0.1597543 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.1597543 0.1645362), wk = 0.0136054 k( 35) = ( 0.2857143 0.0079315 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 0.0079315 0.1645362), wk = 0.0136054 k( 37) = ( 0.4285714 0.2634259 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.2634259 0.1645362), wk = 0.0136054 k( 39) = ( 0.4285714 0.4311117 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.4311117 0.1645362), wk = 0.0136054 k( 41) = ( 0.4285714 0.5987975 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.5987975 0.1645362), wk = 0.0136054 k( 43) = ( 0.4285714 0.7664833 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.7664833 0.1645362), wk = 0.0136054 k( 45) = ( 0.4285714 -0.2396314 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.2396314 0.1645362), wk = 0.0136054 k( 47) = ( 0.4285714 -0.0719456 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.0719456 0.1645362), wk = 0.0136054 k( 49) = ( 0.4285714 0.0957401 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.0957401 0.1645362), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1676858 0.1645362), wk = 0.0136054 k( 52) = ( 0.0000000 -0.3353716 0.1645362), wk = 0.0136054 k( 53) = ( 0.0000000 -0.5030573 0.1645362), wk = 0.0136054 k( 54) = ( -0.1428571 -0.0878086 0.1645362), wk = 0.0136054 k( 55) = ( -0.1428571 -0.2554944 0.1645362), wk = 0.0136054 k( 56) = ( -0.1428571 -0.4231802 0.1645362), wk = 0.0136054 k( 57) = ( -0.1428571 -0.5908660 0.1645362), wk = 0.0136054 k( 58) = ( -0.1428571 0.4152487 0.1645362), wk = 0.0136054 k( 59) = ( -0.1428571 0.2475629 0.1645362), wk = 0.0136054 k( 60) = ( -0.1428571 0.0798771 0.1645362), wk = 0.0136054 k( 61) = ( -0.2857143 -0.1756173 0.1645362), wk = 0.0136054 k( 62) = ( -0.2857143 -0.3433031 0.1645362), wk = 0.0136054 k( 63) = ( -0.2857143 -0.5109888 0.1645362), wk = 0.0136054 k( 64) = ( -0.2857143 -0.6786746 0.1645362), wk = 0.0136054 k( 65) = ( -0.2857143 0.3274401 0.1645362), wk = 0.0136054 k( 66) = ( -0.2857143 0.1597543 0.1645362), wk = 0.0136054 k( 67) = ( -0.2857143 -0.0079315 0.1645362), wk = 0.0136054 k( 68) = ( -0.4285714 -0.2634259 0.1645362), wk = 0.0136054 k( 69) = ( -0.4285714 -0.4311117 0.1645362), wk = 0.0136054 k( 70) = ( -0.4285714 -0.5987975 0.1645362), wk = 0.0136054 k( 71) = ( -0.4285714 -0.7664833 0.1645362), wk = 0.0136054 k( 72) = ( -0.4285714 0.2396314 0.1645362), wk = 0.0136054 k( 73) = ( -0.4285714 0.0719456 0.1645362), wk = 0.0136054 k( 74) = ( -0.4285714 -0.0957401 0.1645362), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 9) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 13) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 15) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 21) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 23) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 25) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 27) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 29) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 31) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 33) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 35) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 37) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 39) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 41) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 43) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 45) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 49) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0136054 k( 52) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0136054 k( 53) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0136054 k( 54) = ( -0.1428571 -0.0000000 0.3333333), wk = 0.0136054 k( 55) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 56) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 57) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 58) = ( -0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 59) = ( -0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 60) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 61) = ( -0.2857143 -0.0000000 0.3333333), wk = 0.0136054 k( 62) = ( -0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 63) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 64) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 65) = ( -0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 66) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 67) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 68) = ( -0.4285714 0.0000000 0.3333333), wk = 0.0136054 