Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:20 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 23 19 6 1163 857 138 Max 24 20 7 1174 886 148 Sum 849 709 217 42041 31315 5189 bravais-lattice index = 14 lattice parameter (alat) = 7.1388 a.u. unit-cell volume = 743.1265 (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)= 7.138829 celldm(2)= 1.000000 celldm(3)= 2.158373 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.323122 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.323122 0.946357 0.000000 ) a(3) = ( 0.000000 0.000000 2.158373 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.341437 -0.000000 ) b(2) = ( 0.000000 1.056683 -0.000000 ) b(3) = ( 0.000000 0.000000 0.463312 ) 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 0.1544373), wk = 0.0136054 k( 3) = ( 0.0000000 0.1509548 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1509548 0.1544373), wk = 0.0136054 k( 5) = ( 0.0000000 0.3019095 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.3019095 0.1544373), wk = 0.0136054 k( 7) = ( 0.0000000 0.4528643 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4528643 0.1544373), wk = 0.0136054 k( 9) = ( 0.1428571 0.0487768 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0487768 0.1544373), wk = 0.0136054 k( 11) = ( 0.1428571 0.1997315 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1997315 0.1544373), wk = 0.0136054 k( 13) = ( 0.1428571 0.3506863 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.3506863 0.1544373), wk = 0.0136054 k( 15) = ( 0.1428571 0.5016410 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.5016410 0.1544373), wk = 0.0136054 k( 17) = ( 0.1428571 -0.4040875 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4040875 0.1544373), wk = 0.0136054 k( 19) = ( 0.1428571 -0.2531327 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2531327 0.1544373), wk = 0.0136054 k( 21) = ( 0.1428571 -0.1021780 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1021780 0.1544373), wk = 0.0136054 k( 23) = ( 0.2857143 0.0975536 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.0975536 0.1544373), wk = 0.0136054 k( 25) = ( 0.2857143 0.2485083 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.2485083 0.1544373), wk = 0.0136054 k( 27) = ( 0.2857143 0.3994631 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.3994631 0.1544373), wk = 0.0136054 k( 29) = ( 0.2857143 0.5504178 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.5504178 0.1544373), wk = 0.0136054 k( 31) = ( 0.2857143 -0.3553107 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3553107 0.1544373), wk = 0.0136054 k( 33) = ( 0.2857143 -0.2043559 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2043559 0.1544373), wk = 0.0136054 k( 35) = ( 0.2857143 -0.0534012 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.0534012 0.1544373), wk = 0.0136054 k( 37) = ( 0.4285714 0.1463303 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.1463303 0.1544373), wk = 0.0136054 k( 39) = ( 0.4285714 0.2972851 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.2972851 0.1544373), wk = 0.0136054 k( 41) = ( 0.4285714 0.4482399 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.4482399 0.1544373), wk = 0.0136054 k( 43) = ( 0.4285714 0.5991946 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.5991946 0.1544373), wk = 0.0136054 k( 45) = ( 0.4285714 -0.3065339 0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.3065339 0.1544373), wk = 0.0136054 k( 47) = ( 0.4285714 -0.1555792 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.1555792 0.1544373), wk = 0.0136054 k( 49) = ( 0.4285714 -0.0046244 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.0046244 0.1544373), wk = 0.0136054 k( 51) = ( 0.0000000 -0.1509548 0.1544373), wk = 0.0136054 k( 52) = ( 0.0000000 -0.3019095 0.1544373), wk = 0.0136054 k( 53) = ( 0.0000000 -0.4528643 0.1544373), wk = 0.0136054 k( 54) = ( -0.1428571 -0.0487768 0.1544373), wk = 0.0136054 k( 55) = ( -0.1428571 -0.1997315 0.1544373), wk = 0.0136054 k( 56) = ( -0.1428571 -0.3506863 0.1544373), wk = 0.0136054 k( 57) = ( -0.1428571 -0.5016410 0.1544373), wk = 0.0136054 k( 58) = ( -0.1428571 0.4040875 0.1544373), wk = 0.0136054 k( 59) = ( -0.1428571 0.2531327 0.1544373), wk = 0.0136054 k( 60) = ( -0.1428571 0.1021780 0.1544373), wk = 0.0136054 k( 61) = ( -0.2857143 -0.0975536 0.1544373), wk = 0.0136054 k( 62) = ( -0.2857143 -0.2485083 0.1544373), wk = 0.0136054 k( 63) = ( -0.2857143 -0.3994631 0.1544373), wk = 0.0136054 k( 