Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48:14 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 11 1644 1644 235 Max 43 43 12 1648 1648 240 Sum 2701 2701 749 105275 105275 15173 bravais-lattice index = 14 lattice parameter (alat) = 10.2877 a.u. unit-cell volume = 1088.7391 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.287668 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.006458 celldm(5)= 0.006458 celldm(6)= 0.006458 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.006458 0.999979 0.000000 ) a(3) = ( 0.006458 0.006416 0.999959 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.006458 -0.006417 ) b(2) = ( 0.000000 1.000021 -0.006417 ) b(3) = ( 0.000000 0.000000 1.000041 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000083), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000166), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000042 -0.0012833), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000042 0.1987250), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000042 0.3987333), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000042 -0.4012999), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000042 -0.2012916), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000083 -0.0025666), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000083 0.1974417), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000083 0.3974500), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000083 -0.4025832), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000083 -0.2025749), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0012916 -0.0012833), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0012916 0.1987250), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0012916 0.3987333), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0012916 -0.4012999), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0012916 -0.2012916), wk = 0.0160000 k( 19) = ( 0.2000000 0.1987126 -0.0025666), wk = 0.0160000 k( 20) = ( 0.2000000 0.1987126 0.1974417), wk = 0.0160000 k( 21) = ( 0.2000000 0.1987126 0.3974500), wk = 0.0160000 k( 22) = ( 0.2000000 0.1987126 -0.4025832), wk = 0.0160000 k( 23) = ( 0.2000000 0.1987126 -0.2025749), wk = 0.0160000 k( 24) = ( 0.2000000 0.3987168 -0.0038499), wk = 0.0160000 k( 25) = ( 0.2000000 0.3987168 0.1961584), wk = 0.0160000 k( 26) = ( 0.2000000 0.3987168 0.3961667), wk = 0.0160000 k( 27) = ( 0.2000000 0.3987168 -0.4038665), wk = 0.0160000 k( 28) = ( 0.2000000 0.3987168 -0.2038582), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4012999 0.0012833), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4012999 0.2012916), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4012999 0.4012999), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4012999 -0.3987333), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4012999 -0.1987250), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2012957 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2012957 0.2000083), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2012957 0.4000166), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2012957 -0.4000166), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2012957 -0.2000083), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0025831 -0.0025666), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0025831 0.1974417), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0025831 0.3974500), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0025831 -0.4025832), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0025831 -0.2025749), wk = 0.0160000 k( 44) = ( 0.4000000 0.1974210 -0.0038499), wk = 0.0160000 k( 45) = ( 0.4000000 0.1974210 0.1961584), wk = 0.0160000 k( 46) = ( 0.4000000 0.1974210 0.3961667), wk = 0.0160000 k( 47) = ( 0.4000000 0.1974210 -0.4038665), wk = 0.0160000 k( 48) = ( 0.4000000 0.1974210 -0.2038582), wk = 0.0160000 k( 49) = ( 0.4000000 0.3974252 -0.0051332), wk = 0.0160000 k( 50) = ( 0.4000000 0.3974252 0.1948751), wk = 0.0160000 k( 51) = ( 0.4000000 0.3974252 0.3948834), wk = 0.0160000 k( 52) = ( 0.4000000 0.3974252 -0.4051498), wk = 0.0160000 k( 53) = ( 0.4000000 0.3974252 -0.2051415), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4025915 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4025915 