k( 69) = ( -0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 70) = ( -0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 71) = ( -0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 72) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 73) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 74) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0136054 Dense grid: 58277 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 43363 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 324, 36) NL pseudopotentials 0.34 Mb ( 162, 136) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1618) G-vector shells 0.01 Mb ( 824) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 324, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 27.99997, renormalised to 28.00000 Starting wfc are 32 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 2.9 total cpu time spent up to now is 17.9 secs total energy = -138.40611881 Ry Harris-Foulkes estimate = -138.45318792 Ry estimated scf accuracy < 0.10497303 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.8 secs total energy = -138.41365459 Ry Harris-Foulkes estimate = -138.41495447 Ry estimated scf accuracy < 0.00390605 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 5.4 total cpu time spent up to now is 32.5 secs total energy = -138.41436495 Ry Harris-Foulkes estimate = -138.41464469 Ry estimated scf accuracy < 0.00050747 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 2.5 total cpu time spent up to now is 39.2 secs total energy = -138.41450510 Ry Harris-Foulkes estimate = -138.41452050 Ry estimated scf accuracy < 0.00003540 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 45.5 secs total energy = -138.41451329 Ry Harris-Foulkes estimate = -138.41451323 Ry estimated scf accuracy < 0.00000030 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 52.9 secs total energy = -138.41451345 Ry Harris-Foulkes estimate = -138.41451347 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 1.2 total cpu time spent up to now is 58.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5399 PWs) bands (ev): -17.9929 -17.9929 -17.8809 -17.8809 -13.8862 -13.8862 -13.5014 -13.5014 -6.7548 -6.7548 -5.9377 -5.9377 -4.1720 -4.1720 -4.1395 -4.1395 -4.0213 -4.0213 -3.9921 -3.9921 -1.9208 -1.9208 -1.6178 -1.6178 -1.4917 -1.4917 -1.3877 -1.3877 0.9271 0.9271 1.9079 1.9079 4.6539 4.6539 5.2834 5.2834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1645 ( 5413 PWs) bands (ev): -17.9660 -17.9660 -17.9101 -17.9101 -13.7925 -13.7925 -13.6004 -13.6004 -6.5648 -6.5648 -6.1607 -6.1607 -4.1308 -4.1308 -4.1124 -4.1124 -4.0322 -4.0322 -4.0033 -4.0033 -1.8522 -1.8522 -1.6532 -1.6532 -1.5309 -1.5309 -1.4387 -1.4387 1.1607 1.1607 1.6394 1.6394 4.9037 4.9037 5.2358 5.2358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1677-0.0000 ( 5419 PWs) bands (ev): -17.9777 -17.9777 -17.8765 -17.8765 -13.8653 -13.8653 -13.5190 -13.5190 -6.7280 -6.7280 -5.9863 -5.9863 -4.2690 -4.2690 -4.1932 -4.1932 -4.0904 -4.0904 -4.0453 -4.0453 -1.8954 -1.8954 -1.6451 -1.6451 -1.5197 -1.5197 -1.4290 -1.4290 0.9994 0.9994 1.8684 1.8684 4.9807 4.9807 5.6084 5.6084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1677 0.1645 ( 5403 PWs) bands (ev): -17.9533 -17.9533 -17.9028 -17.9028 -13.7808 -13.7808 -13.6079 -13.6079 -6.5528 -6.5528 -6.1843 -6.1843 -4.2391 -4.2391 -4.1847 -4.1847 -4.0913 -4.0913 -4.0668 -4.0668 -1.8258 -1.8258 -1.6522 -1.6522 -1.5495 -1.5495 -1.4732 -1.4732 1.2008 1.2008 1.6328 1.6328 5.1793 5.1793 5.5176 5.5176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3354-0.0000 ( 5430 PWs) bands (ev): -17.9402 -17.9402 -17.8697 -17.8697 -13.8083 -13.8083 -13.5692 -13.5692 -6.6465 -6.6465 -6.1245 -6.1245 -4.4686 -4.4686 -4.3785 -4.3785 -4.1690 -4.1690 -4.1234 -4.1234 -1.8762 -1.8762 -1.7402 -1.7402 -1.5786 -1.5786 -1.5193 -1.5193 1.2048 1.2048 1.7727 1.7727 5.7550 5.7550 6.3935 6.3935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3354 0.1645 ( 5428 PWs) bands (ev): -17.9231 -17.9231 -17.8878 -17.8878 -13.7496 -13.7496 -13.6301 -13.6301 -6.5122 -6.5122 -6.2482 -6.2482 -4.4888 -4.4888 -4.4148 -4.4148 -4.1641 -4.1641 -4.1399 -4.1399 -1.7981 -1.7981 -1.6963 -1.6963 -1.5733 -1.5733 -1.5318 -1.5318 1.2921 1.2921 1.5865 1.5865 5.8908 5.8908 6.2147 6.2147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5031-0.0000 ( 5432 PWs) bands (ev): -17.8997 -17.8997 -17.8744 -17.8744 -13.7288 -13.7288 -13.6436 -13.6436 -6.5071 -6.5071 -6.3185 -6.3185 -4.5846 -4.5846 -4.5463 -4.5463 -4.2006 -4.2006 -4.1840 -4.1840 -1.8870 -1.8870 -1.8509 -1.8509 -1.6080 -1.6080 -1.5893 -1.5893 1.4466 1.4466 1.6376 1.6376 6.3407 6.3407 6.5925 6.