Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:38 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 55 55 15 2702 2702 408 Max 56 56 16 2707 2707 415 Sum 1985 1985 567 97341 97341 14817 bravais-lattice index = 14 lattice parameter (alat) = 8.3842 a.u. unit-cell volume = 689.8049 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.384194 celldm(2)= 1.000000 celldm(3)= 1.478568 celldm(4)= 0.344628 celldm(5)= 0.344628 celldm(6)= 0.506005 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.506005 0.862530 0.000000 ) a(3) = ( 0.509556 0.291837 1.356963 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.586652 -0.249343 ) b(2) = ( 0.000000 1.159380 -0.249343 ) b(3) = ( 0.000000 0.000000 0.736940 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1842350), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3684699), wk = 0.0069444 k( 4) = ( 0.0000000 0.1932299 -0.0415572), wk = 0.0138889 k( 5) = ( 0.0000000 0.1932299 0.1426778), wk = 0.0138889 k( 6) = ( 0.0000000 0.1932299 -0.4100271), wk = 0.0138889 k( 7) = ( 0.0000000 0.1932299 -0.2257922), wk = 0.0138889 k( 8) = ( 0.0000000 0.3864598 -0.0831144), wk = 0.0138889 k( 9) = ( 0.0000000 0.3864598 0.1011206), wk = 0.0138889 k( 10) = ( 0.0000000 0.3864598 -0.4515843), wk = 0.0138889 k( 11) = ( 0.0000000 0.3864598 -0.2673493), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5796898 0.1246716), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5796898 0.3089065), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5796898 -0.2437984), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0977754 -0.0415572), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0977754 0.1426778), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0977754 -0.4100271), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0977754 -0.2257922), wk = 0.0138889 k( 19) = ( 0.1666667 0.0954545 -0.0831144), wk = 0.0138889 k( 20) = ( 0.1666667 0.0954545 0.1011206), wk = 0.0138889 k( 21) = ( 0.1666667 0.0954545 -0.4515843), wk = 0.0138889 k( 22) = ( 0.1666667 0.0954545 -0.2673493), wk = 0.0138889 k( 23) = ( 0.1666667 0.2886845 -0.1246716), wk = 0.0138889 k( 24) = ( 0.1666667 0.2886845 0.0595634), wk = 0.0138889 k( 25) = ( 0.1666667 0.2886845 -0.4931415), wk = 0.0138889 k( 26) = ( 0.1666667 0.2886845 -0.3089065), wk = 0.0138889 k( 27) = ( 0.1666667 -0.6774651 0.0831144), wk = 0.0138889 k( 28) = ( 0.1666667 -0.6774651 0.2673493), wk = 0.0138889 k( 29) = ( 0.1666667 -0.6774651 -0.2853556), wk = 0.0138889 k( 30) = ( 0.1666667 -0.6774651 -0.1011206), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4842352 0.0415572), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4842352 0.2257922), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4842352 -0.3269127), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4842352 -0.1426778), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2910053 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2910053 0.1842350), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2910053 -0.3684699), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2910053 -0.1842350), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1955507 -0.0831144), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1955507 0.1011206), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1955507 -0.4515843), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1955507 -0.2673493), wk = 0.0138889 k( 43) = ( 0.3333333 -0.0023208 -0.1246716), wk = 0.0138889 k( 44) = ( 0.3333333 -0.0023208 0.0595634), wk = 0.0138889 k( 45) = ( 0.3333333 -0.0023208 -0.4931415), wk = 0.0138889 k( 46) = ( 0.3333333 -0.0023208 -0.3089065), wk = 0.0138889 k( 47) = ( 0.3333333 0.1909091 -0.1662288), wk = 0.0138889 k( 48) = ( 0.3333333 0.1909091 0.0180062), wk = 0.0138889 k( 49) = ( 0.3333333 0.1909091 -0.5346987), wk = 0.0138889 k( 50) = ( 0.3333333 0.1909091 -0.3504637), wk = 0.0138889 k( 51) = ( 0.3333333 -0.7752405 0.0415572), wk = 0.0138889 k( 52) = ( 0.3333333 -0.7752405 0.2257922), wk = 0.0138889 k( 53) = ( 0.3333333 -0.7752405 -0.3269127), wk = 0.0138889 k( 54) = ( 0.3333333 -0.7752405 -0.1426778), wk = 0.0138889 k( 55) = ( 0.3333333 -0.5820106 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.5820106 0.1842350), wk = 0.0138889 k( 57) = ( 0.3333333 -0.5820106 -0.3684699), wk = 0.0138889 k( 58) = ( 0.3333333 -0.5820106 -0.1842350), wk = 0.0138889 k( 59) = ( 0.3333333 -0.3887807 -0.0415572), wk = 0.0138889 k( 60) = ( 0.3333333 -0.3887807 0.1426778), wk = 0.0138889 k( 61) = ( 0.3333333 -0.3887807 -0.4100271), wk = 0.0138889 k( 62) = ( 0.3333333 -0.3887807 -0.2257922), wk = 0.0138889 k( 63) = ( -0.5000000 0.2933261 0.1246716), wk = 0.0069444 k( 64) = ( -0.5000000 0.2933261 0.3089065), wk = 0.0138889 k( 65) = ( -0.5000000 0.2933261 -0.2437984), wk = 0.0069444 k( 66) = ( -0.5000000 0.4865560 0.0831144), wk = 0.0138889 k( 67) = ( -0.5000000 0.4865560 0.2673493), wk = 0.0138889 k( 68) = ( -0.5000000 0.4865560 -0.2853556), wk = 0.0138889 k( 69) = ( -0.5000000 0.4865560 -0.1011206), wk = 0.0138889 k( 70) = ( -0.5000000 0.6797860 0.0415572), wk = 0.0138889 k( 71) = ( -0.5000000 0.6797860 0.2257922), wk = 0.0138889 k( 72) = ( -0.5000000 0.6797860 -0.3269127), wk = 0.0138889 k( 73) = ( -0.5000000 0.6797860 -0.1426778), wk = 0.0138889 k( 74) = ( -0.5000000 -0.2863636 0.2493431), wk = 0.0069444 k( 75) = ( -0.5000000 -0.2863636 0.4335781), wk = 0.0138889 k( 76) = ( -0.5000000 -0.2863636 -0.1191268), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0138889 k( 17) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 18) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 39) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 40) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0138889 k( 41) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 42) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 59) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 60) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 61) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 62) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 63) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0069444 k( 64) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 66) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 69) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 75) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 97341 G-vectors FFT dimensions: ( 60, 60, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 692, 28) NL pseudopotentials 0.65 Mb ( 346, 124) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2704) G-vector shells 0.02 Mb ( 2632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 692, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.11 Mb ( 124, 2, 28) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 19.98046, renormalised to 20.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.7 total cpu time spent up to now is 26.7 secs total energy = -82.33908727 Ry Harris-Foulkes estimate = -82.37032669 Ry estimated scf accuracy < 0.05846468 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.3 total cpu time spent up to now is 37.3 secs total energy = -82.34700262 Ry Harris-Foulkes estimate = -82.36962240 Ry estimated scf accuracy < 0.04456605 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 2.1 total cpu time spent up to now is 46.8 secs total energy = -82.35759051 Ry Harris-Foulkes estimate = -82.35821754 Ry estimated scf accuracy < 0.00187434 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-06, avg # of iterations = 4.2 total cpu time spent up to now is 57.8 secs total energy = -82.35797821 Ry Harris-Foulkes estimate = -82.35799619 Ry estimated scf accuracy < 0.00008895 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 2.6 total cpu time spent up to now is 67.3 secs total energy = -82.35799365 Ry Harris-Foulkes estimate = -82.35799355 Ry estimated scf accuracy < 0.00000160 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-09, avg # of iterations = 3.1 total cpu time spent up to now is 78.9 secs total energy = -82.35799446 Ry Harris-Foulkes estimate = -82.35799449 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 88.