0.2000083), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4025915 0.4000166), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4025915 -0.4000166), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4025915 -0.2000083), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2025873 -0.0012833), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2025873 0.1987250), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2025873 0.3987333), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2025873 -0.4012999), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2025873 -0.2012916), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 105275 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 418, 42) NL pseudopotentials 0.57 Mb ( 209, 178) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1645) G-vector shells 0.01 Mb ( 1449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 418, 168) Each subspace H/S matrix 0.02 Mb ( 33, 33) Each matrix 0.23 Mb ( 178, 2, 42) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 33.96109, renormalised to 34.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 83.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 35.8 secs total energy = -155.46327529 Ry Harris-Foulkes estimate = -155.58336143 Ry estimated scf accuracy < 0.17883254 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 4.9 total cpu time spent up to now is 54.2 secs total energy = -155.50827881 Ry Harris-Foulkes estimate = -155.53563332 Ry estimated scf accuracy < 0.04849489 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.0 total cpu time spent up to now is 69.2 secs total energy = -155.52041804 Ry Harris-Foulkes estimate = -155.52075449 Ry estimated scf accuracy < 0.00149998 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 9.0 total cpu time spent up to now is 92.0 secs total energy = -155.52077408 Ry Harris-Foulkes estimate = -155.52072898 Ry estimated scf accuracy < 0.00006205 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 2.8 total cpu time spent up to now is 106.7 secs total energy = -155.52078605 Ry Harris-Foulkes estimate = -155.52078550 Ry estimated scf accuracy < 0.00000155 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 3.9 total cpu time spent up to now is 125.2 secs total energy = -155.52078710 Ry Harris-Foulkes estimate = -155.52078722 Ry estimated scf accuracy < 0.00000046 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 138.9 secs total energy = -155.52078726 Ry Harris-Foulkes estimate = -155.52078723 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 155.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13199 PWs) bands (ev): -16.4281 -16.4281 -12.3429 -12.3429 -11.3609 -11.3609 -11.3588 -11.3588 -5.1772 -5.1772 -3.8325 -3.8325 -3.7549 -3.7549 -3.6564 -3.6564 -1.5342 -1.5342 -1.5022 -1.5022 -0.4742 -0.4742 0.5937 0.5937 0.6149 0.6149 0.9377 0.9377 1.0030 1.0030 1.1018 1.1018 1.4988 1.4988 7.2879 7.2879 7.7740 7.7740 7.7771 7.7771 8.6582 8.6586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 ( 13178 PWs) bands (ev): -16.4259 -16.4259 -12.3132 -12.3129 -11.3995 -11.3989 -11.3586 -11.3585 -5.1768 -5.1650 -3.9568 -3.9409 -3.7376 -3.7366 -3.7187 -3.7100 -1.5108 -1.5074 -1.4013 -1.3815 -0.3264 -0.3070 0.4857 0.4967 0.5694 0.5889 0.8685 0.9174 0.9370 0.9548 1.0361 1.0533 1.6822 1.7355 7.6203 7.6225 8.0123 8.0178 8.1002 8.1005 8.6327 8.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 ( 13144 PWs) bands (ev): -16.4224 -16.4224 -12.2589 -12.2587 -11.4688 -11.4684 -11.3567 -11.3566 -5.1660 -5.1585 -4.1790 -4.1728 -3.7109 -3.7089 -3.7045 -3.6982 -1.4910 -1.4905 -1.2712 -1.2620 -0.1987 -0.1944 0.3453 0.3517 0.5513 0.5655 0.8177 0.8283 0.9200 0.9288 0.9974 1.0031 2.1496 2.1744 7.1575 7.1666 8.2613 8.2628 8.5020 8.5045 8.9952 9.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0013 ( 13178 PWs) bands (ev): -16.4259 -16.4259 -12.3132 -12.3129 -11.3995 -11.3989 -11.3586 -11.3585 -5.1768 -5.1650 -3.9568 -3.9409 -3.7376 -3.7366 -3.7187 -3.7100 -1.5108 -1.5074 -1.4013 -1.3815 -0.3264 -0.3070 0.4857 0.4967 0.5694 0.5889 0.8685 0.9174 0.9370 0.9548 1.0361 1.0533 1.6822 1.7355 7.6203 7.6225 8.0123 8.0178 8.1002 8.1005 8.6328 8.6592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.1987 ( 13164 PWs) bands (ev): -16.4240 -16.4240 -12.2829 -12.2825 -11.4141 -11.4138 -11.3795 -11.3789 -5.1737 -5.1666 -4.1377 -4.1310 -3.7444 -3.7416 -3.7079 -3.6984 -1.4723 -1.4594 -1.1677 -1.1652 -0.3378 -0.3248 0.3963 0.4062 0.4819 0.4999 0.8838 0.9197 0.9742 0.9973 1.0990 1.1115 1.8326 1.8737 7.8986 7.8996 8.1537 8.1613 8.2522 8.2557 8.5004 8.