64) = ( -0.2857143 -0.5504178 0.1544373), wk = 0.0136054 k( 65) = ( -0.2857143 0.3553107 0.1544373), wk = 0.0136054 k( 66) = ( -0.2857143 0.2043559 0.1544373), wk = 0.0136054 k( 67) = ( -0.2857143 0.0534012 0.1544373), wk = 0.0136054 k( 68) = ( -0.4285714 -0.1463303 0.1544373), wk = 0.0136054 k( 69) = ( -0.4285714 -0.2972851 0.1544373), wk = 0.0136054 k( 70) = ( -0.4285714 -0.4482399 0.1544373), wk = 0.0136054 k( 71) = ( -0.4285714 -0.5991946 0.1544373), wk = 0.0136054 k( 72) = ( -0.4285714 0.3065339 0.1544373), wk = 0.0136054 k( 73) = ( -0.4285714 0.1555792 0.1544373), wk = 0.0136054 k( 74) = ( -0.4285714 0.0046244 0.1544373), 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: 42041 G-vectors FFT dimensions: ( 36, 36, 75) Smooth grid: 31315 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 224, 36) NL pseudopotentials 0.23 Mb ( 112, 136) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1165) G-vector shells 0.00 Mb ( 559) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 224, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000004 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 2.5 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 2.8 total cpu time spent up to now is 12.9 secs total energy = -138.39937595 Ry Harris-Foulkes estimate = -138.44347075 Ry estimated scf accuracy < 0.09965668 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -138.40682247 Ry Harris-Foulkes estimate = -138.40825504 Ry estimated scf accuracy < 0.00394224 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 5.3 total cpu time spent up to now is 23.3 secs total energy = -138.40750149 Ry Harris-Foulkes estimate = -138.40782822 Ry estimated scf accuracy < 0.00059644 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 2.7 total cpu time spent up to now is 28.1 secs total energy = -138.40764966 Ry Harris-Foulkes estimate = -138.40765769 Ry estimated scf accuracy < 0.00002437 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 32.4 secs total energy = -138.40765505 Ry Harris-Foulkes estimate = -138.40765492 Ry estimated scf accuracy < 0.00000031 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.9 total cpu time spent up to now is 37.4 secs total energy = -138.40765517 Ry Harris-Foulkes estimate = -138.40765518 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3941 PWs) bands (ev): -15.9361 -15.9361 -15.7041 -15.7041 -11.7986 -11.7986 -11.1333 -11.1333 -4.6210 -4.6210 -3.6103 -3.6103 -1.7608 -1.7608 -1.7144 -1.7144 -1.3017 -1.3017 -1.2871 -1.2871 0.1754 0.1754 0.5664 0.5664 0.8157 0.8157 0.9184 0.9184 3.4893 3.4893 4.1781 4.1781 7.9223 7.9223 8.2413 8.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544 ( 3897 PWs) bands (ev): -15.8824 -15.8824 -15.7668 -15.7668 -11.6357 -11.6357 -11.3042 -11.3042 -4.3968 -4.3968 -3.9063 -3.9063 -1.6402 -1.6402 -1.6316 -1.6316 -1.2969 -1.2969 -1.2897 -1.2897 0.1887 0.1887 0.3979 0.3979 0.8400 0.8400 0.8912 0.8912 3.5955 3.5955 3.9343 3.9343 8.2202 8.2202 8.4157 8.4157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510-0.0000 ( 3932 PWs) bands (ev): -15.8955 -15.8955 -15.6844 -15.6844 -11.7646 -11.7646 -11.1681 -11.1681 -4.6095 -4.6095 -3.6685 -3.6685 -1.9406 -1.9406 -1.9015 -1.9015 -1.4287 -1.4287 -1.4152 -1.4152 0.3129 0.3129 0.6251 0.6251 0.7665 0.7665 0.8656 0.8656 3.5066 3.5066 4.1401 4.1401 8.3206 8.3206 8.5147 8.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 0.1544 ( 3914 PWs) bands (ev): -15.8463 -15.8463 -15.7410 -15.7410 -11.6182 -11.6182 -11.3208 -11.3208 -4.3992 -4.3992 -3.9390 -3.9390 -1.9096 -1.9096 -1.8004 -1.8004 -1.4204 -1.4204 -1.4063 -1.4063 0.3019 0.3019 0.5024 0.5024 0.7960 0.7960 0.8488 0.8488 3.6400 3.6400 3.9606 3.9606 8.4489 8.4489 8.6774 8.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3019-0.0000 ( 3913 PWs) bands (ev): -15.7952 -15.7952 -15.6458 -15.6458 -11.6731 -11.6731 -11.2656 -11.2656 -4.5628 -4.5628 -3.8580 -3.8580 -2.3934 -2.3934 -2.2489 -2.2489 -1.5503 -1.5503 -1.5422 -1.5422 0.4226 0.4226 0.5269 0.5269 0.6820 0.6820 0.8135 0.8135 3.6629 3.6629 4.0753 4.0753 9.0739 9.0739 9.1647 9.1647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3019 0.1544 ( 3919 PWs) bands (ev): -15.7596 -15.7596 -15.6850 -15.6850 -11.5728 -11.5728 -11.3694 -11.3694 -4.3822 -4.3822 -4.0182 -4.0182 -2.4527 -2.4527 -2.2794 -2.2794 -1.5518 -1.5518 -1.5235 -1.5235 0.4113 0.4113 0.5628 0.5628 0.7495 0.7495 0.8194 0.8194 3.7359 3.7359 3.9571 3.9571 9.0710 9.0710 9.2276 9.2277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4529-0.0000 ( 3915 PWs) bands (ev): -15.6901 -15.6901 -15.6357 -15.6357 -11.5459 -11.5459 -11.4022 -11.4022 -4.4282 -4.4282 -4.1617 -4.1617 -2.6152 -2.6152 -2.5349 -2.5349 -1.5972 -1.5972 -1.5922 -1.5922 0.3087 0.3087 0.3206 0.3206 0.7433 0.7433 0.8002 0.8002 3.8830 3.8830 4.0138 4.0138 9.1606 9.1606 9.1803 9.