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12197 PWs) bands (ev): -42.6772 -42.6772 -42.6653 -42.6653 -42.6143 -42.6143 -42.6007 -42.6007 -5.6534 -5.6534 -2.4422 -2.4422 0.0261 0.0261 2.7863 2.7863 2.8116 2.8116 4.5158 4.5158 4.5472 4.5472 5.6368 5.6368 6.0874 6.0874 6.1764 6.1764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1842 ( 12227 PWs) bands (ev): -42.6766 -42.6766 -42.6661 -42.6661 -42.6142 -42.6142 -42.6007 -42.6007 -5.5744 -5.5744 -2.9148 -2.9148 0.9396 0.9396 2.6783 2.6783 2.6993 2.6993 4.8306 4.8306 4.8530 4.8530 5.6086 5.6086 5.9836 5.9836 6.0699 6.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3685 ( 12198 PWs) bands (ev): -42.6759 -42.6759 -42.6668 -42.6668 -42.6141 -42.6141 -42.6007 -42.6007 -5.4823 -5.4823 -3.2818 -3.2818 2.1133 2.1133 2.5885 2.5885 2.6098 2.6098 4.4663 4.4663 5.0731 5.0731 5.1269 5.1269 5.8166 5.8166 6.1567 6.1567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.0416 ( 12186 PWs) bands (ev): -42.6763 -42.6763 -42.6659 -42.6659 -42.6137 -42.6137 -42.6016 -42.6016 -5.5345 -5.5345 -2.3728 -2.3728 0.2291 0.2291 1.7403 1.7403 2.4142 2.4142 3.7235 3.7235 4.0980 4.0980 5.8332 5.8332 6.8178 6.8179 6.9472 6.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932 0.1427 ( 12185 PWs) bands (ev): -42.6760 -42.6760 -42.6662 -42.6662 -42.6136 -42.6136 -42.6016 -42.6016 -5.4918 -5.4918 -2.6431 -2.6431 0.7254 0.7254 1.8251 1.8251 2.2038 2.2038 3.5222 3.5222 4.7052 4.7052 5.7411 5.7411 6.2747 6.2747 7.0022 7.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.4100 ( 12217 PWs) bands (ev): -42.6752 -42.6752 -42.6671 -42.6671 -42.6135 -42.6135 -42.6017 -42.6017 -5.3869 -5.3869 -3.1041 -3.1041 1.6563 1.6563 2.0131 2.0131 2.1598 2.1598 3.9577 3.9577 4.6857 4.6857 4.8953 4.8953 5.8517 5.8517 6.9959 6.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.2258 ( 12176 PWs) bands (ev): -42.6756 -42.6756 -42.6667 -42.6667 -42.6136 -42.6136 -42.6016 -42.6016 -5.4380 -5.4380 -2.9049 -2.9049 1.3462 1.3462 1.6028 1.6028 2.3496 2.3496 4.2160 4.2160 4.2668 4.2668 5.2453 5.2453 6.1995 6.1995 6.8200 6.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3865-0.0831 ( 12165 PWs) bands (ev): -42.6739 -42.6739 -42.6674 -42.6674 -42.6119 -42.6119 -42.6040 -42.6040 -5.2580 -5.2580 -2.2140 -2.2140 0.2378 0.2378 0.8987 0.8987 1.9009 1.9009 2.6840 2.6840 3.4685 3.4685 5.5562 5.5562 5.8235 5.8235 7.1222 7.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3865 0.1011 ( 12164 PWs) bands (ev): -42.6740 -42.6740 -42.6673 -42.6673 -42.6119 -42.6119 -42.6040 -42.6040 -5.2468 -5.2468 -2.2747 -2.2747 0.3652 0.3652 0.9800 0.9800 1.6648 1.6648 2.2823 2.2823 4.1119 4.1119 5.5302 5.5302 6.4145 6.4145 7.4756 7.4756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3865-0.4516 ( 12192 PWs) bands (ev): -42.6735 -42.6735 -42.6678 -42.6678 -42.6119 -42.6119 -42.6040 -42.6040 -5.1695 -5.1695 -2.6613 -2.6613 0.4612 0.4612 1.5156 1.5156 1.5739 1.5739 2.7157 2.7157 4.5049 4.5049 5.0814 5.0814 5.6949 5.6949 7.5938 7.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3865-0.2673 ( 12199 PWs) bands (ev): -42.6734 -42.6734 -42.6680 -42.6680 -42.6119 -42.6119 -42.6040 -42.6040 -5.1823 -5.1823 -2.6125 -2.6125 0.2876 0.2876 1.7074 1.7074 1.7657 1.7657 2.8039 2.8039 3.8012 3.8012 4.9570 4.9570 6.2171 6.2171 6.3625 6.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5797 0.1247 ( 12170 PWs) bands (ev): -42.6720 -42.6720 -42.6689 -42.6689 -42.6104 -42.6104 -42.6058 -42.6058 -5.0922 -5.0922 -2.1248 -2.1248 -0.2520 -0.2520 1.1350 1.1350 1.7050 1.7050 2.3697 2.3697 3.2236 3.2236 4.7554 4.7554 5.7490 5.7490 6.8906 6.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5797 0.3089 ( 12158 PWs) bands (ev): -42.6722 -42.6722 -42.6687 -42.6687 -42.6104 -42.6104 -42.6058 -42.6058 -5.0681 -5.0681 -2.2465 -2.2465 -0.1923 -0.1923 1.3932 1.3932 1.4989 1.4989 1.9950 1.9950 3.7476 3.7476 5.2389 5.2389 6.1421 6.1421 6.5518 6.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5797-0.2438 ( 12148 PWs) bands (ev): -42.6724 -42.6724 -42.6685 -42.6685 -42.6104 -42.6104 -42.6058 -42.6058 -5.0429 -5.0429 -2.3654 -2.3654 0.0166 0.0166 0.9392 0.9392 1.3503 1.3503 2.4953 2.4953 4.3490 4.3490 5.3094 5.3094 5.4716 5.4716 7.3853 7.