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5031 0.1645 ( 5441 PWs) bands (ev): -17.8934 -17.8934 -17.8808 -17.8808 -13.7078 -13.7078 -13.6653 -13.6653 -6.4372 -6.4372 -6.3395 -6.3395 -4.6520 -4.6520 -4.6173 -4.6173 -4.2041 -4.2041 -4.1945 -4.1945 -1.7993 -1.7993 -1.7625 -1.7625 -1.5848 -1.5848 -1.5573 -1.5573 1.3927 1.3927 1.4963 1.4963 6.4604 6.4604 6.6068 6.6068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0878-0.0000 ( 5419 PWs) bands (ev): -17.9777 -17.9777 -17.8765 -17.8765 -13.8653 -13.8653 -13.5190 -13.5190 -6.7280 -6.7280 -5.9863 -5.9863 -4.2690 -4.2690 -4.1932 -4.1932 -4.0904 -4.0904 -4.0453 -4.0453 -1.8954 -1.8954 -1.6451 -1.6451 -1.5197 -1.5197 -1.4290 -1.4290 0.9994 0.9994 1.8684 1.8684 4.9807 4.9807 5.6084 5.6084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0878 0.1645 ( 5403 PWs) bands (ev): -17.9533 -17.9533 -17.9028 -17.9028 -13.7808 -13.7808 -13.6079 -13.6079 -6.5528 -6.5528 -6.1843 -6.1843 -4.2391 -4.2391 -4.1847 -4.1847 -4.0913 -4.0913 -4.0668 -4.0668 -1.8258 -1.8258 -1.6522 -1.6522 -1.5495 -1.5495 -1.4732 -1.4732 1.2008 1.2008 1.6328 1.6328 5.1793 5.1793 5.5176 5.5176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2555-0.0000 ( 5423 PWs) bands (ev): -17.9453 -17.9453 -17.8731 -17.8731 -13.8151 -13.8151 -13.5696 -13.5696 -6.6586 -6.6586 -6.1175 -6.1175 -4.4298 -4.4298 -4.3173 -4.3173 -4.1444 -4.1444 -4.1105 -4.1105 -1.8543 -1.8543 -1.6741 -1.6741 -1.5704 -1.5704 -1.5252 -1.5252 1.1829 1.1829 1.7818 1.7818 5.5385 5.5385 6.2345 6.2345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2555 0.1645 ( 5400 PWs) bands (ev): -17.9277 -17.9277 -17.8916 -17.8916 -13.7549 -13.7549 -13.6322 -13.6322 -6.5205 -6.5205 -6.2471 -6.2471 -4.4477 -4.4477 -4.3620 -4.3620 -4.1372 -4.1372 -4.1200 -4.1200 -1.7716 -1.7716 -1.6503 -1.6503 -1.5540 -1.5540 -1.5349 -1.5349 1.2784 1.2784 1.5880 1.5880 5.6741 5.6741 6.0189 6.0189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4232-0.0000 ( 5441 PWs) bands (ev): -17.9041 -17.9041 -17.8756 -17.8756 -13.7369 -13.7369 -13.6400 -13.6400 -6.5276 -6.5276 -6.2997 -6.2997 -4.5395 -4.5395 -4.4898 -4.4898 -4.2259 -4.2259 -4.1871 -4.1871 -1.8431 -1.8431 -1.8108 -1.8108 -1.6502 -1.6502 -1.5730 -1.5730 1.4211 1.4211 1.6554 1.6554 6.4256 6.4256 6.8689 6.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4232 0.1645 ( 5431 PWs) bands (ev): -17.8970 -17.8970 -17.8827 -17.8827 -13.7131 -13.7131 -13.6647 -13.6647 -6.4494 -6.4494 -6.3317 -6.3317 -4.6077 -4.6077 -4.5661 -4.5661 -4.2189 -4.2189 -4.1991 -4.1991 -1.7499 -1.7499 -1.7096 -1.7096 -1.6123 -1.6123 -1.5743 -1.5743 1.3791 1.3791 1.5038 1.5038 6.5300 6.5300 6.7792 6.7792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5909-0.0000 ( 5426 PWs) bands (ev): -17.8943 -17.8943 -17.8730 -17.8730 -13.7186 -13.7186 -13.6480 -13.6480 -6.4793 -6.4793 -6.3406 -6.3406 -4.5723 -4.5723 -4.5507 -4.5507 -4.2978 -4.2978 -4.2162 -4.2162 -1.8974 -1.8974 -1.8635 -1.8635 -1.6830 -1.6830 -1.5578 -1.5578 1.4746 1.4746 1.6142 1.6142 6.5571 6.5571 6.9097 6.9097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5909 0.1645 ( 5439 PWs) bands (ev): -17.8890 -17.8890 -17.8783 -17.8783 -13.7012 -13.7012 -13.6659 -13.6659 -6.4208 -6.4208 -6.3489 -6.3489 -4.6429 -4.6429 -4.6155 -4.6155 -4.2897 -4.2897 -4.2455 -4.2455 -1.8076 -1.8076 -1.7650 -1.7650 -1.6200 -1.6200 -1.5761 -1.5761 1.4078 1.4078 1.4865 1.4865 6.7270 6.7270 6.9320 6.9320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4152 0.0000 ( 5440 PWs) bands (ev): -17.9288 -17.9288 -17.8621 -17.8621 -13.7930 -13.7930 -13.5682 -13.5682 -6.6172 -6.6172 -6.1402 -6.1402 -4.5146 -4.5146 -4.4900 -4.4900 -4.2514 -4.2514 -4.1993 -4.1993 -1.9140 -1.9140 -1.8662 -1.8662 -1.6082 -1.6082 -1.5206 -1.5206 1.2461 1.2461 1.7517 1.7517 6.2675 6.2675 6.9429 6.9430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4152 0.1645 ( 5435 PWs) bands (ev): -17.9125 -17.9125 -17.8792 -17.8792 -13.7378 -13.7378 -13.6255 -13.6255 -6.4924 -6.4924 -6.2506 -6.2506 -4.5416 -4.5416 -4.4977 -4.4977 -4.2625 -4.2625 -4.2306 -4.2306 -1.8449 -1.8449 -1.7699 -1.7699 -1.6179 -1.6179 -1.5573 -1.5573 1.3177 1.3177 1.5817 1.5817 6.4385 6.4385 6.7979 6.7979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2476 0.0000 ( 5416 PWs) bands (ev): -17.9653 -17.9653 -17.8670 -17.8670 -13.8502 -13.8502 -13.5152 -13.5152 -6.7041 -6.7041 -5.9937 -5.9937 -4.3875 -4.3875 -4.3311 -4.3311 -4.1521 -4.1521 -4.1086 -4.1086 -1.9206 -1.9206 -1.8060 -1.8060 -1.5313 -1.5313 -1.4617 -1.4617 