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4529 0.1544 ( 3920 PWs) bands (ev): -15.6766 -15.6766 -15.6494 -15.6494 -11.5113 -11.5113 -11.4395 -11.4395 -4.2924 -4.2924 -4.1393 -4.1393 -2.7866 -2.7866 -2.6899 -2.6899 -1.6183 -1.6183 -1.6015 -1.6015 0.3800 0.3800 0.4391 0.4391 0.8321 0.8321 0.8952 0.8952 3.8102 3.8102 3.8940 3.8940 9.3212 9.3212 9.3432 9.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0488-0.0000 ( 3932 PWs) bands (ev): -15.8955 -15.8955 -15.6844 -15.6844 -11.7646 -11.7646 -11.1681 -11.1681 -4.6095 -4.6095 -3.6685 -3.6685 -1.9406 -1.9406 -1.9015 -1.9015 -1.4287 -1.4287 -1.4152 -1.4152 0.3129 0.3129 0.6251 0.6251 0.7665 0.7665 0.8656 0.8656 3.5066 3.5066 4.1401 4.1401 8.3206 8.3206 8.5147 8.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0488 0.1544 ( 3914 PWs) bands (ev): -15.8463 -15.8463 -15.7410 -15.7410 -11.6182 -11.6182 -11.3208 -11.3208 -4.3992 -4.3992 -3.9390 -3.9390 -1.9096 -1.9096 -1.8004 -1.8004 -1.4204 -1.4204 -1.4063 -1.4063 0.3019 0.3019 0.5024 0.5024 0.7960 0.7960 0.8488 0.8488 3.6400 3.6400 3.9606 3.9606 8.4489 8.4489 8.6774 8.6775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1997-0.0000 ( 3925 PWs) bands (ev): -15.8301 -15.8301 -15.6666 -15.6666 -11.7064 -11.7064 -11.2535 -11.2535 -4.5912 -4.5912 -3.8013 -3.8013 -2.1298 -2.1298 -2.0368 -2.0368 -1.6955 -1.6955 -1.5328 -1.5328 0.5064 0.5064 0.6100 0.6100 0.6544 0.6544 0.9071 0.9071 3.5977 3.5977 4.1201 4.1201 8.7899 8.7899 9.0189 9.0189 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 0.1997 0.1544 ( 3930 PWs) bands (ev): -15.7913 -15.7913 -15.7097 -15.7097 -11.5952 -11.5952 -11.3692 -11.3692 -4.3962 -4.3962 -3.9948 -3.9948 -2.1953 -2.1953 -2.0177 -2.0177 -1.6579 -1.6579 -1.5766 -1.5766 0.5128 0.5128 0.6745 0.6745 0.7259 0.7259 0.8437 0.8437 3.7122 3.7122 3.9866 3.9866 8.7725 8.7725 8.9929 8.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3507-0.0000 ( 3933 PWs) bands (ev): -15.7229 -15.7229 -15.6407 -15.6407 -11.5918 -11.5918 -11.3663 -11.3663 -4.4944 -4.4944 -4.0358 -4.0358 -2.4023 -2.4023 -2.2698 -2.2698 -1.9185 -1.9185 -1.7129 -1.7129 0.3816 0.3816 0.4684 0.4684 0.6513 0.6513 0.8826 0.8826 3.8214 3.8214 4.0596 4.0596 9.5424 9.5424 9.5756 9.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3507 0.1544 ( 3918 PWs) bands (ev): -15.7028 -15.7028 -15.6617 -15.6617 -11.5369 -11.5369 -11.4242 -11.4242 -4.3327 -4.3327 -4.0833 -4.0833 -2.5362 -2.5362 -2.4048 -2.4048 -1.8989 -1.8989 -1.7823 -1.7823 0.5007 0.5007 0.6030 0.6030 0.7945 0.7945 0.8488 0.8488 3.7927 3.7927 3.9290 3.9290 9.5429 9.5429 9.5873 9.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5016-0.0000 ( 3925 PWs) bands (ev): -15.6500 -15.6500 -15.6311 -15.6311 -11.4846 -11.4846 -11.4430 -11.4430 -4.2934 -4.2934 -4.2795 -4.2795 -2.6108 -2.6108 -2.5356 -2.5356 -1.9167 -1.9167 -1.7356 -1.7356 0.2145 0.2145 0.3148 0.3148 0.7169 0.7169 0.8465 0.8465 3.9165 3.9165 3.9468 3.9468 9.3161 9.3161 9.8333 9.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5016 0.1544 ( 3918 PWs) bands (ev): -15.6452 -15.6452 -15.6357 -15.6357 -11.4754 -11.4754 -11.4546 -11.4546 -4.2174 -4.2174 -4.1923 -4.1923 -2.7433 -2.7433 -2.7041 -2.7041 -1.9216 -1.9216 -1.8203 -1.8203 0.3333 0.3333 0.5018 0.5018 0.7763 0.7763 0.8813 0.8813 3.8226 3.8226 3.8535 3.8535 9.5221 9.5221 9.8579 9.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4041 0.0000 ( 3910 PWs) bands (ev): -15.7159 -15.7159 -15.5993 -15.5993 -11.5957 -11.5957 -11.2910 -11.2910 -4.4688 -4.4688 -3.9791 -3.9791 -2.5880 -2.5880 -2.5497 -2.5497 -1.8614 -1.8614 -1.6928 -1.6928 0.2475 0.2475 0.3018 0.3018 0.7316 0.7316 0.7977 0.7977 3.7210 3.7210 3.9759 3.9759 9.3642 9.3642 9.8445 9.8445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4041 0.1544 ( 3916 PWs) bands (ev): -15.6878 -15.6878 -15.6295 -15.6295 -11.5206 -11.5206 -11.3684 -11.3684 -4.3258 -4.3258 -4.0621 -4.0621 -2.6951 -2.6951 -2.5792 -2.5792 -1.8186 -1.8186 -1.7442 -1.7442 0.2426 0.2426 0.4758 0.4758 0.6693 0.6693 0.8356 0.8356 3.7431 3.7431 3.8864 3.8864 9.5623 9.5623 9.8828 9.