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0978-0.0416 ( 12186 PWs) bands (ev): -42.6763 -42.6763 -42.6659 -42.6659 -42.6137 -42.6137 -42.6016 -42.6016 -5.5345 -5.5345 -2.3728 -2.3728 0.2291 0.2291 1.7403 1.7403 2.4142 2.4142 3.7235 3.7235 4.0980 4.0980 5.8332 5.8332 6.8178 6.8178 6.9472 6.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0978 0.1427 ( 12185 PWs) bands (ev): -42.6760 -42.6760 -42.6662 -42.6662 -42.6136 -42.6136 -42.6016 -42.6016 -5.4918 -5.4918 -2.6431 -2.6431 0.7254 0.7254 1.8251 1.8251 2.2038 2.2038 3.5222 3.5222 4.7052 4.7052 5.7411 5.7411 6.2747 6.2747 7.0022 7.0022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0978-0.4100 ( 12217 PWs) bands (ev): -42.6752 -42.6752 -42.6671 -42.6671 -42.6135 -42.6135 -42.6017 -42.6017 -5.3869 -5.3869 -3.1041 -3.1041 1.6563 1.6563 2.0131 2.0131 2.1598 2.1598 3.9577 3.9577 4.6857 4.6857 4.8953 4.8953 5.8517 5.8517 6.9959 6.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0978-0.2258 ( 12176 PWs) bands (ev): -42.6756 -42.6756 -42.6667 -42.6667 -42.6136 -42.6136 -42.6016 -42.6016 -5.4380 -5.4380 -2.9049 -2.9049 1.3462 1.3462 1.6028 1.6028 2.3496 2.3496 4.2160 4.2160 4.2668 4.2668 5.2453 5.2453 6.1995 6.1995 6.8200 6.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0955-0.0831 ( 12189 PWs) bands (ev): -42.6762 -42.6762 -42.6660 -42.6660 -42.6137 -42.6137 -42.6017 -42.6017 -5.5234 -5.5234 -2.4650 -2.4650 0.3797 0.3797 1.8146 1.8146 2.2981 2.2981 3.4935 3.4935 4.4706 4.4706 5.8618 5.8618 6.5160 6.5160 7.0636 7.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0955 0.1011 ( 12204 PWs) bands (ev): -42.6761 -42.6761 -42.6661 -42.6661 -42.6136 -42.6136 -42.6017 -42.6017 -5.5167 -5.5167 -2.5106 -2.5106 0.4691 0.4691 1.6542 1.6542 2.4624 2.4624 3.9321 3.9321 4.0571 4.0571 5.7981 5.7981 6.9034 6.9034 7.1707 7.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0955-0.4516 ( 12201 PWs) bands (ev): -42.6753 -42.6753 -42.6670 -42.6670 -42.6135 -42.6135 -42.6017 -42.6017 -5.4052 -5.4052 -3.0464 -3.0464 1.5656 1.5656 1.8017 1.8017 2.2868 2.2868 4.1798 4.1798 4.5224 4.5224 4.9007 4.9007 6.0087 6.0087 7.1074 7.1078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0955-0.2673 ( 12212 PWs) bands (ev): -42.6754 -42.6754 -42.6668 -42.6668 -42.6136 -42.6136 -42.6017 -42.6017 -5.4134 -5.4134 -3.0140 -3.0140 1.6559 1.6559 1.7141 1.7141 2.1636 2.1636 3.7577 3.7577 4.9851 4.9851 5.0623 5.0623 5.8969 5.8969 7.0941 7.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1247 ( 12178 PWs) bands (ev): -42.6745 -42.6745 -42.6670 -42.6670 -42.6124 -42.6124 -42.6033 -42.6033 -5.3159 -5.3159 -2.3880 -2.3880 0.6465 0.6465 1.0379 1.0379 1.6411 1.6411 2.8462 2.8462 3.7362 3.7362 6.1422 6.1422 6.6643 6.6643 7.2209 7.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.0596 ( 12175 PWs) bands (ev): -42.6747 -42.6747 -42.6668 -42.6668 -42.6124 -42.6124 -42.6033 -42.6033 -5.3397 -5.3397 -2.2369 -2.2369 0.4272 0.4272 1.0079 1.0079 1.6470 1.6470 2.9265 2.9265 3.4928 3.4928 6.5298 6.5298 6.7057 6.7057 7.1761 7.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.4931 ( 12189 PWs) bands (ev): -42.6741 -42.6741 -42.6674 -42.6674 -42.6124 -42.6124 -42.6034 -42.6034 -5.2554 -5.2554 -2.6927 -2.6927 0.7872 0.7872 1.5163 1.5163 1.5739 1.5739 2.9558 2.9558 4.1210 4.1210 5.3934 5.3934 6.5273 6.5273 7.1434 7.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.3089 ( 12195 PWs) bands (ev): -42.6739 -42.6739 -42.6676 -42.6676 -42.6124 -42.6124 -42.6034 -42.6034 -5.2277 -5.2277 -2.8068 -2.8068 0.7914 0.7914 1.5045 1.5045 1.8950 1.8950 2.9556 2.9556 4.1985 4.1985 5.1175 5.1175 6.5002 6.5002 7.0537 7.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6775 0.0831 ( 12160 PWs) bands (ev): -42.6721 -42.6721 -42.6688 -42.6688 -42.6104 -42.6104 -42.6058 -42.6058 -5.0838 -5.0838 -2.1991 -2.1991 -0.0102 -0.0102 1.0655 1.0655 1.3729 1.3729 2.4617 2.4617 2.9174 2.9174 5.3624 5.3624 6.7377 6.7377 7.2235 7.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.6775 0.2673 ( 12172 PWs) bands (ev): -42.6724 -42.6724 -42.6685 -42.6685 -42.6104 -42.6104 -42.6058 -42.6058 -5.1014 -5.1014 -2.0882 -2.0882 -0.0115 -0.0115 1.0546 1.0546 1.2062 1.2062 2.1816 2.1816 3.0125 3.0125 6.2850 6.2850 6.7417 6.7417 6.8776 6.