1.0451 1.0451 1.8522 1.8522 5.6038 5.6038 6.1527 6.1527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2476 0.1645 ( 5409 PWs) bands (ev): -17.9416 -17.9416 -17.8925 -17.8925 -13.7684 -13.7684 -13.6011 -13.6011 -6.5358 -6.5358 -6.1824 -6.1824 -4.3589 -4.3589 -4.3261 -4.3261 -4.1633 -4.1633 -4.1220 -4.1220 -1.8553 -1.8553 -1.7280 -1.7280 -1.6146 -1.6146 -1.5278 -1.5278 1.2333 1.2333 1.6362 1.6362 5.7919 5.7919 6.1081 6.1081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0799 0.0000 ( 5422 PWs) bands (ev): -17.9853 -17.9853 -17.8750 -17.8750 -13.8772 -13.8772 -13.4987 -13.4987 -6.7416 -6.7416 -5.9408 -5.9408 -4.2653 -4.2653 -4.1905 -4.1905 -4.0937 -4.0937 -4.0207 -4.0207 -1.9309 -1.9309 -1.7123 -1.7123 -1.5032 -1.5032 -1.4136 -1.4136 0.9556 0.9556 1.8989 1.8989 5.0185 5.0185 5.5934 5.5934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0799 0.1645 ( 5413 PWs) bands (ev): -17.9588 -17.9588 -17.9037 -17.9037 -13.7850 -13.7850 -13.5960 -13.5960 -6.5553 -6.5553 -6.1592 -6.1592 -4.2321 -4.2321 -4.1740 -4.1740 -4.0939 -4.0939 -4.0274 -4.0274 -1.8641 -1.8641 -1.6764 -1.6764 -1.5943 -1.5943 -1.4789 -1.4789 1.1830 1.1830 1.6453 1.6453 5.2563 5.2563 5.5682 5.5682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1756-0.0000 ( 5430 PWs) bands (ev): -17.9402 -17.9402 -17.8697 -17.8697 -13.8083 -13.8083 -13.5692 -13.5692 -6.6465 -6.6465 -6.1245 -6.1245 -4.4686 -4.4686 -4.3785 -4.3785 -4.1690 -4.1690 -4.1234 -4.1234 -1.8762 -1.8762 -1.7402 -1.7402 -1.5786 -1.5786 -1.5193 -1.5193 1.2048 1.2048 1.7727 1.7727 5.7550 5.7550 6.3935 6.3935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1756 0.1645 ( 5428 PWs) bands (ev): -17.9231 -17.9231 -17.8878 -17.8878 -13.7496 -13.7496 -13.6301 -13.6301 -6.5122 -6.5122 -6.2482 -6.2482 -4.4888 -4.4888 -4.4148 -4.4148 -4.1641 -4.1641 -4.1399 -4.1399 -1.7981 -1.7981 -1.6963 -1.6963 -1.5733 -1.5733 -1.5318 -1.5318 1.2921 1.2921 1.5865 1.5865 5.8908 5.8908 6.2147 6.2147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3433-0.0000 ( 5441 PWs) bands (ev): -17.9041 -17.9041 -17.8756 -17.8756 -13.7369 -13.7369 -13.6400 -13.6400 -6.5276 -6.5276 -6.2997 -6.2997 -4.5395 -4.5395 -4.4898 -4.4898 -4.2259 -4.2259 -4.1871 -4.1871 -1.8431 -1.8431 -1.8108 -1.8108 -1.6502 -1.6502 -1.5730 -1.5730 1.4211 1.4211 1.6554 1.6554 6.4256 6.4256 6.8689 6.8689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3433 0.1645 ( 5431 PWs) bands (ev): -17.8970 -17.8970 -17.8827 -17.8827 -13.7131 -13.7131 -13.6647 -13.6647 -6.4494 -6.4494 -6.3317 -6.3317 -4.6077 -4.6077 -4.5661 -4.5661 -4.2189 -4.2189 -4.1991 -4.1991 -1.7499 -1.7499 -1.7096 -1.7096 -1.6123 -1.6123 -1.5743 -1.5743 1.3791 1.3791 1.5038 1.5038 6.5300 6.5300 6.7792 6.7792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5110-0.0000 ( 5441 PWs) bands (ev): -17.8919 -17.8919 -17.8723 -17.8723 -13.7140 -13.7140 -13.6499 -13.6499 -6.4660 -6.4660 -6.3500 -6.3500 -4.5375 -4.5375 -4.5007 -4.5007 -4.3975 -4.3975 -4.2655 -4.2655 -1.8912 -1.8912 -1.8447 -1.8447 -1.7393 -1.7393 -1.5547 -1.5547 1.4858 1.4858 1.6033 1.6033 6.8516 6.8516 7.5186 7.5187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5110 0.1645 ( 5434 PWs) bands (ev): -17.8870 -17.8870 -17.8773 -17.8773 -13.6983 -13.6983 -13.6662 -13.6662 -6.4132 -6.4132 -6.3529 -6.3529 -4.6081 -4.6081 -4.5763 -4.5763 -4.3717 -4.3717 -4.3035 -4.3035 -1.7857 -1.7857 -1.7468 -1.7468 -1.6537 -1.6537 -1.6096 -1.6096 1.4139 1.4139 1.4819 1.4819 7.1197 7.1197 7.6053 7.6055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6787-0.0000 ( 5443 PWs) bands (ev): -17.9196 -17.9196 -17.8560 -17.8560 -13.7806 -13.7806 -13.5675 -13.5675 -6.5914 -6.5914 -6.1526 -6.1526 -4.5731 -4.5731 -4.4926 -4.4926 -4.3364 -4.3364 -4.3118 -4.3118 -1.9750 -1.9750 -1.9146 -1.9146 -1.6357 -1.6357 -1.5350 -1.5350 1.2732 1.2732 1.7345 1.7345 6.7287 6.7287 7.4774 7.4775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6787 0.1645 ( 5457 PWs) bands (ev): -17.9040 -17.9040 -17.8723 -17.8723 -13.7282 -13.7282 -13.6217 -13.6217 -6.4749 -6.4749 -6.2522 -6.2522 -4.5432 -4.5432 -4.5139 -4.5139 -4.3836 -4.3836 -4.3583 -4.3583 -1.8741 -1.8741 -1.8056 -1.8056 -1.6513 -1.6513 -1.6072 -1.6072 1.3344 1.3344 1.5766 1.5766 6.9796 6.9796 7.5701 7.5701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3274 0.0000 ( 5438 PWs) bands (ev): -17.9497 -17.9497 -17.8552 -17.8552 -13.8312 -13.8312 -13.5105 -13.5105 -6.6717 -6.6717 -6.0029 -6.0029 -4.6084 -4.6084 -4.4101 -4.4101 -4.2684 -4.2684 -4.1458 -4.1458 -2.0062 -2.0062 -1.9407 -1.9407 -1.5484 -1.5484 -1.5034 -1.5034 1.0901 1.0901 1.8313 1.8313 