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2531 0.0000 ( 3910 PWs) bands (ev): -15.8128 -15.8128 -15.6253 -15.6253 -11.6920 -11.6920 -11.1773 -11.1773 -4.5473 -4.5473 -3.7479 -3.7479 -2.2618 -2.2618 -2.2227 -2.2227 -1.7993 -1.7993 -1.6586 -1.6586 0.2610 0.2610 0.4763 0.4763 0.6710 0.6710 0.8004 0.8004 3.5897 3.5897 4.0332 4.0332 9.2138 9.2138 9.2741 9.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2531 0.1544 ( 3905 PWs) bands (ev): -15.7688 -15.7688 -15.6752 -15.6752 -11.5651 -11.5651 -11.3083 -11.3083 -4.3699 -4.3699 -3.9765 -3.9765 -2.2606 -2.2606 -2.1850 -2.1850 -1.7049 -1.7049 -1.6622 -1.6622 0.1966 0.1966 0.4338 0.4338 0.6730 0.6730 0.8080 0.8080 3.6756 3.6756 3.9028 3.9028 9.3424 9.3424 9.5040 9.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1022 0.0000 ( 3887 PWs) bands (ev): -15.8871 -15.8871 -15.6674 -15.6674 -11.7562 -11.7562 -11.1356 -11.1356 -4.5873 -4.5873 -3.6523 -3.6523 -1.8506 -1.8506 -1.8201 -1.8201 -1.6810 -1.6810 -1.6219 -1.6219 0.2080 0.2080 0.5770 0.5770 0.7404 0.7404 0.8303 0.8303 3.5392 3.5392 4.1124 4.1124 8.5591 8.5591 8.6706 8.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1022 0.1544 ( 3906 PWs) bands (ev): -15.8360 -15.8360 -15.7265 -15.7265 -11.6038 -11.6038 -11.2945 -11.2945 -4.3830 -4.3830 -3.9297 -3.9297 -1.7725 -1.7725 -1.7303 -1.7303 -1.6586 -1.6586 -1.6002 -1.6002 0.1780 0.1780 0.3832 0.3832 0.7870 0.7870 0.8435 0.8435 3.6301 3.6301 3.9155 3.9155 8.7901 8.7901 8.8893 8.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0976-0.0000 ( 3913 PWs) bands (ev): -15.7952 -15.7952 -15.6458 -15.6458 -11.6731 -11.6731 -11.2656 -11.2656 -4.5628 -4.5628 -3.8580 -3.8580 -2.3934 -2.3934 -2.2489 -2.2489 -1.5503 -1.5503 -1.5422 -1.5422 0.4226 0.4226 0.5269 0.5269 0.6820 0.6820 0.8135 0.8135 3.6629 3.6629 4.0753 4.0753 9.0739 9.0739 9.1647 9.1647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0976 0.1544 ( 3919 PWs) bands (ev): -15.7596 -15.7596 -15.6850 -15.6850 -11.5728 -11.5728 -11.3694 -11.3694 -4.3822 -4.3822 -4.0182 -4.0182 -2.4527 -2.4527 -2.2794 -2.2794 -1.5518 -1.5518 -1.5235 -1.5235 0.4113 0.4113 0.5628 0.5628 0.7495 0.7495 0.8194 0.8194 3.7359 3.7359 3.9571 3.9571 9.0710 9.0710 9.2276 9.2277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2485-0.0000 ( 3933 PWs) bands (ev): -15.7229 -15.7229 -15.6407 -15.6407 -11.5918 -11.5918 -11.3663 -11.3663 -4.4944 -4.4944 -4.0358 -4.0358 -2.4023 -2.4023 -2.2698 -2.2698 -1.9185 -1.9185 -1.7129 -1.7129 0.3816 0.3816 0.4684 0.4684 0.6513 0.6513 0.8826 0.8826 3.8214 3.8214 4.0596 4.0596 9.5424 9.5424 9.5756 9.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2485 0.1544 ( 3918 PWs) bands (ev): -15.7028 -15.7028 -15.6617 -15.6617 -11.5369 -11.5369 -11.4242 -11.4242 -4.3327 -4.3327 -4.0833 -4.0833 -2.5362 -2.5362 -2.4048 -2.4048 -1.8989 -1.8989 -1.7823 -1.7823 0.5007 0.5007 0.6030 0.6030 0.7945 0.7945 0.8488 0.8488 3.7927 3.7927 3.9290 3.9290 9.5429 9.5429 9.5873 9.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3995-0.0000 ( 3897 PWs) bands (ev): -15.6326 -15.6326 -15.6295 -15.6295 -11.4598 -11.4598 -11.4556 -11.4556 -4.3173 -4.3173 -4.2093 -4.2093 -2.5083 -2.5083 -2.2766 -2.2766 -2.2490 -2.2490 -2.0888 -2.0888 0.1732 0.1732 0.3422 0.3422 0.6753 0.6753 0.8964 0.8964 3.9114 3.9114 3.9221 3.9221 9.9244 9.9244 10.1562 10.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3995 0.1544 ( 3913 PWs) bands (ev): -15.6317 -15.6317 -15.6302 -15.6302 -11.4599 -11.4599 -11.4579 -11.4579 -4.2227 -4.2227 -4.1617 -4.1617 -2.4731 -2.4731 -2.4418 -2.4418 -2.3880 -2.3880 -2.2105 -2.2105 0.3661 0.3661 0.6035 0.6035 0.7283 0.7283 0.7974 0.7974 3.8267 3.8267 3.8382 3.8382 10.2648 10.2648 10.3573 10.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5504-0.0000 ( 3921 PWs) bands (ev): -15.6515 -15.6515 -15.5624 -15.5624 -11.5308 -11.5308 -11.3094 -11.3094 -4.3445 -4.3445 -4.0650 -4.0650 -2.8037 -2.8037 -2.4915 -2.4915 -2.1448 -2.1448 -2.1184 -2.1184 0.0039 0.0039 0.2162 0.2162 0.6964 0.6964 0.8799 0.8799 3.7181 3.7181 3.8961 3.8961 9.6413 9.6413 9.9017 9.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5504 0.1544 ( 3910 PWs) bands (ev): -15.6298 -15.6298 -15.5852 -15.5852 -11.4762 -11.4762 -11.3656 -11.3656 -4.2481 -4.2481 -4.0911 -4.0911 -2.7405 -2.7405 -2.6119 -2.6119 -2.2462 -2.2462 -2.1696 -2.1696 0.2008 0.2008 0.4175 0.4175 0.6088 0.6088 0.7508 0.7508 3.7266 3.7266 3.8301 3.8301 10.0063 10.0063 10.1739 10.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3553 0.0000 ( 3907 PWs) bands (ev): -15.7066 -15.7066 -15.5504 -15.5504 -11.5991 -11.5991 -11.1886 -11.1886 -4.4347 -4.4347 -3.8453 -3.8453 -2.7819 -2.7819 -2.4941 -2.4941 -2.0417 -2.0417 -2.0231 -2.0231 0.0349 0.0349 0.1212 0.1212 0.6385 0.6385 0.8588 0.8588 3.6069 3.6069 3.9046 3.9046 9.3555 9.3556 10.0175 10.