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6775-0.2854 ( 12161 PWs) bands (ev): -42.6723 -42.6723 -42.6686 -42.6686 -42.6104 -42.6104 -42.6058 -42.6058 -5.0614 -5.0614 -2.3074 -2.3074 0.1999 0.1999 0.9224 0.9224 1.1413 1.1413 2.3090 2.3090 3.7371 3.7371 5.6768 5.6768 6.4148 6.4148 7.1785 7.1785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6775-0.1011 ( 12160 PWs) bands (ev): -42.6720 -42.6720 -42.6689 -42.6689 -42.6104 -42.6104 -42.6058 -42.6058 -5.0426 -5.0426 -2.4004 -2.4004 0.0724 0.0724 0.9782 0.9782 1.6994 1.6994 2.1152 2.1152 3.5876 3.5876 5.7001 5.7001 6.3297 6.3297 7.1500 7.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4842 0.0416 ( 12171 PWs) bands (ev): -42.6723 -42.6723 -42.6686 -42.6686 -42.6104 -42.6104 -42.6058 -42.6058 -5.0996 -5.0996 -2.0832 -2.0832 -0.0359 -0.0359 1.0242 1.0242 1.2713 1.2713 2.4200 2.4200 2.7463 2.7463 5.8860 5.8860 6.6678 6.6678 7.2230 7.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.4842 0.2258 ( 12177 PWs) bands (ev): -42.6720 -42.6720 -42.6689 -42.6689 -42.6104 -42.6104 -42.6058 -42.6058 -5.0668 -5.0668 -2.2717 -2.2717 -0.0089 -0.0089 1.1025 1.1025 1.4551 1.4551 2.3333 2.3333 3.1525 3.1525 5.4339 5.4339 6.7619 6.7619 6.8848 6.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4842-0.3269 ( 12164 PWs) bands (ev): -42.6721 -42.6721 -42.6688 -42.6688 -42.6104 -42.6104 -42.6058 -42.6058 -5.0391 -5.0391 -2.4000 -2.4000 0.1266 0.1266 0.9314 0.9314 1.4589 1.4589 2.2936 2.2936 3.7675 3.7675 5.6084 5.6084 6.3329 6.3329 7.2002 7.2002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4842-0.1427 ( 12162 PWs) bands (ev): -42.6723 -42.6723 -42.6685 -42.6685 -42.6104 -42.6104 -42.6058 -42.6058 -5.0733 -5.0733 -2.2284 -2.2284 0.1314 0.1314 0.9595 0.9595 1.1737 1.1737 2.1690 2.1690 3.5435 3.5435 5.9200 5.9200 6.4176 6.4176 7.5548 7.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2910-0.0000 ( 12181 PWs) bands (ev): -42.6747 -42.6747 -42.6668 -42.6668 -42.6124 -42.6124 -42.6033 -42.6033 -5.3417 -5.3417 -2.1850 -2.1850 0.3523 0.3523 1.0233 1.0233 1.6411 1.6411 2.9668 2.9668 3.3658 3.3658 6.4986 6.4986 6.9380 6.9380 7.0558 7.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2910 0.1842 ( 12176 PWs) bands (ev): -42.6743 -42.6743 -42.6672 -42.6672 -42.6124 -42.6124 -42.6033 -42.6033 -5.2821 -5.2821 -2.5426 -2.5426 0.7702 0.7702 1.1993 1.1993 1.6166 1.6166 2.8833 2.8833 3.9759 3.9759 5.7151 5.7151 6.4977 6.4977 7.2222 7.2223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2910-0.3685 ( 12206 PWs) bands (ev): -42.6739 -42.6739 -42.6677 -42.6677 -42.6124 -42.6124 -42.6033 -42.6033 -5.2154 -5.2154 -2.8328 -2.8328 0.7700 0.7700 1.4929 1.4929 2.0416 2.0416 2.9467 2.9467 4.2455 4.2455 5.0265 5.0265 6.3995 6.3995 7.0272 7.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2910-0.1842 ( 12176 PWs) bands (ev): -42.6743 -42.6743 -42.6672 -42.6672 -42.6124 -42.6124 -42.6033 -42.6033 -5.2821 -5.2821 -2.5426 -2.5426 0.7702 0.7702 1.1993 1.1993 1.6166 1.6166 2.8833 2.8833 3.9759 3.9759 5.7151 5.7151 6.4977 6.4977 7.2222 7.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1956-0.0831 ( 12165 PWs) bands (ev): -42.6739 -42.6739 -42.6674 -42.6674 -42.6119 -42.6119 -42.6040 -42.6040 -5.2580 -5.2580 -2.2140 -2.2140 0.2378 0.2378 0.8987 0.8987 1.9009 1.9009 2.6840 2.6840 3.4685 3.4685 5.5562 5.5562 5.8235 5.8235 7.1222 7.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1956 0.1011 ( 12164 PWs) bands (ev): -42.6740 -42.6740 -42.6673 -42.6673 -42.6119 -42.6119 -42.6040 -42.6040 -5.2468 -5.2468 -2.2747 -2.2747 0.3652 0.3652 0.9800 0.9800 1.6648 1.6648 2.2823 2.2823 4.1119 4.1119 5.5302 5.5302 6.4145 6.4145 7.4756 7.4756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1956-0.4516 ( 12192 PWs) bands (ev): -42.6735 -42.6735 -42.6678 -42.6678 -42.6119 -42.6119 -42.6040 -42.6040 -5.1695 -5.1695 -2.6613 -2.6613 0.4612 0.4612 1.5156 1.5156 1.5739 1.5739 2.7157 2.7157 4.5049 4.5049 5.0814 5.0814 5.6949 5.6949 7.5937 7.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1956-0.2673 ( 12199 PWs) bands (ev): -42.6734 -42.6734 -42.6680 -42.6680 -42.6119 -42.6119 -42.6040 -42.6040 -5.1823 -5.1823 -2.6125 -2.6125 0.2876 0.2876 1.7074 1.7074 1.7657 1.7657 2.8039 2.8039 3.8012 3.8012 4.9570 4.9570 6.2171 6.2171 6.3625 6.