6.4600 6.4600 6.8039 6.8039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3274 0.1645 ( 5434 PWs) bands (ev): -17.9269 -17.9269 -17.8797 -17.8797 -13.7528 -13.7528 -13.5926 -13.5926 -6.5125 -6.5125 -6.1796 -6.1796 -4.5582 -4.5582 -4.4552 -4.4552 -4.2513 -4.2513 -4.1696 -4.1696 -1.9072 -1.9072 -1.8371 -1.8371 -1.6565 -1.6565 -1.5983 -1.5983 1.2638 1.2638 1.6351 1.6351 6.6621 6.6621 6.9554 6.9554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1598-0.0000 ( 5442 PWs) bands (ev): -17.9684 -17.9684 -17.8617 -17.8617 -13.8570 -13.8570 -13.4926 -13.4926 -6.7100 -6.7100 -5.9476 -5.9476 -4.5235 -4.5235 -4.3127 -4.3127 -4.2013 -4.2013 -4.0518 -4.0518 -1.9659 -1.9659 -1.9189 -1.9189 -1.5193 -1.5193 -1.4694 -1.4694 1.0086 1.0086 1.8783 1.8783 5.9006 5.9006 6.2985 6.2985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1598 0.1645 ( 5420 PWs) bands (ev): -17.9427 -17.9427 -17.8894 -17.8894 -13.7681 -13.7681 -13.5861 -13.5861 -6.5323 -6.5323 -6.1550 -6.1550 -4.4743 -4.4743 -4.3675 -4.3675 -4.1498 -4.1498 -4.0642 -4.0642 -1.9000 -1.9000 -1.7990 -1.7990 -1.6555 -1.6555 -1.5663 -1.5663 1.2222 1.2222 1.6509 1.6509 6.1303 6.1303 6.3811 6.3811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0079-0.0000 ( 5416 PWs) bands (ev): -17.9653 -17.9653 -17.8670 -17.8670 -13.8502 -13.8502 -13.5152 -13.5152 -6.7041 -6.7041 -5.9937 -5.9937 -4.3875 -4.3875 -4.3311 -4.3311 -4.1521 -4.1521 -4.1086 -4.1086 -1.9206 -1.9206 -1.8060 -1.8060 -1.5313 -1.5313 -1.4617 -1.4617 1.0451 1.0451 1.8522 1.8522 5.6038 5.6038 6.1527 6.1527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0079 0.1645 ( 5409 PWs) bands (ev): -17.9416 -17.9416 -17.8925 -17.8925 -13.7684 -13.7684 -13.6011 -13.6011 -6.5358 -6.5358 -6.1824 -6.1824 -4.3588 -4.3588 -4.3262 -4.3262 -4.1633 -4.1633 -4.1220 -4.1220 -1.8553 -1.8553 -1.7281 -1.7281 -1.6146 -1.6146 -1.5278 -1.5278 1.2333 1.2333 1.6362 1.6362 5.7919 5.7919 6.1081 6.1081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2634-0.0000 ( 5432 PWs) bands (ev): -17.8997 -17.8997 -17.8744 -17.8744 -13.7288 -13.7288 -13.6436 -13.6436 -6.5071 -6.5071 -6.3185 -6.3185 -4.5846 -4.5846 -4.5463 -4.5463 -4.2006 -4.2006 -4.1840 -4.1840 -1.8870 -1.8870 -1.8509 -1.8509 -1.6080 -1.6080 -1.5893 -1.5893 1.4466 1.4466 1.6376 1.6376 6.3407 6.3407 6.5925 6.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2634 0.1645 ( 5441 PWs) bands (ev): -17.8934 -17.8934 -17.8808 -17.8808 -13.7078 -13.7078 -13.6653 -13.6653 -6.4372 -6.4372 -6.3395 -6.3395 -4.6520 -4.6520 -4.6173 -4.6173 -4.2041 -4.2041 -4.1945 -4.1945 -1.7993 -1.7993 -1.7625 -1.7625 -1.5848 -1.5848 -1.5573 -1.5573 1.3927 1.3927 1.4963 1.4963 6.4604 6.4604 6.6068 6.6068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4311-0.0000 ( 5426 PWs) bands (ev): -17.8943 -17.8943 -17.8730 -17.8730 -13.7186 -13.7186 -13.6480 -13.6480 -6.4793 -6.4793 -6.3406 -6.3406 -4.5723 -4.5723 -4.5507 -4.5507 -4.2978 -4.2978 -4.2162 -4.2162 -1.8974 -1.8974 -1.8635 -1.8635 -1.6830 -1.6830 -1.5578 -1.5578 1.4746 1.4746 1.6142 1.6142 6.5571 6.5571 6.9097 6.9097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4311 0.1645 ( 5439 PWs) bands (ev): -17.8890 -17.8890 -17.8783 -17.8783 -13.7012 -13.7012 -13.6659 -13.6659 -6.4208 -6.4208 -6.3489 -6.3489 -4.6429 -4.6429 -4.6155 -4.6155 -4.2897 -4.2897 -4.2455 -4.2455 -1.8076 -1.8076 -1.7650 -1.7650 -1.6200 -1.6200 -1.5761 -1.5761 1.4078 1.4078 1.4865 1.4865 6.7270 6.7270 6.9320 6.9320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5988-0.0000 ( 5443 PWs) bands (ev): -17.9196 -17.9196 -17.8560 -17.8560 -13.7806 -13.7806 -13.5675 -13.5675 -6.5914 -6.5914 -6.1526 -6.1526 -4.5731 -4.5731 -4.4926 -4.4926 -4.3364 -4.3364 -4.3118 -4.3118 -1.9750 -1.9750 -1.9146 -1.9146 -1.6357 -1.6357 -1.5350 -1.5350 1.2732 1.2732 1.7345 1.7345 6.7287 6.7287 7.4774 7.4775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5988 0.1645 ( 5457 PWs) bands (ev): -17.9040 -17.9040 -17.8723 -17.8723 -13.7282 -13.7282 -13.6217 -13.6217 -6.4749 -6.4749 -6.2522 -6.2522 -4.5432 -4.5432 -4.5139 -4.5139 -4.3836 -4.3836 -4.3583 -4.3583 -1.8741 -1.8741 -1.8056 -1.8056 -1.6513 -1.6513 -1.6072 -1.6072 1.3344 1.3344 1.5766 1.5766 6.9796 6.9796 7.5700 7.5701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7665-0.0000 ( 5437 PWs) bands (ev): -17.9427 -17.9427 -17.8499 -17.8499 -13.8227 -13.8227 -13.5083 -13.5083 -6.6560 -6.6560 -6.0071 -6.0071 -4.7039 -4.7039 -4.4444 -4.4444 -4.3186 -4.3186 -4.1608 -4.1608 -2.0852 -2.0852 -1.9562 -1.9562 -1.5579 -1.5579 -1.5215 -1.5215 1.1068 1.1068 1.8218 1.8218 6.8610 6.8610 6.9315 6.9316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7665 0.1645 ( 5444 PWs) bands (ev): -17.9203 -17.9203 -17.8739 -17.8739 -13.7458 -13.7458 -13.5887 -13.5887 -6.5012 -6.5012 -6.1780 -6.1780 -4.6449 -4.6449 -4.5147 -4.5147 -4.2853 -4.2853 -4.1896 -4.1896 -1.9472 -1.9472 -1.8689 -1.8689 -1.6691 -1.6691 -1.6339 -1.6339 1.2748 1.2748 1.6334 1.6334 7.1277 7.1278 7.1832 7.