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3553 0.1544 ( 3904 PWs) bands (ev): -15.6694 -15.6694 -15.5915 -15.5915 -11.4972 -11.4972 -11.2923 -11.2923 -4.3035 -4.3035 -4.0094 -4.0094 -2.7136 -2.7136 -2.5749 -2.5749 -2.0350 -2.0350 -1.9602 -1.9602 0.0584 0.0584 0.3689 0.3689 0.4336 0.4336 0.7413 0.7413 3.6510 3.6510 3.8082 3.8082 9.7935 9.7935 9.9845 9.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2044-0.0000 ( 3904 PWs) bands (ev): -15.7738 -15.7738 -15.5834 -15.5834 -11.6592 -11.6592 -11.1415 -11.1415 -4.4960 -4.4960 -3.7442 -3.7442 -2.4755 -2.4755 -2.1943 -2.1943 -2.0067 -2.0067 -1.9700 -1.9700 0.1075 0.1075 0.2649 0.2649 0.5865 0.5865 0.8552 0.8552 3.5905 3.5905 3.9698 3.9698 9.4379 9.4380 9.7092 9.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2044 0.1544 ( 3894 PWs) bands (ev): -15.7291 -15.7291 -15.6341 -15.6341 -11.5312 -11.5312 -11.2728 -11.2728 -4.3371 -4.3371 -3.9722 -3.9722 -2.4164 -2.4164 -2.2831 -2.2831 -1.9116 -1.9116 -1.8538 -1.8538 0.0380 0.0380 0.3211 0.3211 0.5263 0.5263 0.7917 0.7917 3.6356 3.6356 3.8282 3.8282 9.8170 9.8170 9.8350 9.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0534-0.0000 ( 3910 PWs) bands (ev): -15.8128 -15.8128 -15.6253 -15.6253 -11.6920 -11.6920 -11.1773 -11.1773 -4.5473 -4.5473 -3.7479 -3.7479 -2.2618 -2.2618 -2.2227 -2.2227 -1.7993 -1.7993 -1.6586 -1.6586 0.2610 0.2610 0.4763 0.4763 0.6710 0.6710 0.8004 0.8004 3.5897 3.5897 4.0332 4.0332 9.2138 9.2138 9.2741 9.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0534 0.1544 ( 3905 PWs) bands (ev): -15.7688 -15.7688 -15.6752 -15.6752 -11.5651 -11.5651 -11.3083 -11.3083 -4.3699 -4.3699 -3.9765 -3.9765 -2.2607 -2.2607 -2.1849 -2.1849 -1.7050 -1.7050 -1.6622 -1.6622 0.1967 0.1967 0.4338 0.4338 0.6731 0.6731 0.8080 0.8080 3.6756 3.6756 3.9028 3.9028 9.3423 9.3424 9.5040 9.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1463-0.0000 ( 3915 PWs) bands (ev): -15.6901 -15.6901 -15.6357 -15.6357 -11.5459 -11.5459 -11.4022 -11.4022 -4.4282 -4.4282 -4.1617 -4.1617 -2.6152 -2.6152 -2.5349 -2.5349 -1.5972 -1.5972 -1.5922 -1.5922 0.3087 0.3087 0.3206 0.3206 0.7433 0.7433 0.8002 0.8002 3.8830 3.8830 4.0138 4.0138 9.1606 9.1606 9.1803 9.1803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1463 0.1544 ( 3920 PWs) bands (ev): -15.6766 -15.6766 -15.6494 -15.6494 -11.5113 -11.5113 -11.4395 -11.4395 -4.2924 -4.2924 -4.1393 -4.1393 -2.7866 -2.7866 -2.6899 -2.6899 -1.6183 -1.6183 -1.6015 -1.6015 0.3800 0.3800 0.4391 0.4391 0.8321 0.8321 0.8952 0.8952 3.8102 3.8102 3.8940 3.8940 9.3212 9.3212 9.3432 9.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2973-0.0000 ( 3925 PWs) bands (ev): -15.6500 -15.6500 -15.6311 -15.6311 -11.4846 -11.4846 -11.4430 -11.4430 -4.2934 -4.2934 -4.2795 -4.2795 -2.6108 -2.6108 -2.5356 -2.5356 -1.9167 -1.9167 -1.7356 -1.7356 0.2145 0.2145 0.3148 0.3148 0.7169 0.7169 0.8465 0.8465 3.9165 3.9165 3.9468 3.9468 9.3161 9.3161 9.8333 9.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2973 0.1544 ( 3918 PWs) bands (ev): -15.6452 -15.6452 -15.6357 -15.6357 -11.4754 -11.4754 -11.4546 -11.4546 -4.2174 -4.2174 -4.1923 -4.1923 -2.7433 -2.7433 -2.7041 -2.7041 -1.9216 -1.9216 -1.8203 -1.8203 0.3333 0.3333 0.5018 0.5018 0.7763 0.7763 0.8813 0.8813 3.8226 3.8226 3.8535 3.8535 9.5221 9.5221 9.8579 9.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4482-0.0000 ( 3921 PWs) bands (ev): -15.6515 -15.6515 -15.5624 -15.5624 -11.5308 -11.5308 -11.3094 -11.3094 -4.3445 -4.3445 -4.0650 -4.0650 -2.8037 -2.8037 -2.4915 -2.4915 -2.1448 -2.1448 -2.1184 -2.1184 0.0039 0.0039 0.2162 0.2162 0.6964 0.6964 0.8799 0.8799 3.7181 3.7181 3.8961 3.8961 9.6413 9.6413 9.9017 9.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4482 0.1544 ( 3910 PWs) bands (ev): -15.6298 -15.6298 -15.5852 -15.5852 -11.4762 -11.4762 -11.3656 -11.3656 -4.2481 -4.2481 -4.0911 -4.0911 -2.7405 -2.7405 -2.6119 -2.6119 -2.2462 -2.2462 -2.1696 -2.1696 0.2008 0.2008 0.4175 0.4175 0.6088 0.6088 0.7508 0.7508 3.7266 3.7266 3.8301 3.8301 10.0063 10.0064 10.1739 10.