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0023-0.1247 ( 12178 PWs) bands (ev): -42.6745 -42.6745 -42.6670 -42.6670 -42.6124 -42.6124 -42.6033 -42.6033 -5.3159 -5.3159 -2.3880 -2.3880 0.6465 0.6465 1.0379 1.0379 1.6411 1.6411 2.8462 2.8462 3.7362 3.7362 6.1422 6.1422 6.6643 6.6643 7.2208 7.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0023 0.0596 ( 12175 PWs) bands (ev): -42.6747 -42.6747 -42.6668 -42.6668 -42.6124 -42.6124 -42.6033 -42.6033 -5.3397 -5.3397 -2.2369 -2.2369 0.4272 0.4272 1.0079 1.0079 1.6470 1.6470 2.9265 2.9265 3.4928 3.4928 6.5298 6.5298 6.7057 6.7057 7.1761 7.1762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0023-0.4931 ( 12189 PWs) bands (ev): -42.6741 -42.6741 -42.6674 -42.6674 -42.6124 -42.6124 -42.6034 -42.6034 -5.2554 -5.2554 -2.6927 -2.6927 0.7872 0.7872 1.5163 1.5163 1.5739 1.5739 2.9558 2.9558 4.1210 4.1210 5.3934 5.3934 6.5273 6.5273 7.1434 7.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0023-0.3089 ( 12195 PWs) bands (ev): -42.6739 -42.6739 -42.6676 -42.6676 -42.6124 -42.6124 -42.6034 -42.6034 -5.2277 -5.2277 -2.8068 -2.8068 0.7914 0.7914 1.5045 1.5045 1.8950 1.8950 2.9556 2.9556 4.1985 4.1985 5.1175 5.1175 6.5002 6.5002 7.0537 7.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1909-0.1662 ( 12181 PWs) bands (ev): -42.6739 -42.6739 -42.6674 -42.6674 -42.6119 -42.6119 -42.6041 -42.6041 -5.2247 -5.2247 -2.4418 -2.4418 0.4880 0.4880 1.0705 1.0705 1.6422 1.6422 2.3718 2.3718 4.3893 4.3893 5.4826 5.4826 6.1198 6.1198 7.6675 7.6675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1909 0.0180 ( 12169 PWs) bands (ev): -42.6740 -42.6740 -42.6672 -42.6672 -42.6119 -42.6119 -42.6041 -42.6041 -5.2752 -5.2752 -2.1471 -2.1471 0.1893 0.1893 0.8511 0.8511 1.8792 1.8792 2.4865 2.4865 3.6375 3.6375 5.7522 5.7522 5.9770 5.9770 7.3139 7.3139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1909-0.5347 ( 12172 PWs) bands (ev): -42.6736 -42.6736 -42.6677 -42.6677 -42.6118 -42.6118 -42.6041 -42.6041 -5.2194 -5.2194 -2.4804 -2.4804 0.2548 0.2548 1.3422 1.3422 1.8871 1.8871 2.9068 2.9068 3.6226 3.6226 5.0136 5.0136 6.1434 6.1434 6.6067 6.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1909-0.3505 ( 12172 PWs) bands (ev): -42.6734 -42.6734 -42.6679 -42.6679 -42.6118 -42.6118 -42.6041 -42.6041 -5.1635 -5.1635 -2.7216 -2.7216 0.3792 0.3792 1.6474 1.6474 1.7900 1.7900 2.7038 2.7038 4.3734 4.3734 4.9939 4.9939 5.7444 5.7444 7.1989 7.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7752 0.0416 ( 12170 PWs) bands (ev): -42.6723 -42.6723 -42.6685 -42.6685 -42.6104 -42.6104 -42.6059 -42.6059 -5.0620 -5.0620 -2.3340 -2.3340 0.1973 0.1973 0.9494 0.9494 1.1561 1.1561 2.3125 2.3125 3.7506 3.7506 5.6627 5.6627 6.4744 6.4744 7.2198 7.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7752 0.2258 ( 12176 PWs) bands (ev): -42.6724 -42.6724 -42.6685 -42.6685 -42.6104 -42.6104 -42.6059 -42.6059 -5.1061 -5.1061 -2.0952 -2.0952 -0.0225 -0.0225 1.0761 1.0761 1.2072 1.2072 2.1870 2.1870 3.0206 3.0206 6.2831 6.2831 6.7749 6.7749 6.9028 6.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7752-0.3269 ( 12166 PWs) bands (ev): -42.6721 -42.6721 -42.6687 -42.6687 -42.6103 -42.6103 -42.6059 -42.6059 -5.0928 -5.0928 -2.1827 -2.1827 -0.0298 -0.0298 1.0687 1.0687 1.3548 1.3548 2.4709 2.4709 2.9413 2.9413 5.3541 5.3541 6.7957 6.7957 7.2634 7.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.7752-0.1427 ( 12182 PWs) bands (ev): -42.6721 -42.6721 -42.6688 -42.6688 -42.6103 -42.6103 -42.6059 -42.6059 -5.0476 -5.0476 -2.4056 -2.4056 0.0630 0.0630 1.0025 1.0025 1.6899 1.6899 2.1071 2.1071 3.6215 3.6215 5.7166 5.7166 6.3586 6.3586 7.1687 7.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5820 0.0000 ( 12168 PWs) bands (ev): -42.6703 -42.6703 -42.6703 -42.6703 -42.6083 -42.6083 -42.6081 -42.6081 -4.9938 -4.9938 -2.1499 -2.1499 0.1827 0.1827 0.4006 0.4006 1.4348 1.4348 2.0448 2.0448 2.9017 2.9017 6.0834 6.0834 6.6344 6.6344 8.5220 8.5228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.5820 0.1842 ( 12172 PWs) bands (ev): -42.6704 -42.6704 -42.6703 -42.6703 -42.6083 -42.6083 -42.6081 -42.6081 -4.9959 -4.9959 -2.1391 -2.1391 0.1927 0.1927 0.3769 0.3769 1.4607 1.4607 1.9795 1.9795 2.9581 2.9581 5.8998 5.8998 6.9386 6.9386 8.2555 8.