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2396 0.0000 ( 5444 PWs) bands (ev): -17.9547 -17.9547 -17.8510 -17.8510 -13.8406 -13.8406 -13.4876 -13.4876 -6.6822 -6.6822 -5.9530 -5.9530 -4.7203 -4.7203 -4.4476 -4.4476 -4.2396 -4.2396 -4.0716 -4.0716 -2.0979 -2.0979 -1.9781 -1.9781 -1.5377 -1.5377 -1.5059 -1.5059 1.0426 1.0426 1.8613 1.8613 6.6949 6.6949 6.7097 6.7097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2396 0.1645 ( 5421 PWs) bands (ev): -17.9297 -17.9297 -17.8779 -17.8779 -13.7545 -13.7545 -13.5782 -13.5782 -6.5120 -6.5120 -6.1509 -6.1509 -4.6595 -4.6595 -4.5237 -4.5237 -4.1818 -4.1818 -4.0898 -4.0898 -1.9593 -1.9593 -1.8911 -1.8911 -1.6766 -1.6766 -1.6356 -1.6356 1.2457 1.2457 1.6501 1.6501 6.9454 6.9454 6.9563 6.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0719-0.0000 ( 5438 PWs) bands (ev): -17.9497 -17.9497 -17.8552 -17.8552 -13.8312 -13.8312 -13.5105 -13.5105 -6.6717 -6.6717 -6.0029 -6.0029 -4.6084 -4.6084 -4.4101 -4.4101 -4.2684 -4.2684 -4.1458 -4.1458 -2.0062 -2.0062 -1.9407 -1.9407 -1.5484 -1.5484 -1.5034 -1.5034 1.0901 1.0901 1.8313 1.8313 6.4600 6.4600 6.8039 6.8039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0719 0.1645 ( 5434 PWs) bands (ev): -17.9269 -17.9269 -17.8797 -17.8797 -13.7528 -13.7528 -13.5926 -13.5926 -6.5125 -6.5125 -6.1796 -6.1796 -4.5582 -4.5582 -4.4552 -4.4552 -4.2513 -4.2513 -4.1696 -4.1696 -1.9072 -1.9072 -1.8371 -1.8371 -1.6565 -1.6565 -1.5983 -1.5983 1.2639 1.2639 1.6351 1.6351 6.6621 6.6621 6.9554 6.9554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0957-0.0000 ( 5440 PWs) bands (ev): -17.9288 -17.9288 -17.8621 -17.8621 -13.7930 -13.7930 -13.5682 -13.5682 -6.6172 -6.6172 -6.1402 -6.1402 -4.5146 -4.5146 -4.4900 -4.4900 -4.2514 -4.2514 -4.1993 -4.1993 -1.9140 -1.9140 -1.8662 -1.8662 -1.6082 -1.6082 -1.5206 -1.5206 1.2461 1.2461 1.7517 1.7517 6.2675 6.2675 6.9429 6.9429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0957 0.1645 ( 5435 PWs) bands (ev): -17.9125 -17.9125 -17.8792 -17.8792 -13.7378 -13.7378 -13.6255 -13.6255 -6.4924 -6.4924 -6.2506 -6.2506 -4.5416 -4.5416 -4.4977 -4.4977 -4.2625 -4.2625 -4.2306 -4.2306 -1.8449 -1.8449 -1.7699 -1.7699 -1.6179 -1.6179 -1.5573 -1.5573 1.3177 1.3177 1.5816 1.5816 6.4385 6.4385 6.7979 6.7979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1677 0.1645 ( 5403 PWs) bands (ev): -17.9533 -17.9533 -17.9028 -17.9028 -13.7808 -13.7808 -13.6079 -13.6079 -6.5528 -6.5528 -6.1842 -6.1842 -4.2391 -4.2391 -4.1847 -4.1847 -4.0914 -4.0914 -4.0668 -4.0668 -1.8258 -1.8258 -1.6522 -1.6522 -1.5495 -1.5495 -1.4732 -1.4732 1.2008 1.2008 1.6328 1.6328 5.1793 5.1793 5.5176 5.5176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3354 0.1645 ( 5428 PWs) bands (ev): -17.9231 -17.9231 -17.8878 -17.8878 -13.7496 -13.7496 -13.6301 -13.6301 -6.5123 -6.5123 -6.2482 -6.2482 -4.4888 -4.4888 -4.4148 -4.4148 -4.1641 -4.1641 -4.1399 -4.1399 -1.7981 -1.7981 -1.6963 -1.6963 -1.5733 -1.5733 -1.5318 -1.5318 1.2921 1.2921 1.5866 1.5866 5.8908 5.8908 6.2147 6.2147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5031 0.1645 ( 5441 PWs) bands (ev): -17.8934 -17.8934 -17.8808 -17.8808 -13.7078 -13.7078 -13.6653 -13.6653 -6.4372 -6.4372 -6.3395 -6.3395 -4.6520 -4.6520 -4.6173 -4.6173 -4.2041 -4.2041 -4.1945 -4.1945 -1.7993 -1.7993 -1.7625 -1.7625 -1.5848 -1.5848 -1.5573 -1.5573 1.3927 1.3927 1.4964 1.4964 6.4604 6.4604 6.6068 6.6068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.0878 0.1645 ( 5403 PWs) bands (ev): -17.9533 -17.9533 -17.9028 -17.9028 -13.7808 -13.7808 -13.6079 -13.6079 -6.5528 -6.5528 -6.1842 -6.1842 -4.2391 -4.2391 -4.1847 -4.1847 -4.0914 -4.0914 -4.0668 -4.0668 -1.8258 -1.8258 -1.6522 -1.6522 -1.5495 -1.5495 -1.4732 -1.4732 1.2008 1.2008 1.6328 1.6328 5.1793 5.1793 5.5176 5.5176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2555 0.1645 ( 5400 PWs) bands (ev): -17.9277 -17.9277 -17.8916 -17.8916 -13.7549 -13.7549 -13.6322 -13.6322 -6.5205 -6.5205 -6.2471 -6.2471 -4.4476 -4.4476 -4.3620 -4.3620 -4.1372 -4.1372 -4.1200 -4.1200 -1.7716 -1.7716 -1.6503 -1.6503 -1.5540 -1.5540 -1.5349 -1.5349 1.2783 1.2783 1.5880 1.5880 5.6740 5.6740 6.0189 6.0189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4232 