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5992-0.0000 ( 3911 PWs) bands (ev): -15.6581 -15.6581 -15.5165 -15.5165 -11.5568 -11.5568 -11.1935 -11.1935 -4.3571 -4.3571 -3.8881 -3.8881 -3.0771 -3.0771 -2.5373 -2.5373 -2.2394 -2.2394 -2.0683 -2.0683 -0.1857 -0.1857 0.0359 0.0359 0.6351 0.6351 0.8831 0.8831 3.5936 3.5936 3.8486 3.8486 9.1704 9.1704 9.8431 9.8431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5992 0.1544 ( 3917 PWs) bands (ev): -15.6243 -15.6243 -15.5536 -15.5536 -11.4664 -11.4664 -11.2850 -11.2850 -4.2539 -4.2539 -4.0184 -4.0184 -2.9670 -2.9670 -2.7034 -2.7034 -2.1961 -2.1961 -2.0464 -2.0464 0.0912 0.0912 0.1507 0.1507 0.4635 0.4635 0.6352 0.6352 3.6249 3.6249 3.7633 3.7633 9.6153 9.6153 9.8042 9.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3065 0.0000 ( 3906 PWs) bands (ev): -15.6797 -15.6797 -15.5143 -15.5143 -11.5796 -11.5796 -11.1467 -11.1467 -4.3849 -4.3849 -3.8149 -3.8149 -3.0666 -3.0666 -2.5503 -2.5503 -2.1518 -2.1518 -2.0130 -2.0130 -0.1725 -0.1725 -0.0382 -0.0382 0.5795 0.5795 0.8760 0.8760 3.5804 3.5804 3.8601 3.8601 9.2960 9.2960 9.5019 9.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3065 0.1544 ( 3914 PWs) bands (ev): -15.6405 -15.6405 -15.5580 -15.5580 -11.4719 -11.4719 -11.2558 -11.2558 -4.2691 -4.2691 -3.9915 -3.9915 -2.9619 -2.9619 -2.7107 -2.7107 -2.0458 -2.0458 -1.9541 -1.9541 -0.0282 -0.0282 0.1797 0.1797 0.3436 0.3436 0.6553 0.6553 3.5930 3.5930 3.7363 3.7363 9.6429 9.6429 9.6853 9.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1556-0.0000 ( 3907 PWs) bands (ev): -15.7066 -15.7066 -15.5504 -15.5504 -11.5991 -11.5991 -11.1886 -11.1886 -4.4347 -4.4347 -3.8453 -3.8453 -2.7819 -2.7819 -2.4941 -2.4941 -2.0417 -2.0417 -2.0231 -2.0231 0.0349 0.0349 0.1212 0.1212 0.6385 0.6385 0.8588 0.8588 3.6069 3.6069 3.9046 3.9046 9.3555 9.3556 10.0175 10.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1556 0.1544 ( 3904 PWs) bands (ev): -15.6694 -15.6694 -15.5915 -15.5915 -11.4972 -11.4972 -11.2923 -11.2923 -4.3035 -4.3035 -4.0095 -4.0095 -2.7136 -2.7136 -2.5749 -2.5749 -2.0351 -2.0351 -1.9601 -1.9601 0.0584 0.0584 0.3688 0.3688 0.4337 0.4337 0.7412 0.7412 3.6510 3.6510 3.8083 3.8083 9.7935 9.7935 9.9844 9.9844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0046-0.0000 ( 3910 PWs) bands (ev): -15.7159 -15.7159 -15.5993 -15.5993 -11.5957 -11.5957 -11.2910 -11.2910 -4.4688 -4.4688 -3.9791 -3.9791 -2.5879 -2.5879 -2.5497 -2.5497 -1.8614 -1.8614 -1.6928 -1.6928 0.2475 0.2475 0.3018 0.3018 0.7316 0.7316 0.7977 0.7977 3.7210 3.7210 3.9759 3.9759 9.3642 9.3642 9.8445 9.8445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0046 0.1544 ( 3916 PWs) bands (ev): -15.6878 -15.6878 -15.6295 -15.6295 -11.5205 -11.5205 -11.3684 -11.3684 -4.3258 -4.3258 -4.0621 -4.0621 -2.6952 -2.6952 -2.5791 -2.5791 -1.8186 -1.8186 -1.7442 -1.7442 0.2427 0.2427 0.4757 0.4757 0.6694 0.6694 0.8356 0.8356 3.7432 3.7432 3.8863 3.8863 9.5623 9.5623 9.8828 9.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1510 0.1544 ( 3914 PWs) bands (ev): -15.8463 -15.8463 -15.7410 -15.7410 -11.6182 -11.6182 -11.3208 -11.3208 -4.3992 -4.3992 -3.9390 -3.9390 -1.9095 -1.9095 -1.8005 -1.8005 -1.4203 -1.4203 -1.4064 -1.4064 0.3019 0.3019 0.5024 0.5024 0.7960 0.7960 0.8488 0.8488 3.6400 3.6400 3.9605 3.9605 8.4490 8.4490 8.6774 8.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3019 0.1544 ( 3919 PWs) bands (ev): -15.7596 -15.7596 -15.6850 -15.6850 -11.5728 -11.5728 -11.3694 -11.3694 -4.3822 -4.3822 -4.0182 -4.0182 -2.4526 -2.4526 -2.2795 -2.2795 -1.5516 -1.5516 -1.5236 -1.5236 0.4113 0.4113 0.5628 0.5628 0.7494 0.7494 0.8194 0.8194 3.7359 3.7359 3.9571 3.9571 9.0710 9.0710 9.2276 9.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4529 0.1544 ( 3920 PWs) bands (ev): -15.6766 -15.6766 -15.6494 -15.6494 -11.5113 -11.5113 -11.4395 -11.4395 -4.2924 -4.2924 -4.1392 -4.1392 -2.7866 -2.7866 -2.6900 -2.6900 -1.6181 -1.6181 -1.6016 -1.6016 0.3799 0.3799 0.4392 0.4392 0.8321 0.8321 0.8953 0.8953 3.8101 3.8101 3.8940 3.8940 9.3213 9.3213 9.3432 9.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.0488 0.1544 ( 3914 PWs) bands (ev): -15.8463 -15.8463 -15.7410 -15.7410 -11.6182 -11.6182 -11.3208 -11.3208 -4.3992 -4.3992 -3.9390 -3.9390 -1.9095 -1.9095 -1.8005 -1.8005 -1.4203 -1.4203 -1.4064 -1.4064 0.3019 0.3019 0.5024 0.5024 0.7960 0.7960 0.8488 0.8488 3.6400 3.6400 3.9605 3.9605 8.4490 8.4490 8.6774 8.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.1997 0.1544 ( 3930 PWs) bands (ev): -15.7913 -15.7913 -15.7097 -15.7097 -11.5952 -11.5952 -11.3691 -11.3691 -4.3962 -4.3962 -3.9948 -3.9948 -2.1952 -2.1952 -2.0177 -2.0177 -1.6579 -1.6579 -1.5766 -1.5766 0.5128 0.5128 0.6746 0.6746 0.7259 0.7259 0.8437 0.8437 3.7122 3.7122 3.9866 3.9866 8.7725 8.7725 8.9928 8.