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5820-0.3685 ( 12174 PWs) bands (ev): -42.6704 -42.6704 -42.6703 -42.6703 -42.6083 -42.6083 -42.6081 -42.6081 -4.9980 -4.9980 -2.1280 -2.1280 0.2004 0.2004 0.3517 0.3517 1.5199 1.5199 1.8880 1.8880 3.0076 3.0076 5.7822 5.7822 7.3194 7.3194 7.8644 7.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5820-0.1842 ( 12172 PWs) bands (ev): -42.6704 -42.6704 -42.6703 -42.6703 -42.6083 -42.6083 -42.6081 -42.6081 -4.9959 -4.9959 -2.1391 -2.1391 0.1927 0.1927 0.3769 0.3769 1.4607 1.4607 1.9795 1.9795 2.9581 2.9581 5.8998 5.8998 6.9386 6.9386 8.2555 8.2555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3888-0.0416 ( 12171 PWs) bands (ev): -42.6723 -42.6723 -42.6686 -42.6686 -42.6104 -42.6104 -42.6058 -42.6058 -5.0996 -5.0996 -2.0832 -2.0832 -0.0359 -0.0359 1.0242 1.0242 1.2713 1.2713 2.4200 2.4200 2.7463 2.7463 5.8860 5.8860 6.6678 6.6678 7.2230 7.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3888 0.1427 ( 12162 PWs) bands (ev): -42.6723 -42.6723 -42.6685 -42.6685 -42.6104 -42.6104 -42.6058 -42.6058 -5.0733 -5.0733 -2.2284 -2.2284 0.1314 0.1314 0.9595 0.9595 1.1737 1.1737 2.1690 2.1690 3.5435 3.5435 5.9200 5.9200 6.4176 6.4176 7.5548 7.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3888-0.4100 ( 12164 PWs) bands (ev): -42.6721 -42.6721 -42.6688 -42.6688 -42.6104 -42.6104 -42.6058 -42.6058 -5.0391 -5.0391 -2.4000 -2.4000 0.1266 0.1266 0.9314 0.9314 1.4589 1.4589 2.2936 2.2936 3.7675 3.7675 5.6084 5.6084 6.3329 6.3329 7.2002 7.2002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3888-0.2258 ( 12177 PWs) bands (ev): -42.6720 -42.6720 -42.6689 -42.6689 -42.6104 -42.6104 -42.6058 -42.6058 -5.0668 -5.0668 -2.2717 -2.2717 -0.0089 -0.0089 1.1025 1.1025 1.4551 1.4551 2.3333 2.3333 3.1525 3.1525 5.4339 5.4339 6.7619 6.7619 6.8848 6.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2933 0.1247 ( 12170 PWs) bands (ev): -42.6720 -42.6720 -42.6689 -42.6689 -42.6104 -42.6104 -42.6058 -42.6058 -5.0922 -5.0922 -2.1248 -2.1248 -0.2520 -0.2520 1.1350 1.1350 1.7050 1.7050 2.3697 2.3697 3.2236 3.2236 4.7554 4.7554 5.7490 5.7490 6.8906 6.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2933 0.3089 ( 12158 PWs) bands (ev): -42.6722 -42.6722 -42.6687 -42.6687 -42.6104 -42.6104 -42.6058 -42.6058 -5.0681 -5.0681 -2.2465 -2.2465 -0.1923 -0.1923 1.3932 1.3932 1.4989 1.4989 1.9950 1.9950 3.7476 3.7476 5.2389 5.2389 6.1421 6.1421 6.5518 6.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2933-0.2438 ( 12148 PWs) bands (ev): -42.6724 -42.6724 -42.6685 -42.6685 -42.6104 -42.6104 -42.6058 -42.6058 -5.0429 -5.0429 -2.3654 -2.3654 0.0166 0.0166 0.9392 0.9392 1.3503 1.3503 2.4953 2.4953 4.3490 4.3490 5.3094 5.3094 5.4715 5.4715 7.3853 7.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.4866 0.0831 ( 12160 PWs) bands (ev): -42.6721 -42.6721 -42.6688 -42.6688 -42.6104 -42.6104 -42.6058 -42.6058 -5.0838 -5.0838 -2.1991 -2.1991 -0.0102 -0.0102 1.0655 1.0655 1.3729 1.3729 2.4617 2.4617 2.9174 2.9174 5.3624 5.3624 6.7377 6.7377 7.2235 7.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.4866 0.2673 ( 12172 PWs) bands (ev): -42.6724 -42.6724 -42.6685 -42.6685 -42.6104 -42.6104 -42.6058 -42.6058 -5.1014 -5.1014 -2.0882 -2.0882 -0.0115 -0.0115 1.0546 1.0546 1.2062 1.2062 2.1816 2.1816 3.0125 3.0125 6.2850 6.2850 6.7417 6.7417 6.8776 6.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4866-0.2854 ( 12161 PWs) bands (ev): -42.6723 -42.6723 -42.6686 -42.6686 -42.6104 -42.6104 -42.6058 -42.6058 -5.0614 -5.0614 -2.3074 -2.3074 0.1999 0.1999 0.9224 0.9224 1.1413 1.1413 2.3090 2.3090 3.7371 3.7371 5.6768 5.6768 6.4148 6.4148 7.1784 7.1785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.4866-0.1011 ( 12160 PWs) bands (ev): -42.6720 -42.6720 -42.6689 -42.6689 -42.6104 -42.6104 -42.6058 -42.6058 -5.0426 -5.0426 -2.4004 -2.4004 0.0724 0.0724 0.9782 0.9782 1.6994 1.6994 2.1152 2.1152 3.5876 3.5876 5.7001 5.7001 6.3297 6.3297 7.1500 7.