0.1645 ( 5431 PWs) bands (ev): -17.8970 -17.8970 -17.8827 -17.8827 -13.7131 -13.7131 -13.6647 -13.6647 -6.4494 -6.4494 -6.3317 -6.3317 -4.6077 -4.6077 -4.5661 -4.5661 -4.2189 -4.2189 -4.1991 -4.1991 -1.7499 -1.7499 -1.7096 -1.7096 -1.6123 -1.6123 -1.5743 -1.5743 1.3790 1.3790 1.5038 1.5038 6.5300 6.5300 6.7792 6.7792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5909 0.1645 ( 5439 PWs) bands (ev): -17.8890 -17.8890 -17.8783 -17.8783 -13.7012 -13.7012 -13.6659 -13.6659 -6.4208 -6.4208 -6.3489 -6.3489 -4.6429 -4.6429 -4.6155 -4.6155 -4.2897 -4.2897 -4.2455 -4.2455 -1.8076 -1.8076 -1.7650 -1.7650 -1.6200 -1.6200 -1.5761 -1.5761 1.4078 1.4078 1.4864 1.4864 6.7270 6.7270 6.9320 6.9320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4152 0.1645 ( 5435 PWs) bands (ev): -17.9125 -17.9125 -17.8792 -17.8792 -13.7378 -13.7378 -13.6255 -13.6255 -6.4924 -6.4924 -6.2506 -6.2506 -4.5416 -4.5416 -4.4977 -4.4977 -4.2625 -4.2625 -4.2306 -4.2306 -1.8449 -1.8449 -1.7699 -1.7699 -1.6179 -1.6179 -1.5573 -1.5573 1.3177 1.3177 1.5816 1.5816 6.4385 6.4385 6.7979 6.7979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2476 0.1645 ( 5409 PWs) bands (ev): -17.9416 -17.9416 -17.8925 -17.8925 -13.7684 -13.7684 -13.6011 -13.6011 -6.5358 -6.5358 -6.1824 -6.1824 -4.3588 -4.3588 -4.3262 -4.3262 -4.1633 -4.1633 -4.1220 -4.1220 -1.8553 -1.8553 -1.7281 -1.7281 -1.6146 -1.6146 -1.5278 -1.5278 1.2333 1.2333 1.6362 1.6362 5.7919 5.7919 6.1081 6.1081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0799 0.1645 ( 5413 PWs) bands (ev): -17.9588 -17.9588 -17.9037 -17.9037 -13.7850 -13.7850 -13.5960 -13.5960 -6.5553 -6.5553 -6.1592 -6.1592 -4.2321 -4.2321 -4.1740 -4.1740 -4.0939 -4.0939 -4.0274 -4.0274 -1.8641 -1.8641 -1.6764 -1.6764 -1.5943 -1.5943 -1.4789 -1.4789 1.1830 1.1830 1.6453 1.6453 5.2563 5.2563 5.5682 5.5682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1756 0.1645 ( 5428 PWs) bands (ev): -17.9231 -17.9231 -17.8878 -17.8878 -13.7496 -13.7496 -13.6301 -13.6301 -6.5123 -6.5123 -6.2482 -6.2482 -4.4888 -4.4888 -4.4148 -4.4148 -4.1641 -4.1641 -4.1399 -4.1399 -1.7981 -1.7981 -1.6963 -1.6963 -1.5733 -1.5733 -1.5318 -1.5318 1.2921 1.2921 1.5866 1.5866 5.8908 5.8908 6.2147 6.2147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3433 0.1645 ( 5431 PWs) bands (ev): -17.8970 -17.8970 -17.8827 -17.8827 -13.7131 -13.7131 -13.6647 -13.6647 -6.4494 -6.4494 -6.3317 -6.3317 -4.6077 -4.6077 -4.5661 -4.5661 -4.2189 -4.2189 -4.1991 -4.1991 -1.7499 -1.7499 -1.7096 -1.7096 -1.6123 -1.6123 -1.5743 -1.5743 1.3790 1.3790 1.5038 1.5038 6.5299 6.5300 6.7792 6.7792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5110 0.1645 ( 5434 PWs) bands (ev): -17.8870 -17.8870 -17.8773 -17.8773 -13.6983 -13.6983 -13.6662 -13.6662 -6.4132 -6.4132 -6.3529 -6.3529 -4.6081 -4.6081 -4.5763 -4.5763 -4.3717 -4.3717 -4.3035 -4.3035 -1.7857 -1.7857 -1.7468 -1.7468 -1.6537 -1.6537 -1.6096 -1.6096 1.4139 1.4139 1.4819 1.4819 7.1197 7.1197 7.6053 7.6053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.6787 0.1645 ( 5457 PWs) bands (ev): -17.9040 -17.9040 -17.8723 -17.8723 -13.7282 -13.7282 -13.6217 -13.6217 -6.4749 -6.4749 -6.2523 -6.2523 -4.5432 -4.5432 -4.5139 -4.5139 -4.3835 -4.3835 -4.3583 -4.3583 -1.8741 -1.8741 -1.8056 -1.8056 -1.6513 -1.6513 -1.6072 -1.6072 1.3344 1.3344 1.5765 1.5765 6.9796 6.9796 7.5700 7.5701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3274 0.1645 ( 5434 PWs) bands (ev): -17.9269 -17.9269 -17.8797 -17.8797 -13.7528 -13.7528 -13.5926 -13.5926 -6.5125 -6.5125 -6.1796 -6.1796 -4.5582 -4.5582 -4.4552 -4.4552 -4.2513 -4.2513 -4.1696 -4.1696 -1.9072 -1.9072 -1.8371 -1.8371 -1.6565 -1.6565 -1.5983 -1.5983 1.2639 1.2639 1.6351 1.6351 6.6621 6.6621 6.9554 6.9554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1598 0.1645 ( 5420 PWs) bands (ev): -17.9427 -17.9427 -17.8894 -17.8894 -13.7681 -13.7681 -13.5861 -13.5861 -6.5323 -6.5323 -6.1550 -6.1550 -4.4743 -4.4743 -4.3675 -4.3675 -4.1498 -4.1498 -4.0642 -4.0642 -1.9000 -1.9000 -1.7990 -1.7990 -1.6555 -1.6555 -1.5663 -1.5663 1.2222 1.2222 1.6509 1.6509 6.1303 6.1303 6.3811 6.3811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0079 0.1645 ( 5409 PWs) bands (ev): -17.9416 -17.9416 -17.8925 -17.8925 -13.7684 -13.7684 -13.6011 -13.6011 -6.5358 -6.5358 -6.1824 -6.1824 -4.3589 -4.3589 -4.3261 -4.3261 -4.1633 -4.1633 -4.1220 -4.1220 -1.8553 -1.8553 -1.7280 -1.7280 -1.6146 -1.6146 -1.5278 -1.5278 1.2333 1.2333 1.6362 1.6362 5.7919 5.7919 6.1081 6.1081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2634 0.1645 ( 5441 