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.3507 0.1544 ( 3918 PWs) bands (ev): -15.7028 -15.7028 -15.6617 -15.6617 -11.5369 -11.5369 -11.4242 -11.4242 -4.3328 -4.3328 -4.0832 -4.0832 -2.5361 -2.5361 -2.4049 -2.4049 -1.8989 -1.8989 -1.7823 -1.7823 0.5007 0.5007 0.6030 0.6030 0.7945 0.7945 0.8488 0.8488 3.7926 3.7926 3.9291 3.9291 9.5430 9.5430 9.5872 9.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1429-0.5016 0.1544 ( 3918 PWs) bands (ev): -15.6452 -15.6452 -15.6357 -15.6357 -11.4754 -11.4754 -11.4546 -11.4546 -4.2173 -4.2173 -4.1923 -4.1923 -2.7434 -2.7434 -2.7041 -2.7041 -1.9216 -1.9216 -1.8203 -1.8203 0.3333 0.3333 0.5017 0.5017 0.7764 0.7764 0.8812 0.8812 3.8227 3.8227 3.8535 3.8535 9.5221 9.5221 9.8579 9.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041 0.1544 ( 3916 PWs) bands (ev): -15.6878 -15.6878 -15.6295 -15.6295 -11.5205 -11.5205 -11.3684 -11.3684 -4.3258 -4.3258 -4.0621 -4.0621 -2.6952 -2.6952 -2.5791 -2.5791 -1.8186 -1.8186 -1.7442 -1.7442 0.2427 0.2427 0.4757 0.4757 0.6694 0.6694 0.8356 0.8356 3.7432 3.7432 3.8863 3.8863 9.5623 9.5623 9.8828 9.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2531 0.1544 ( 3905 PWs) bands (ev): -15.7688 -15.7688 -15.6752 -15.6752 -11.5651 -11.5651 -11.3083 -11.3083 -4.3699 -4.3699 -3.9765 -3.9765 -2.2607 -2.2607 -2.1849 -2.1849 -1.7050 -1.7050 -1.6622 -1.6622 0.1967 0.1967 0.4338 0.4338 0.6731 0.6731 0.8080 0.8080 3.6756 3.6756 3.9028 3.9028 9.3424 9.3424 9.5040 9.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1022 0.1544 ( 3906 PWs) bands (ev): -15.8360 -15.8360 -15.7265 -15.7265 -11.6038 -11.6038 -11.2945 -11.2945 -4.3830 -4.3830 -3.9297 -3.9297 -1.7725 -1.7725 -1.7303 -1.7303 -1.6586 -1.6586 -1.6002 -1.6002 0.1780 0.1780 0.3832 0.3832 0.7870 0.7870 0.8435 0.8435 3.6301 3.6301 3.9155 3.9155 8.7901 8.7901 8.8893 8.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.0976 0.1544 ( 3919 PWs) bands (ev): -15.7596 -15.7596 -15.6850 -15.6850 -11.5728 -11.5728 -11.3694 -11.3694 -4.3822 -4.3822 -4.0182 -4.0182 -2.4526 -2.4526 -2.2795 -2.2795 -1.5516 -1.5516 -1.5236 -1.5236 0.4113 0.4113 0.5628 0.5628 0.7494 0.7494 0.8194 0.8194 3.7359 3.7359 3.9571 3.9571 9.0710 9.0710 9.2276 9.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.2485 0.1544 ( 3918 PWs) bands (ev): -15.7028 -15.7028 -15.6617 -15.6617 -11.5369 -11.5369 -11.4242 -11.4242 -4.3328 -4.3328 -4.0832 -4.0832 -2.5361 -2.5361 -2.4049 -2.4049 -1.8989 -1.8989 -1.7823 -1.7823 0.5007 0.5007 0.6030 0.6030 0.7945 0.7945 0.8488 0.8488 3.7926 3.7926 3.9291 3.9291 9.5430 9.5430 9.5872 9.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.3995 0.1544 ( 3913 PWs) bands (ev): -15.6317 -15.6317 -15.6302 -15.6302 -11.4599 -11.4599 -11.4579 -11.4579 -4.2227 -4.2227 -4.1617 -4.1617 -2.4732 -2.4732 -2.4418 -2.4418 -2.3880 -2.3880 -2.2105 -2.2105 0.3661 0.3661 0.6035 0.6035 0.7283 0.7283 0.7974 0.7974 3.8268 3.8268 3.8380 3.8380 10.2648 10.2649 10.3573 10.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2857-0.5504 0.1544 ( 3910 PWs) bands (ev): -15.6298 -15.6298 -15.5852 -15.5852 -11.4762 -11.4762 -11.3656 -11.3656 -4.2481 -4.2481 -4.0911 -4.0911 -2.7405 -2.7405 -2.6119 -2.6119 -2.2463 -2.2463 -2.1695 -2.1695 0.2008 0.2008 0.4174 0.4174 0.6088 0.6088 0.7508 0.7508 3.7266 3.7266 3.8301 3.8301 10.0063 10.0064 10.1739 10.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553 0.1544 ( 3904 PWs) bands (ev): -15.6694 -15.6694 -15.5915 -15.5915 -11.4972 -11.4972 -11.2923 -11.2923 -4.3035 -4.3035 -4.0095 -4.0095 -2.7136 -2.7136 -2.5749 -2.5749 -2.0351 -2.0351 -1.9601 -1.9601 0.0584 0.0584 0.3688 0.3688 0.4337 0.4337 0.7412 0.7412 3.6510 3.6510 3.8083 3.8083 9.7935 9.7935 9.9844 9.9844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2044 0.1544 ( 3894 PWs) bands (ev): -15.7291 -15.7291 -15.6341 -15.6341 -11.5312 -11.5312 -11.2728 -11.2728 -4.3371 -4.3371 -3.9722 -3.9722 -2.4164 -2.4164 -2.2831 -2.2831 -1.9116 -1.9116 -1.8538 -1.8538 0.0380 0.0380 0.3211 0.3211 0.5263 0.5263 0.7917 0.7917 3.6356 3.6356 3.8282 3.8282 9.8170 9.8170 9.8350 9.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0534 0.1544 ( 3905 PWs) bands (ev): -15.7688 -15.7688 -15.6752 -15.6752 -11.5651 -11.5651 -11.3083 -11.3083 -4.3699 -4.3699 -3.9765 -3.9765 -2.2606 -2.2606 -2.1850 -2.1850 -1.7049 -1.7049 -1.6622 -1.6622 0.1966 0.1966 0.4338 0.4338 0.6730 0.6730 0.8080 0.8080 3.6756 3.6756 3.9028 3.9028 9.3424 9.3424 9.5040 9.