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.3987 ( 13159 PWs) bands (ev): -16.4207 -16.4207 -12.2265 -12.2262 -11.4741 -11.4736 -11.3852 -11.3845 -5.1718 -5.1672 -4.3730 -4.3615 -3.7365 -3.7245 -3.6987 -3.6966 -1.4328 -1.4310 -0.9483 -0.9444 -0.2721 -0.2664 0.2489 0.2692 0.4495 0.4733 0.8651 0.8892 0.9381 0.9597 1.1073 1.1135 2.3259 2.3523 7.0093 7.0160 8.2491 8.2768 8.5212 8.5343 8.7634 8.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.4013 ( 13157 PWs) bands (ev): -16.4207 -16.4207 -12.2259 -12.2255 -11.4760 -11.4752 -11.3849 -11.3841 -5.1711 -5.1668 -4.3651 -4.3525 -3.7451 -3.7155 -3.7023 -3.6958 -1.4316 -1.4308 -1.0041 -0.9991 -0.1341 -0.1282 0.1943 0.2240 0.4739 0.5031 0.7717 0.8117 0.9459 0.9709 1.0575 1.0675 2.3558 2.4054 6.9988 7.0174 8.2319 8.2584 8.6947 8.7088 8.7626 8.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.2013 ( 13161 PWs) bands (ev): -16.4239 -16.4239 -12.2821 -12.2816 -11.4175 -11.4162 -11.3788 -11.3778 -5.1758 -5.1627 -4.1168 -4.1107 -3.7559 -3.7347 -3.7138 -3.7020 -1.4688 -1.4557 -1.2582 -1.2395 -0.1486 -0.1188 0.3305 0.3679 0.5178 0.5546 0.7117 0.7608 0.9638 0.9966 1.0217 1.0457 1.9097 1.9768 7.8682 7.8734 8.1986 8.2080 8.2975 8.3169 8.4766 8.5663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.0026 ( 13144 PWs) bands (ev): -16.4224 -16.4224 -12.2589 -12.2587 -11.4688 -11.4684 -11.3567 -11.3566 -5.1660 -5.1585 -4.1790 -4.1728 -3.7109 -3.7089 -3.7045 -3.6982 -1.4910 -1.4905 -1.2712 -1.2620 -0.1987 -0.1944 0.3453 0.3517 0.5513 0.5655 0.8177 0.8283 0.9200 0.9288 0.9974 1.0031 2.1496 2.1744 7.1575 7.1666 8.2613 8.2628 8.5020 8.5045 8.9951 9.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1974 ( 13159 PWs) bands (ev): -16.4207 -16.4207 -12.2265 -12.2262 -11.4740 -11.4737 -11.3852 -11.3846 -5.1720 -5.1670 -4.3727 -4.3618 -3.7351 -3.7252 -3.6987 -3.6971 -1.4332 -1.4316 -0.9472 -0.9431 -0.2743 -0.2691 0.2493 0.2713 0.4506 0.4743 0.8676 0.8899 0.9404 0.9614 1.1020 1.1097 2.3259 2.3526 7.0143 7.0231 8.2341 8.2543 8.5180 8.5301 8.7463 8.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.3974 ( 13143 PWs) bands (ev): -16.4180 -16.4180 -12.1664 -12.1661 -11.4979 -11.4977 -11.4236 -11.4232 -5.1821 -5.1816 -4.6095 -4.6088 -3.7587 -3.7573 -3.6989 -3.6951 -1.3624 -1.3612 -0.4898 -0.4836 -0.3863 -0.3818 0.2100 0.2121 0.3327 0.3497 0.8757 0.8866 0.9359 0.9504 1.2605 1.2609 2.7993 2.8169 6.7532 6.7831 6.8612 6.8886 8.8581 8.8724 9.0150 9.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.4026 ( 13166 PWs) bands (ev): -16.4179 -16.4179 -12.1659 -12.1656 -11.5001 -11.4992 -11.4230 -11.4220 -5.1836 -5.1795 -4.6137 -4.5968 -3.7700 -3.7431 -3.7030 -3.6938 -1.3624 -1.3603 -0.6229 -0.5952 -0.2250 -0.1736 0.1382 0.1573 0.3624 0.3856 0.8264 0.8590 0.9319 0.9581 1.2256 1.2301 2.8137 2.8560 6.6791 6.7582 6.9011 6.9578 8.8906 8.8994 9.0454 9.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.2026 ( 13157 PWs) bands (ev): -16.4207 -16.4207 -12.2259 -12.2255 -11.4760 -11.4752 -11.3849 -11.3841 -5.1710 -5.1669 -4.3650 -4.3526 -3.7446 -3.7156 -3.7022 -3.6962 -1.4321 -1.4315 -1.0026 -0.9975 -0.1404 -0.1343 0.2001 0.2302 0.4747 0.5036 0.7743 0.8145 0.9448 0.9680 1.0547 1.0655 2.3558 2.4056 7.0014 7.0222 8.2256 8.2475 8.6782 8.6952 8.7538 8.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0013-0.0013 ( 13178 PWs) bands (ev): -16.4259 -16.4259 -12.3132 -12.3129 -11.3995 -11.3989 -11.3586 -11.3585 -5.1768 -5.1650 -3.9568 -3.9409 -3.7376 -3.7366 -3.7187 -3.7100 -1.5108 -1.5074 -1.4013 -1.3815 -0.3264 -0.3070 0.4857 0.4967 0.5694 0.5889 0.8685 0.9174 0.9370 0.9548 1.0361 1.0533 1.6822 1.7355 7.6203 7.6225 8.0123 8.0178 8.1002 8.1005 8.6327 8.6591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0013 0.1987 ( 13164 PWs) bands (ev): -16.4240 -16.4240 -12.2829 -12.2825 -11.4141 -11.4138 -11.3795 -11.3789 -5.1737 -5.1666 -4.1377 -4.1310 -3.7444 -3.7416 -3.7079 -3.6984 -1.4723 -1.4594 -1.1677 -1.1652 -0.3378 -0.3248 0.3963 0.4062 0.4819 0.4999 0.8838 0.9197 0.9742 0.9973 1.0990 1.1115 1.8326 1.8737 7.8986 7.8996 8.1537 8.1613 8.2522 8.2557 8.5004 8.