PWs) bands (ev): -17.8934 -17.8934 -17.8808 -17.8808 -13.7078 -13.7078 -13.6653 -13.6653 -6.4372 -6.4372 -6.3395 -6.3395 -4.6520 -4.6520 -4.6173 -4.6173 -4.2041 -4.2041 -4.1945 -4.1945 -1.7993 -1.7993 -1.7625 -1.7625 -1.5848 -1.5848 -1.5573 -1.5573 1.3927 1.3927 1.4964 1.4964 6.4604 6.4604 6.6068 6.6068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4311 0.1645 ( 5439 PWs) bands (ev): -17.8890 -17.8890 -17.8783 -17.8783 -13.7012 -13.7012 -13.6659 -13.6659 -6.4208 -6.4208 -6.3489 -6.3489 -4.6429 -4.6429 -4.6155 -4.6155 -4.2897 -4.2897 -4.2455 -4.2455 -1.8076 -1.8076 -1.7650 -1.7650 -1.6200 -1.6200 -1.5761 -1.5761 1.4078 1.4078 1.4864 1.4864 6.7270 6.7270 6.9320 6.9320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.5988 0.1645 ( 5457 PWs) bands (ev): -17.9040 -17.9040 -17.8723 -17.8723 -13.7282 -13.7282 -13.6217 -13.6217 -6.4749 -6.4749 -6.2523 -6.2523 -4.5432 -4.5432 -4.5139 -4.5139 -4.3835 -4.3835 -4.3583 -4.3583 -1.8741 -1.8741 -1.8056 -1.8056 -1.6513 -1.6513 -1.6072 -1.6072 1.3344 1.3344 1.5765 1.5765 6.9796 6.9796 7.5701 7.5702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.7665 0.1645 ( 5444 PWs) bands (ev): -17.9203 -17.9203 -17.8739 -17.8739 -13.7458 -13.7458 -13.5887 -13.5887 -6.5012 -6.5012 -6.1780 -6.1780 -4.6449 -4.6449 -4.5147 -4.5147 -4.2853 -4.2853 -4.1896 -4.1896 -1.9472 -1.9472 -1.8689 -1.8689 -1.6691 -1.6691 -1.6339 -1.6339 1.2748 1.2748 1.6334 1.6334 7.1277 7.1277 7.1832 7.1832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2396 0.1645 ( 5421 PWs) bands (ev): -17.9297 -17.9297 -17.8779 -17.8779 -13.7545 -13.7545 -13.5782 -13.5782 -6.5120 -6.5120 -6.1509 -6.1509 -4.6595 -4.6595 -4.5237 -4.5237 -4.1818 -4.1818 -4.0898 -4.0898 -1.9593 -1.9593 -1.8911 -1.8911 -1.6766 -1.6766 -1.6356 -1.6356 1.2457 1.2457 1.6501 1.6501 6.9454 6.9454 6.9563 6.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.0719 0.1645 ( 5434 PWs) bands (ev): -17.9269 -17.9269 -17.8797 -17.8797 -13.7528 -13.7528 -13.5926 -13.5926 -6.5125 -6.5125 -6.1796 -6.1796 -4.5582 -4.5582 -4.4552 -4.4552 -4.2513 -4.2513 -4.1696 -4.1696 -1.9072 -1.9072 -1.8371 -1.8371 -1.6565 -1.6565 -1.5983 -1.5983 1.2638 1.2638 1.6351 1.6351 6.6621 6.6621 6.9554 6.9554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0957 0.1645 ( 5435 PWs) bands (ev): -17.9125 -17.9125 -17.8792 -17.8792 -13.7378 -13.7378 -13.6255 -13.6255 -6.4924 -6.4924 -6.2506 -6.2506 -4.5416 -4.5416 -4.4977 -4.4977 -4.2625 -4.2625 -4.2306 -4.2306 -1.8449 -1.8449 -1.7699 -1.7699 -1.6179 -1.6179 -1.5573 -1.5573 1.3177 1.3177 1.5817 1.5817 6.4385 6.4385 6.7979 6.7979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.3838 ev ! total energy = -138.41451345 Ry Harris-Foulkes estimate = -138.41451345 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.50835474 Ry hartree contribution = 33.10066016 Ry xc contribution = -43.03305118 Ry ewald contribution = -78.97376769 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Cl2.save init_run : 1.75s CPU 2.20s WALL ( 1 calls) electrons : 52.40s CPU 54.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.77s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 43.88s CPU 46.12s WALL ( 8 calls) sum_band : 8.04s CPU 8.14s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.03s WALL ( 8 calls) newd : 0.43s CPU 0.44s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.13s WALL ( 1258 calls) cegterg : 40.40s CPU 40.93s WALL ( 592 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.38s WALL ( 592 calls) addusdens : 0.18s CPU 0.18s WALL ( 8 calls) Called by *egterg: h_psi : 28.36s CPU 29.05s WALL ( 2544 calls) s_psi : 1.61s CPU 1.56s WALL ( 2544 calls) g_psi : 0.04s CPU 0.07s WALL ( 1878 calls) cdiaghg : 8.39s CPU 8.31s WALL ( 2396 calls) cegterg:over : 1.02s CPU 0.99s WALL ( 1878 calls) cegterg:upda : 0.99s CPU 0.97s WALL ( 1878 calls) cegterg:last : 0.27s CPU 0.33s WALL ( 592 calls) cdiaghg:chol : 0.48s CPU 0.51s WALL ( 2396 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 2396 calls) cdiaghg:para : 0.48s CPU 0.51s WALL ( 4792 calls) Called by h_psi: h_psi:vloc : 24.87s CPU 25.51s WALL ( 2544 calls) h_psi:vnl : 3.38s CPU 3.47s WALL ( 2544 calls) add_vuspsi : 1.76s CPU 1.81s WALL ( 2544 calls) General routines calbec : 2.06s CPU 2.15s WALL ( 3136 calls) fft : 0.05s CPU 0.07s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 27.71s CPU 28.32s WALL ( 271848 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 8.89s CPU 9.18s WALL ( 272154 calls) PWSCF : 0m57.74s CPU 1m 3.58s WALL This run was terminated on: 17: 6:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=