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6798 0.0416 ( 12170 PWs) bands (ev): -42.6723 -42.6723 -42.6685 -42.6685 -42.6104 -42.6104 -42.6059 -42.6059 -5.0620 -5.0620 -2.3340 -2.3340 0.1973 0.1973 0.9494 0.9494 1.1561 1.1561 2.3125 2.3125 3.7506 3.7506 5.6627 5.6627 6.4744 6.4744 7.2199 7.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6798 0.2258 ( 12176 PWs) bands (ev): -42.6724 -42.6724 -42.6685 -42.6685 -42.6104 -42.6104 -42.6059 -42.6059 -5.1061 -5.1061 -2.0952 -2.0952 -0.0225 -0.0225 1.0761 1.0761 1.2072 1.2072 2.1870 2.1870 3.0206 3.0206 6.2831 6.2831 6.7749 6.7749 6.9028 6.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6798-0.3269 ( 12166 PWs) bands (ev): -42.6721 -42.6721 -42.6687 -42.6687 -42.6103 -42.6103 -42.6059 -42.6059 -5.0928 -5.0928 -2.1827 -2.1827 -0.0298 -0.0298 1.0687 1.0687 1.3548 1.3548 2.4709 2.4709 2.9413 2.9413 5.3541 5.3541 6.7957 6.7957 7.2634 7.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.6798-0.1427 ( 12182 PWs) bands (ev): -42.6721 -42.6721 -42.6688 -42.6688 -42.6103 -42.6103 -42.6059 -42.6059 -5.0476 -5.0476 -2.4056 -2.4056 0.0630 0.0630 1.0025 1.0025 1.6899 1.6899 2.1071 2.1071 3.6215 3.6215 5.7166 5.7166 6.3586 6.3586 7.1687 7.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2864 0.2493 ( 12130 PWs) bands (ev): -42.6724 -42.6724 -42.6684 -42.6684 -42.6103 -42.6103 -42.6059 -42.6059 -5.0484 -5.0484 -2.3964 -2.3964 0.0144 0.0144 0.9443 0.9443 1.3941 1.3941 2.5038 2.5038 4.3877 4.3877 5.3615 5.3615 5.4573 5.4573 7.4419 7.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2864 0.4336 ( 12167 PWs) bands (ev): -42.6722 -42.6722 -42.6686 -42.6686 -42.6103 -42.6103 -42.6059 -42.6059 -5.0778 -5.0778 -2.2586 -2.2586 -0.2008 -0.2008 1.3810 1.3810 1.5426 1.5426 1.9928 1.9928 3.7882 3.7882 5.2717 5.2717 6.1636 6.1636 6.5524 6.5525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2864-0.1191 ( 12180 PWs) bands (ev): -42.6721 -42.6721 -42.6688 -42.6688 -42.6103 -42.6103 -42.6059 -42.6059 -5.1058 -5.1058 -2.1143 -2.1143 -0.2703 -0.2703 1.0995 1.0995 1.7484 1.7484 2.3702 2.3702 3.2652 3.2652 4.7451 4.7451 5.8006 5.8006 6.9341 6.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.0905 ev ! total energy = -82.35799447 Ry Harris-Foulkes estimate = -82.35799447 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.89895453 Ry hartree contribution = 16.89092049 Ry xc contribution = -26.74266672 Ry ewald contribution = -38.60728670 Ry smearing contrib. (-TS) = -0.00000701 Ry convergence has been achieved in 7 iterations Writing output data file Li2Si.save init_run : 5.56s CPU 5.70s WALL ( 1 calls) electrons : 80.14s CPU 81.04s WALL ( 1 calls) Called by init_run: wfcinit : 5.28s CPU 5.37s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 67.78s CPU 68.52s WALL ( 8 calls) sum_band : 11.82s CPU 11.94s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.05s WALL ( 8 calls) newd : 0.48s CPU 0.53s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.42s WALL ( 1292 calls) cegterg : 62.11s CPU 62.80s WALL ( 608 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.43s WALL ( 608 calls) addusdens : 0.42s CPU 0.43s WALL ( 8 calls) Called by *egterg: h_psi : 53.52s CPU 53.86s WALL ( 2496 calls) s_psi : 1.54s CPU 1.61s WALL ( 2496 calls) g_psi : 0.11s CPU 0.12s WALL ( 1812 calls) cdiaghg : 6.27s CPU 6.27s WALL ( 2344 calls) cegterg:over : 1.48s CPU 1.50s WALL ( 1812 calls) cegterg:upda : 1.59s CPU 1.66s WALL ( 1812 calls) cegterg:last : 0.46s CPU 0.45s WALL ( 608 calls) cdiaghg:chol : 0.48s CPU 0.42s WALL ( 2344 calls) cdiaghg:inve : 0.07s CPU 0.08s WALL ( 2344 calls) cdiaghg:para : 0.41s CPU 0.45s WALL ( 4688 calls) Called by h_psi: h_psi:vloc : 48.99s CPU 49.48s WALL ( 2496 calls) h_psi:vnl : 4.39s CPU 4.19s WALL ( 2496 calls) add_vuspsi : 1.96s CPU 1.91s WALL ( 2496 calls) General routines calbec : 3.08s CPU 2.92s WALL ( 3104 calls) fft : 0.07s CPU 0.07s WALL ( 154 calls) fftw : 54.00s CPU 54.87s WALL ( 229300 calls) Parallel routines fft_scatter : 15.02s CPU 15.14s WALL ( 229454 calls) PWSCF : 1m30.74s CPU 1m35.93s WALL This run was terminated on: 20:17:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=