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0013 0.3987 ( 13159 PWs) bands (ev): -16.4207 -16.4207 -12.2265 -12.2262 -11.4740 -11.4737 -11.3852 -11.3846 -5.1720 -5.1670 -4.3727 -4.3618 -3.7351 -3.7252 -3.6987 -3.6971 -1.4332 -1.4316 -0.9472 -0.9431 -0.2743 -0.2691 0.2493 0.2713 0.4506 0.4743 0.8676 0.8899 0.9404 0.9614 1.1020 1.1097 2.3259 2.3526 7.0143 7.0231 8.2341 8.2543 8.5180 8.5301 8.7463 8.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0013-0.4013 ( 13157 PWs) bands (ev): -16.4207 -16.4207 -12.2259 -12.2255 -11.4760 -11.4752 -11.3849 -11.3841 -5.1710 -5.1669 -4.3650 -4.3526 -3.7446 -3.7156 -3.7022 -3.6962 -1.4321 -1.4315 -1.0026 -0.9975 -0.1404 -0.1343 0.2001 0.2302 0.4747 0.5036 0.7743 0.8145 0.9448 0.9680 1.0547 1.0655 2.3558 2.4056 7.0014 7.0222 8.2256 8.2475 8.6782 8.6952 8.7538 8.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0013-0.2013 ( 13161 PWs) bands (ev): -16.4239 -16.4239 -12.2821 -12.2816 -11.4175 -11.4162 -11.3788 -11.3778 -5.1758 -5.1627 -4.1168 -4.1107 -3.7559 -3.7347 -3.7138 -3.7020 -1.4688 -1.4557 -1.2582 -1.2395 -0.1486 -0.1188 0.3305 0.3679 0.5178 0.5546 0.7117 0.7608 0.9638 0.9966 1.0217 1.0457 1.9097 1.9768 7.8682 7.8734 8.1985 8.2080 8.2975 8.3169 8.4766 8.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1987-0.0026 ( 13164 PWs) bands (ev): -16.4240 -16.4240 -12.2829 -12.2825 -11.4141 -11.4138 -11.3795 -11.3789 -5.1737 -5.1666 -4.1377 -4.1310 -3.7444 -3.7416 -3.7079 -3.6984 -1.4723 -1.4594 -1.1677 -1.1652 -0.3378 -0.3248 0.3963 0.4062 0.4819 0.4999 0.8838 0.9197 0.9742 0.9973 1.0990 1.1115 1.8326 1.8737 7.8986 7.8996 8.1537 8.1613 8.2522 8.2557 8.5004 8.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1987 0.1974 ( 13169 PWs) bands (ev): -16.4222 -16.4222 -12.2531 -12.2531 -11.4169 -11.4143 -11.4094 -11.4068 -5.1773 -5.1761 -4.3318 -4.3318 -3.7634 -3.7609 -3.6919 -3.6911 -1.1698 -1.1523 -1.1448 -1.1278 -0.4062 -0.4061 0.3559 0.3569 0.3786 0.3794 1.0270 1.0274 1.0816 1.0822 1.1130 1.1167 1.9568 1.9579 8.0513 8.0611 8.0794 8.1291 8.1509 8.1997 8.4571 8.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1987 0.3974 ( 13171 PWs) bands (ev): -16.4192 -16.4192 -12.1964 -12.1964 -11.4762 -11.4760 -11.4090 -11.4088 -5.1878 -5.1828 -4.5665 -4.5561 -3.7621 -3.7598 -3.7112 -3.7047 -1.1237 -1.1213 -0.8612 -0.8597 -0.3316 -0.3282 0.2244 0.2313 0.3517 0.3540 0.9942 0.9992 1.0556 1.0601 1.1457 1.1536 2.4577 2.4712 6.8658 6.8710 7.9644 7.9772 8.1726 8.1847 8.6247 8.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1987-0.4026 ( 13157 PWs) bands (ev): -16.4191 -16.4191 -12.1946 -12.1941 -11.4800 -11.4792 -11.4092 -11.4091 -5.1830 -5.1826 -4.5522 -4.5410 -3.7560 -3.7556 -3.7222 -3.7045 -1.1276 -1.1235 -0.9635 -0.9629 -0.1357 -0.1336 0.2239 0.2365 0.3238 0.3462 0.8345 0.8558 1.0340 1.0367 1.1298 1.1432 2.5114 2.5668 6.8643 6.8907 7.9918 8.0065 8.1623 8.1791 8.8427 8.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1987-0.2026 ( 13153 PWs) bands (ev): -16.4221 -16.4221 -12.2507 -12.2501 -11.4184 -11.4169 -11.4120 -11.4112 -5.1771 -5.1687 -4.2989 -4.2977 -3.7570 -3.7562 -3.7126 -3.6931 -1.2930 -1.2791 -1.1544 -1.1507 -0.1266 -0.0936 0.2980 0.3521 0.3655 0.3971 0.7285 0.7679 1.0244 1.0533 1.0813 1.0949 2.0746 2.1410 7.9877 8.0053 8.1162 8.1428 8.2276 8.2652 8.4325 8.4602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3987-0.0038 ( 13159 PWs) bands (ev): -16.4207 -16.4207 -12.2265 -12.2262 -11.4741 -11.4736 -11.3852 -11.3845 -5.1718 -5.1672 -4.3730 -4.3615 -3.7365 -3.7245 -3.6987 -3.6966 -1.4328 -1.4310 -0.9483 -0.9444 -0.2721 -0.2664 0.2489 0.2692 0.4495 0.4733 0.8651 0.8892 0.9381 0.9597 1.1073 1.1135 2.3259 2.3523 7.0093 7.0160 8.2491 8.2768 8.5212 8.5343 8.7634 8.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3987 0.1962 ( 13171 PWs) bands (ev): -16.4192 -16.4192 -12.1964 -12.1964 -11.4762 -11.4760 -11.4090 -11.4088 -5.1878 -5.1828 -4.5665 -4.5561 -3.7621 -3.7598 -3.7112 -3.7047 -1.1237 -1.1213 -0.8612 -0.8597 -0.3316 -0.3282 0.2244 0.2313 0.3517 0.3540 0.9942 0.9992 1.0556 1.0601 1.1457 1.1536 2.4577 2.4712 6.8658 6.8710 7.9644 7.9772 8.1726 8.1847 8.6247 8.6323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3987 0.3962 ( 13154 PWs) bands (ev): -16.4167 -16.4167 -12.1383 -12.1381 -11.4955 -11.4952 -11.4449 -11.4446 -5.2076 -5.2057 -4.7980 -4.7957 -3.7931 -3.7911 -3.7433 -3.7423 -0.9817 -0.9791 -0.4707 -0.4683 -0.3527 -0.3439 0.1536 0.1745 0.2596 0.2649 1.0326 1.0395 1.0841 1.0883 1.2674 1.2746 2.9184 2.9295 6.6027 6.6270 6.7243 6.7477 7.8768 7.8795 8.9924 8.