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.1463 0.1544 ( 3920 PWs) bands (ev): -15.6766 -15.6766 -15.6494 -15.6494 -11.5113 -11.5113 -11.4395 -11.4395 -4.2924 -4.2924 -4.1392 -4.1392 -2.7866 -2.7866 -2.6900 -2.6900 -1.6181 -1.6181 -1.6016 -1.6016 0.3799 0.3799 0.4392 0.4392 0.8321 0.8321 0.8953 0.8953 3.8101 3.8101 3.8940 3.8940 9.3213 9.3213 9.3432 9.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.2973 0.1544 ( 3918 PWs) bands (ev): -15.6452 -15.6452 -15.6357 -15.6357 -11.4754 -11.4754 -11.4546 -11.4546 -4.2173 -4.2173 -4.1923 -4.1923 -2.7434 -2.7434 -2.7041 -2.7041 -1.9216 -1.9216 -1.8203 -1.8203 0.3333 0.3333 0.5017 0.5017 0.7764 0.7764 0.8812 0.8812 3.8227 3.8227 3.8535 3.8535 9.5221 9.5221 9.8579 9.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.4482 0.1544 ( 3910 PWs) bands (ev): -15.6298 -15.6298 -15.5852 -15.5852 -11.4762 -11.4762 -11.3656 -11.3656 -4.2481 -4.2481 -4.0911 -4.0911 -2.7405 -2.7405 -2.6119 -2.6119 -2.2463 -2.2463 -2.1695 -2.1695 0.2008 0.2008 0.4174 0.4174 0.6088 0.6088 0.7508 0.7508 3.7266 3.7266 3.8301 3.8301 10.0063 10.0063 10.1739 10.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286-0.5992 0.1544 ( 3917 PWs) bands (ev): -15.6243 -15.6243 -15.5536 -15.5536 -11.4664 -11.4664 -11.2850 -11.2850 -4.2538 -4.2538 -4.0184 -4.0184 -2.9670 -2.9670 -2.7034 -2.7034 -2.1961 -2.1961 -2.0463 -2.0463 0.0912 0.0912 0.1507 0.1507 0.4635 0.4635 0.6352 0.6352 3.6248 3.6248 3.7634 3.7634 9.6152 9.6152 9.8042 9.8042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3065 0.1544 ( 3914 PWs) bands (ev): -15.6405 -15.6405 -15.5580 -15.5580 -11.4719 -11.4719 -11.2558 -11.2558 -4.2691 -4.2691 -3.9915 -3.9915 -2.9619 -2.9619 -2.7107 -2.7107 -2.0458 -2.0458 -1.9541 -1.9541 -0.0282 -0.0282 0.1797 0.1797 0.3436 0.3436 0.6553 0.6553 3.5930 3.5930 3.7363 3.7363 9.6429 9.6429 9.6853 9.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1556 0.1544 ( 3904 PWs) bands (ev): -15.6694 -15.6694 -15.5915 -15.5915 -11.4972 -11.4972 -11.2923 -11.2923 -4.3035 -4.3035 -4.0094 -4.0094 -2.7136 -2.7136 -2.5749 -2.5749 -2.0350 -2.0350 -1.9602 -1.9602 0.0584 0.0584 0.3689 0.3689 0.4336 0.4336 0.7413 0.7413 3.6510 3.6510 3.8082 3.8082 9.7935 9.7935 9.9845 9.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0046 0.1544 ( 3916 PWs) bands (ev): -15.6878 -15.6878 -15.6295 -15.6295 -11.5206 -11.5206 -11.3684 -11.3684 -4.3258 -4.3258 -4.0621 -4.0621 -2.6951 -2.6951 -2.5792 -2.5792 -1.8186 -1.8186 -1.7442 -1.7442 0.2426 0.2426 0.4758 0.4758 0.6693 0.6693 0.8356 0.8356 3.7431 3.7431 3.8864 3.8864 9.5623 9.5623 9.8828 9.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.1508 ev ! total energy = -138.40765517 Ry Harris-Foulkes estimate = -138.40765518 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.10135570 Ry hartree contribution = 24.22773092 Ry xc contribution = -43.09174193 Ry ewald contribution = -92.44228847 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Cl2.save init_run : 1.11s CPU 1.49s WALL ( 1 calls) electrons : 36.40s CPU 39.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 1.18s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.35s CPU 32.65s WALL ( 8 calls) sum_band : 5.66s CPU 5.72s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.38s CPU 0.40s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 1258 calls) cegterg : 27.81s CPU 28.29s WALL ( 592 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.37s WALL ( 592 calls) addusdens : 0.14s CPU 0.14s WALL ( 8 calls) Called by *egterg: h_psi : 16.21s CPU 16.68s WALL ( 2559 calls) s_psi : 1.43s CPU 1.40s WALL ( 2559 calls) g_psi : 0.04s CPU 0.05s WALL ( 1893 calls) cdiaghg : 8.12s CPU 8.29s WALL ( 2411 calls) cegterg:over : 0.84s CPU 0.80s WALL ( 1893 calls) cegterg:upda : 0.80s CPU 0.75s WALL ( 1893 calls) cegterg:last : 0.30s CPU 0.27s WALL ( 592 calls) cdiaghg:chol : 0.53s CPU 0.49s WALL ( 2411 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 2411 calls) cdiaghg:para : 0.41s CPU 0.51s WALL ( 4822 calls) Called by h_psi: h_psi:vloc : 12.98s CPU 13.28s WALL ( 2559 calls) h_psi:vnl : 3.19s CPU 3.35s WALL ( 2559 calls) add_vuspsi : 1.63s CPU 1.69s WALL ( 2559 calls) General routines calbec : 2.02s CPU 2.13s WALL ( 3151 calls) fft : 0.07s CPU 0.05s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 14.34s CPU 14.69s WALL ( 275088 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 7.90s CPU 8.01s WALL ( 275394 calls) PWSCF : 40.66s CPU 45.65s WALL This run was terminated on: 17: 6: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=