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3987-0.4039 ( 13156 PWs) bands (ev): -16.4167 -16.4167 -12.1359 -12.1353 -11.4983 -11.4971 -11.4472 -11.4460 -5.2054 -5.1988 -4.7949 -4.7812 -3.7963 -3.7819 -3.7478 -3.7417 -1.0216 -1.0156 -0.5832 -0.5538 -0.1665 -0.1269 0.0945 0.1285 0.2603 0.3026 0.9485 0.9654 1.0639 1.0857 1.2415 1.2587 2.9546 3.0059 6.5514 6.6481 6.7405 6.8158 7.9068 7.9146 9.1363 9.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3987-0.2039 ( 13154 PWs) bands (ev): -16.4191 -16.4191 -12.1933 -12.1926 -11.4773 -11.4763 -11.4150 -11.4136 -5.1810 -5.1779 -4.5455 -4.5342 -3.7628 -3.7528 -3.7178 -3.7052 -1.2449 -1.2413 -0.8388 -0.8266 -0.1331 -0.1152 0.1027 0.1367 0.3728 0.4214 0.8425 0.8665 1.0302 1.0526 1.1086 1.1358 2.5248 2.5793 6.8629 6.8843 8.0209 8.0984 8.1890 8.2468 8.7270 8.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4013 0.0013 ( 13157 PWs) bands (ev): -16.4207 -16.4207 -12.2259 -12.2255 -11.4760 -11.4752 -11.3849 -11.3841 -5.1711 -5.1668 -4.3651 -4.3525 -3.7451 -3.7155 -3.7023 -3.6958 -1.4316 -1.4308 -1.0041 -0.9991 -0.1341 -0.1282 0.1943 0.2240 0.4739 0.5031 0.7717 0.8117 0.9459 0.9709 1.0575 1.0675 2.3558 2.4054 6.9988 7.0174 8.2319 8.2584 8.6947 8.7089 8.7627 8.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4013 0.2013 ( 13157 PWs) bands (ev): -16.4191 -16.4191 -12.1946 -12.1941 -11.4800 -11.4792 -11.4092 -11.4091 -5.1830 -5.1826 -4.5522 -4.5410 -3.7560 -3.7556 -3.7222 -3.7045 -1.1276 -1.1235 -0.9635 -0.9629 -0.1357 -0.1336 0.2239 0.2365 0.3238 0.3462 0.8345 0.8558 1.0340 1.0367 1.1298 1.1432 2.5114 2.5668 6.8643 6.8907 7.9918 8.0065 8.1623 8.1791 8.8426 8.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4013 0.4013 ( 13156 PWs) bands (ev): -16.4167 -16.4167 -12.1359 -12.1353 -11.4982 -11.4972 -11.4471 -11.4461 -5.2054 -5.1989 -4.7949 -4.7812 -3.7967 -3.7813 -3.7475 -3.7423 -1.0214 -1.0156 -0.5838 -0.5543 -0.1679 -0.1297 0.1044 0.1391 0.2514 0.2940 0.9518 0.9692 1.0625 1.0842 1.2404 1.2579 2.9544 3.0061 6.5512 6.6459 6.7434 6.8165 7.9076 7.9127 9.1359 9.1585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4013-0.3987 ( 13125 PWs) bands (ev): -16.4167 -16.4167 -12.1350 -12.1342 -11.4953 -11.4953 -11.4511 -11.4501 -5.2010 -5.1976 -4.7874 -4.7845 -3.7921 -3.7905 -3.7444 -3.7400 -1.0621 -1.0538 -0.4785 -0.4682 -0.2555 -0.2350 0.1455 0.1779 0.2492 0.2734 0.9445 0.9588 1.0632 1.0689 1.2597 1.2726 2.9597 3.0091 6.6158 6.6428 6.7473 6.7710 7.9306 7.9401 8.9941 8.9967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4013-0.1987 ( 13154 PWs) bands (ev): -16.4191 -16.4191 -12.1933 -12.1926 -11.4773 -11.4764 -11.4149 -11.4136 -5.1813 -5.1777 -4.5454 -4.5343 -3.7642 -3.7512 -3.7177 -3.7055 -1.2449 -1.2414 -0.8392 -0.8268 -0.1323 -0.1138 0.1030 0.1378 0.3702 0.4184 0.8441 0.8682 1.0301 1.0537 1.1073 1.1353 2.5247 2.5793 6.8652 6.8853 8.0197 8.0973 8.1830 8.2415 8.7295 8.7356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2013-0.0000 ( 13161 PWs) bands (ev): -16.4239 -16.4239 -12.2821 -12.2816 -11.4175 -11.4162 -11.3788 -11.3778 -5.1758 -5.1627 -4.1168 -4.1107 -3.7559 -3.7347 -3.7138 -3.7020 -1.4688 -1.4557 -1.2582 -1.2395 -0.1486 -0.1188 0.3305 0.3679 0.5178 0.5546 0.7117 0.7608 0.9638 0.9966 1.0217 1.0457 1.9097 1.9768 7.8682 7.8734 8.1986 8.2080 8.2975 8.3169 8.4767 8.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2013 0.2000 ( 13153 PWs) bands (ev): -16.4221 -16.4221 -12.2507 -12.2501 -11.4184 -11.4169 -11.4120 -11.4112 -5.1771 -5.1687 -4.2989 -4.2977 -3.7570 -3.7562 -3.7126 -3.6931 -1.2930 -1.2791 -1.1544 -1.1507 -0.1266 -0.0936 0.2980 0.3521 0.3655 0.3971 0.7285 0.7679 1.0244 1.0533 1.0813 1.0949 2.0746 2.1410 7.9877 8.0053 8.1162 8.1428 8.2276 8.2652 8.4325 8.4602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2013 0.4000 ( 13154 PWs) bands (ev): -16.4191 -16.4191 -12.1933 -12.1926 -11.4773 -11.4764 -11.4149 -11.4136 -5.1813 -5.1777 -4.5454 -4.5343 -3.7642 -3.7512 -3.7177 -3.7055 -1.2449 -1.2414 -0.8392 -0.8268 -0.1323 -0.1138 0.1030 0.1378 0.3702 0.4184 0.8441 0.8682 1.0301 1.0537 1.1073 1.1353 2.5247 2.5793 6.8652 6.8853 8.0197 8.0973 8.1830 8.2415 8.7295 8.7356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2013-0.4000 ( 13154 PWs) bands (ev): -16.4191 -16.4191 -12.1933 -12.1926 -11.4773 -11.4763 -11.4150 -11.4136 -5.1810 -5.1779 -4.5455 -4.5342 -3.7628 -3.7528 -3.7178 -3.7052 -1.2449 -1.2413 -0.8388 -0.8266 -0.1331 -0.1152 0.1027 0.1367 0.3728 0.4214 0.8425 0.8665 1.0302 1.0526 1.1086 1.1358 2.5248 2.5793 6.8629 6.8843 8.0209 8.0984 8.1890 8.2468 8.7270 8.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2013-0.2000 ( 13153 PWs) bands (ev): -16.4221 -16.4221 -12.2507 -12.2501 -11.4184 -11.4169 -11.4120 -11.4112 -5.1771 -5.1687 -4.2989 -4.2977 -3.7570 -3.7562 -3.7126 -3.6931 -1.2930 -1.2791 -1.1544 -1.1507 -0.1266 -0.0936 0.2980 0.3521 0.3655 0.3971 0.7285 0.7679 1.0244 1.0533 1.0813 1.0949 2.0746 2.1410 7.9877 8.0053 8.1162 8.1428 8.2276 8.2652 8.4325 8.4602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0026-0.0026 ( 13144 PWs) bands (ev): -16.4224 -16.4224 -12.2589 -12.2587 -11.4688 -11.4684 -11.3567 -11.3566 -5.1660 -5.1585 -4.1790 -4.1728 -3.7109 -3.7089 -3.7045 -3.6982 -1.4910 -1.4905 -1.2712 -1.2620 -0.1987 -0.1944 0.3453 0.3517 0.5513 0.5655 0.8177 0.8283 0.9200 0.9288 0.9974 1.0031 2.1496 2.1744 7.1575 7.1666 8.2613 8.2628 8.5020 8.5045 8.9951 9.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0026 0.1974 ( 13159 PWs) bands (ev): -16.4207 -16.4207 -12.2265 -12.2262 -11.4741 -11.4736 -11.3852 -11.3845 -5.1718 -5.1672 -4.3730 -4.3615 -3.7365 -3.7245 -3.6987 -3.6966 -1.4328 -1.4310 -0.9483 -0.9444 -0.2721 -0.2664 0.2489 0.2692 0.4495 0.4733 0.8651 0.8892 0.9381 0.9597 1.1073 1.1135 2.3259 2.3523 7.0093 7.0160 8.2491 8.2768 8.5212 8.5343 8.7634 8.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0026 0.3974 ( 13143 PWs) bands (ev): -16.4180 -16.4180 -12.1664 -12.1661 -11.4979 -11.4977 -11.4237 -11.4232 -5.1821 -5.1816 -4.6095 -4.6088 -3.7587 -3.7573 -3.6989 -3.6951 -1.3624 -1.3612 -0.4898 -0.4836 -0.3863 -0.3818 0.2100 0.2121 0.3327 0.3497 0.8757 0.8866 0.9359 0.9504 1.2605 1.2609 2.7993 2.8169 6.7532 6.7831 6.8612 6.8886 8.8581 8.8724 9.0150 9.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0026-0.4026 ( 13166 PWs) bands (ev): -16.4179 -16.4179 -12.1659 -12.1656 -11.5001 -11.4992 -11.4230 -11.4220 -5.1836 -5.1795 -4.6137 -4.5968 -3.7700 -3.7431 -3.7030 -3.6938 -1.3624 -1.3603 -0.6229 -0.5952 -0.2250 -0.1736 0.1382 0.1573 0.3624 0.3856 0.8264 0.8590 0.9319 0.9581 1.2256 1.2301 2.8137 2.8560 6.6791 6.7582 6.9011 6.9578 8.8906 8.8994 9.0454 9.0509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0026-0.2026 ( 13157 PWs) bands (ev): -16.4207 -16.4207 -12.2259 -12.2255 -11.4760 -11.4752 -11.3849 -11.3841 -5.1711 -5.1668 -4.3651 -4.3525 -3.7451 -3.7155 -3.7023 -3.6958 -1.4316 -1.4308 -1.0041 -0.9991 -0.1341 -0.1282 0.1943 0.2240 0.4739 0.5031 0.7717 0.8117 0.9459 0.9709 1.0575 1.0675 2.3558 2.4054 6.9988 7.0174 8.2319 8.2584 8.6946 8.7088 8.7626 8.7877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1974-0.0038 ( 13159 PWs) bands (ev): -16.4207 -16.4207 -12.2265 -12.2262 -11.4740 -11.4737 -11.3852 -11.3846 -5.1720 -5.1670 -4.3727 -4.3618 -3.7351 -3.7252 -3.6987 -3.6971 -1.4332 -1.4316 -0.9472 -0.9431 -0.2743 -0.2691 0.2493 0.2713 0.4506 0.4743 0.8676 0.8899 0.9404 0.9614 1.1020 1.1097 2.3259 2.3526 7.0143 7.0231 8.2341 8.2543 8.5180 8.5301 8.7463 8.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1974 0.1962 ( 13171 PWs) bands (ev): -16.4192 -16.4192 -12.1964 -12.1964 -11.4762 -11.4760 -11.4090 -11.4088 -5.1878 -5.1828 -4.5665 -4.5561 -3.7621 -3.7598 -3.7112 -3.7047 -1.1237 -1.1213 -0.8612 -0.8597 -0.3316 -0.3282 0.2244 0.2313 0.3517 0.3540 0.9942 0.9992 1.0556 1.0601 1.1457 1.1536 2.4577 2.4712 6.8658 6.8710 7.9644 7.9772 8.1726 8.1847 8.6247 8.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1974 0.3962 ( 13154 PWs) bands (ev): -16.4167 -16.4167 -12.1383 -12.1381 -11.4955 -11.4952 -11.4449 -11.4446 -5.2076 -5.2057 -4.7980 -4.7957 -3.7931 -3.7911 -3.7433 -3.7423 -0.9817 -0.9791 -0.4707 -0.4683 -0.3527 -0.3439 0.1536 0.1745 0.2596 0.2649 1.0326 1.0395 1.0841 1.0883 1.2674 1.2746 2.9184 2.9295 6.6027 6.6270 6.7243 6.7477 7.8768 7.8795 8.9924 8.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1974-0.4039 ( 13156 PWs) bands (ev): -16.4167 -16.4167 -12.1359 -12.1353 -11.4982 -11.4972 -11.4471 -11.4461 -5.2054 -5.1989 -4.7949 -4.7812 -3.7967 -3.7813 -3.7475 -3.7423 -1.0214 -1.0156 -0.5838 -0.5543 -0.1679 -0.1297 0.1044 0.1391 0.2514 0.2940 0.9518 0.9692 1.0625 1.0842 1.2404 1.2579 2.9544 3.0061 6.5512 6.6459 6.7434 6.8165 7.9076 7.9127 9.1359 9.1586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1974-0.2039 ( 13154 PWs) bands (ev): -16.4191 -16.4191 -12.1933 -12.1926 -11.4773 -11.4764 -11.4149 -11.4136 -5.1813 -5.1777 -4.5454 -4.5343 -3.7642 -3.7512 -3.7177 -3.7055 -1.2449 -1.2414 -0.8392 -0.8268 -0.1323 -0.1138 0.1030 0.1378 0.3702 0.4184 0.8441 0.8682 1.0301 1.0537 1.1073 1.1353 2.5247 2.5793 6.8652 6.8853 8.0197 8.0973 8.1830 8.2415 8.7295 8.7356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3974-0.0051 ( 13143 PWs) bands (ev): -16.4180 -16.4180 -12.1664 -12.1661 -11.4979 -11.4977 -11.4237 -11.4232 -5.1821 -5.1816 -4.6095 -4.6088 -3.7587 -3.7573 -3.6989 -3.6951 -1.3624 -1.3612 -0.4898 -0.4836 -0.3863 -0.3818 0.2100 0.2121 0.3327 0.3497 0.8757 0.8866 0.9359 0.9504 1.2605 1.2609 2.7993 2.8169 6.7532 6.7831 6.8612 6.8886 8.8581 8.8724 9.0150 9.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3974 0.1949 ( 13154 PWs) bands (ev): -16.4167 -16.4167 -12.1383 -12.1381 -11.4955 -11.4952 -11.4449 -11.4446 -5.2076 -5.2057 -4.7980 -4.7957 -3.7931 -3.7911 -3.7433 -3.7423 -0.9817 -0.9791 -0.4707 -0.4683 -0.3527 -0.3439 0.1536 0.1745 0.2596 0.2649 1.0326 1.0395 1.0841 1.0883 1.2674 1.2746 2.9184 2.9295 6.6027 6.6270 6.7243 6.7477 7.8768 7.8795 8.9924 8.9996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3974 0.3949 ( 13109 PWs) bands (ev): -16.4146 -16.4146 -12.0836 -12.0836 -11.4948 -11.4918 -11.4903 -11.4873 -5.2401 -5.2393 -5.0386 -5.0385 -3.8418 -3.8397 -3.8175 -3.8168 -0.4515 -0.4465 -0.4358 -0.4323 -0.2650 -0.2648 0.1142 0.1300 0.1775 0.1968 1.1757 1.1758 1.2336 1.2376 1.3143 1.3150 3.3376 3.3383 6.3170 6.3539 6.4179 6.4552 6.7206 6.7210 8.9233 8.9233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3974-0.4051 ( 13129 PWs) bands (ev): -16.4146 -16.4146 -12.0812 -12.0805 -11.4963 -11.4949 -11.4910 -11.4901 -5.2353 -5.2289 -5.0402 -5.0335 -3.8387 -3.8377 -3.8196 -3.8173 -0.5670 -0.5360 -0.4464 -0.4387 -0.1389 -0.1172 0.1097 0.1170 0.1794 0.1858 1.1274 1.1332 1.2093 1.2249 1.2915 1.3212 3.3612 3.4136 6.2840 6.3839 6.4128 6.4359 6.7533 6.7982 8.9773 8.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3974-0.2051 ( 13125 PWs) bands (ev): -16.4167 -16.4167 -12.1350 -12.1342 -11.4953 -11.4953 -11.4511 -11.4501 -5.2010 -5.1976 -4.7874 -4.7845 -3.7921 -3.7905 -3.7444 -3.7400 -1.0621 -1.0538 -0.4785 -0.4682 -0.2555 -0.2350 0.1455 0.1779 0.2492 0.2734 0.9445 0.9588 1.0632 1.0689 1.2597 1.2726 2.9597 3.0091 6.6158 6.6428 6.7473 6.7710 7.9306 7.9401 8.9941 8.9967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4026 0.0000 ( 13166 PWs) bands (ev): -16.4179 -16.4179 -12.1659 -12.1656 -11.5001 -11.4992 -11.4230 -11.4220 -5.1836 -5.1795 -4.6137 -4.5968 -3.7700 -3.7431 -3.7030 -3.6938 -1.3624 -1.3603 -0.6229 -0.5952 -0.2250 -0.1736 0.1382 0.1573 0.3624 0.3856 0.8264 0.8590 0.9319 0.9581 1.2256 1.2301 2.8137 2.8560 6.6791 6.7582 6.9011 6.9578 8.8906 8.8994 9.0454 9.0508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4026 0.2000 ( 13156 PWs) bands (ev): -16.4167 -16.4167 -12.1359 -12.1353 -11.4983 -11.4971 -11.4472 -11.4460 -5.2054 -5.1988 -4.7949 -4.7812 -3.7963 -3.7819 -3.7478 -3.7417 -1.0216 -1.0156 -0.5832 -0.5538 -0.1665 -0.1269 0.0945 0.1285 0.2603 0.3026 0.9485 0.9654 1.0639 1.0857 1.2415 1.2587 2.9546 3.0059 6.5514 6.6481 6.7405 6.8158 7.9068 7.9146 9.1363 9.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4026 0.4000 ( 13129 PWs) bands (ev): -16.4146 -16.4146 -12.0812 -12.0805 -11.4963 -11.4949 -11.4910 -11.4901 -5.2353 -5.2289 -5.0402 -5.0335 -3.8387 -3.8377 -3.8196 -3.8173 -0.5670 -0.5360 -0.4464 -0.4387 -0.1389 -0.1172 0.1097 0.1170 0.1794 0.1858 1.1274 1.1332 1.2093 1.2249 1.2915 1.3212 3.3612 3.4136 6.2840 6.3839 6.4128 6.4359 6.7533 6.7982 8.9772 8.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4026-0.4000 ( 13129 PWs) bands (ev): -16.4146 -16.4146 -12.0812 -12.0805 -11.4963 -11.4949 -11.4910 -11.4901 -5.2353 -5.2289 -5.0402 -5.0335 -3.8387 -3.8377 -3.8196 -3.8173 -0.5670 -0.5360 -0.4464 -0.4387 -0.1389 -0.1172 0.1097 0.1170 0.1794 0.1858 1.1274 1.1332 1.2093 1.2249 1.2915 1.3212 3.3612 3.4136 6.2840 6.3839 6.4128 6.4359 6.7533 6.7982 8.9773 8.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4026-0.2000 ( 13156 PWs) bands (ev): -16.4167 -16.4167 -12.1359 -12.1353 -11.4982 -11.4972 -11.4471 -11.4461 -5.2054 -5.1989 -4.7949 -4.7812 -3.7967 -3.7813 -3.7475 -3.7423 -1.0214 -1.0156 -0.5838 -0.5543 -0.1679 -0.1297 0.1044 0.1391 0.2514 0.2940 0.9518 0.9692 1.0625 1.0842 1.2404 1.2579 2.9544 3.0061 6.5512 6.6459 6.7434 6.8165 7.9076 7.9127 9.1360 9.1586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2026-0.0013 ( 13157 PWs) bands (ev): -16.4207 -16.4207 -12.2259 -12.2255 -11.4760 -11.4752 -11.3849 -11.3841 -5.1710 -5.1669 -4.3650 -4.3526 -3.7446 -3.7156 -3.7022 -3.6962 -1.4321 -1.4315 -1.0026 -0.9975 -0.1404 -0.1343 0.2001 0.2302 0.4747 0.5036 0.7743 0.8145 0.9448 0.9680 1.0547 1.0655 2.3559 2.4056 7.0014 7.0222 8.2256 8.2475 8.6781 8.6952 8.7537 8.7765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2026 0.1987 ( 13154 PWs) bands (ev): -16.4191 -16.4191 -12.1933 -12.1926 -11.4773 -11.4763 -11.4150 -11.4136 -5.1810 -5.1779 -4.5455 -4.5342 -3.7628 -3.7528 -3.7178 -3.7052 -1.2449 -1.2413 -0.8388 -0.8266 -0.1331 -0.1152 0.1027 0.1367 0.3728 0.4214 0.8425 0.8665 1.0302 1.0526 1.1086 1.1358 2.5248 2.5793 6.8629 6.8843 8.0209 8.0984 8.1889 8.2468 8.7270 8.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2026 0.3987 ( 13125 PWs) bands (ev): -16.4167 -16.4167 -12.1350 -12.1342 -11.4953 -11.4953 -11.4511 -11.4501 -5.2010 -5.1976 -4.7874 -4.7845 -3.7921 -3.7905 -3.7444 -3.7400 -1.0621 -1.0538 -0.4785 -0.4682 -0.2555 -0.2350 0.1455 0.1779 0.2492 0.2734 0.9445 0.9588 1.0632 1.0689 1.2597 1.2726 2.9597 3.0091 6.6158 6.6428 6.7473 6.7710 7.9306 7.9401 8.9941 8.9967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2026-0.4013 ( 13156 PWs) bands (ev): -16.4167 -16.4167 -12.1359 -12.1353 -11.4983 -11.4971 -11.4472 -11.4460 -5.2054 -5.1988 -4.7949 -4.7812 -3.7963 -3.7819 -3.7478 -3.7417 -1.0216 -1.0156 -0.5832 -0.5538 -0.1665 -0.1269 0.0945 0.1285 0.2603 0.3026 0.9485 0.9654 1.0639 1.0857 1.2415 1.2587 2.9546 3.0059 6.5514 6.6481 6.7405 6.8158 7.9068 7.9146 9.1364 9.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2026-0.2013 ( 13157 PWs) bands (ev): -16.4191 -16.4191 -12.1946 -12.1941 -11.4800 -11.4792 -11.4092 -11.4091 -5.1830 -5.1826 -4.5522 -4.5410 -3.7560 -3.7556 -3.7222 -3.7045 -1.1276 -1.1235 -0.9635 -0.9629 -0.1357 -0.1336 0.2239 0.2365 0.3238 0.3462 0.8345 0.8558 1.0340 1.0367 1.1298 1.1432 2.5114 2.5668 6.8643 6.8907 7.9918 8.0065 8.1623 8.1791 8.8426 8.8630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.9810 ev ! total energy = -155.52078727 Ry Harris-Foulkes estimate = -155.52078727 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.66753639 Ry hartree contribution = 26.31335237 Ry xc contribution = -45.47116247 Ry ewald contribution = -109.69544078 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsGeCl3.save init_run : 4.43s CPU 4.73s WALL ( 1 calls) electrons : 146.09s CPU 148.04s WALL ( 1 calls) Called by init_run: wfcinit : 3.61s CPU 3.73s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 127.46s CPU 129.03s WALL ( 9 calls) sum_band : 16.15s CPU 16.35s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.04s WALL ( 9 calls) newd : 2.49s CPU 2.53s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.70s WALL ( 1197 calls) cegterg : 112.94s CPU 114.38s WALL ( 567 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.16s WALL ( 567 calls) addusdens : 0.50s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 68.13s CPU 69.20s WALL ( 2855 calls) s_psi : 8.45s CPU 8.48s WALL ( 2855 calls) g_psi : 0.22s CPU 0.22s WALL ( 2225 calls) cdiaghg : 21.77s CPU 22.01s WALL ( 2729 calls) cegterg:over : 5.72s CPU 5.82s WALL ( 2225 calls) cegterg:upda : 5.44s CPU 5.53s WALL ( 2225 calls) cegterg:last : 1.74s CPU 1.72s WALL ( 567 calls) cdiaghg:chol : 1.11s CPU 1.10s WALL ( 2729 calls) cdiaghg:inve : 0.52s CPU 0.51s WALL ( 2729 calls) cdiaghg:para : 1.44s CPU 1.43s WALL ( 5458 calls) Called by h_psi: h_psi:vloc : 49.95s CPU 50.70s WALL ( 2855 calls) h_psi:vnl : 17.96s CPU 18.25s WALL ( 2855 calls) add_vuspsi : 9.09s CPU 9.15s WALL ( 2855 calls) General routines calbec : 11.57s CPU 11.90s WALL ( 3422 calls) fft : 0.09s CPU 0.10s WALL ( 173 calls) fftw : 56.18s CPU 57.05s WALL ( 323888 calls) Parallel routines fft_scatter : 26.24s CPU 26.49s WALL ( 324061 calls) PWSCF : 2m41.97s CPU 2m51.21s WALL This run was terminated on: 11:51: 5 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=