Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:24:40 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 1274 1274 183 Max 36 36 10 1280 1280 190 Sum 2571 2571 709 91915 91915 13523 bravais-lattice index = 14 lattice parameter (alat) = 10.3349 a.u. unit-cell volume = 952.0475 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 10.334911 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.331009 celldm(5)= 0.331009 celldm(6)= 0.331009 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.331009 0.943628 0.000000 ) a(3) = ( 0.331009 0.234671 0.913982 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.350783 -0.272095 ) b(2) = ( 0.000000 1.059740 -0.272095 ) b(3) = ( 0.000000 0.000000 1.094114 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Cl 7.00 35.45300 Cl( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 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= 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 0.2188227), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4376454), wk = 0.0160000 k( 4) = ( 0.0000000 0.2119480 -0.0544190), wk = 0.0160000 k( 5) = ( 0.0000000 0.2119480 0.1644037), wk = 0.0160000 k( 6) = ( 0.0000000 0.2119480 0.3832264), wk = 0.0160000 k( 7) = ( 0.0000000 0.2119480 -0.4920644), wk = 0.0160000 k( 8) = ( 0.0000000 0.2119480 -0.2732417), wk = 0.0160000 k( 9) = ( 0.0000000 0.4238960 -0.1088380), wk = 0.0160000 k( 10) = ( 0.0000000 0.4238960 0.1099847), wk = 0.0160000 k( 11) = ( 0.0000000 0.4238960 0.3288074), wk = 0.0160000 k( 12) = ( 0.0000000 0.4238960 -0.5464835), wk = 0.0160000 k( 13) = ( 0.0000000 0.4238960 -0.3276607), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0701566 -0.0544190), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0701566 0.1644037), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0701566 0.3832264), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0701566 -0.4920644), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0701566 -0.2732417), wk = 0.0160000 k( 19) = ( 0.2000000 0.1417914 -0.1088380), wk = 0.0160000 k( 20) = ( 0.2000000 0.1417914 0.1099847), wk = 0.0160000 k( 21) = ( 0.2000000 0.1417914 0.3288074), wk = 0.0160000 k( 22) = ( 0.2000000 0.1417914 -0.5464835), wk = 0.0160000 k( 23) = ( 0.2000000 0.1417914 -0.3276607), wk = 0.0160000 k( 24) = ( 0.2000000 0.3537394 -0.1632571), wk = 0.0160000 k( 25) = ( 0.2000000 0.3537394 0.0555656), wk = 0.0160000 k( 26) = ( 0.2000000 0.3537394 0.2743883), wk = 0.0160000 k( 27) = ( 0.2000000 0.3537394 -0.6009025), wk = 0.0160000 k( 28) = ( 0.2000000 0.3537394 -0.3820798), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4940526 0.0544190), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4940526 0.2732417), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4940526 0.4920644), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4940526 -0.3832264), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4940526 -0.1644037), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2821046 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2821046 0.2188227), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2821046 0.4376454), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2821046 -0.4376454), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2821046 -0.2188227), wk = 0.0160000 k( 39) = ( 0.4000000 -0.1403132 -0.1088380), wk = 0.0160000 k( 40) = ( 0.4000000 -0.1403132 0.1099847), wk = 0.0160000 k( 41) = ( 0.4000000 -0.1403132 0.3288074), wk = 0.0160000 k( 42) = ( 0.4000000 -0.1403132 -0.5464835), wk = 0.0160000 k( 43) = ( 0.4000000 -0.1403132 -0.3276607), wk = 0.0160000 k( 44) = ( 0.4000000 0.0716348 -0.1632571), wk = 0.0160000 k( 45) = ( 0.4000000 0.0716348 0.0555656), wk = 0.0160000 k( 46) = ( 0.4000000 0.0716348 0.2743883), wk = 0.0160000 k( 47) = ( 0.4000000 0.0716348 -0.6009025), wk = 0.0160000 k( 48) = ( 0.4000000 0.0716348 -0.3820798), wk = 0.0160000 k( 49) = ( 0.4000000 0.2835828 -0.2176761), wk = 0.0160000 k( 50) = ( 0.4000000 0.2835828 0.0011466), wk = 0.0160000 k( 51) = ( 0.4000000 0.2835828 0.2199693), wk = 0.0160000 k( 52) = ( 0.4000000 0.2835828 -0.6553215), wk = 0.0160000 k( 53) = ( 0.4000000 0.2835828 -0.4364988), wk = 0.0160000 k( 54) = ( 0.4000000 -0.5642091 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.5642091 0.2188227), wk = 0.0160000 k( 56) = ( 0.4000000 -0.5642091 0.4376454), wk = 0.0160000 k( 57) = ( 0.4000000 -0.5642091 -0.4376454), wk = 0.0160000 k( 58) = ( 0.4000000 -0.5642091 -0.2188227), wk = 0.0160000 k( 59) = ( 0.4000000 -0.3522612 -0.0544190), wk = 0.0160000 k( 60) = ( 0.4000000 -0.3522612 0.1644037), wk = 0.0160000 k( 61) = ( 0.4000000 -0.3522612 0.3832264), wk = 0.0160000 k( 62) = ( 0.4000000 -0.3522612 -0.4920644), wk = 0.0160000 k( 63) = ( 0.4000000 -0.3522612 -0.2732417), 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: 91915 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 328, 38) NL pseudopotentials 0.41 Mb ( 164, 164) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1280) G-vector shells 0.01 Mb ( 1152) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 328, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.19 Mb ( 164, 2, 38) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 29.96172, renormalised to 30.00000 Starting wfc are 34 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.2 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 4.0 total cpu time spent up to now is 38.4 secs total energy = -142.29988669 Ry Harris-Foulkes estimate = -142.42383812 Ry estimated scf accuracy < 0.17710644 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 3.9 total cpu time spent up to now is 56.5 secs total energy = -142.33880933 Ry Harris-Foulkes estimate = -142.38471892 Ry estimated scf accuracy < 0.08035117 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.6 total cpu time spent up to now is 70.2 secs total energy = -142.35970568 Ry Harris-Foulkes estimate = -142.36092502 Ry estimated scf accuracy < 0.00284217 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-06, avg # of iterations = 5.6 total cpu time spent up to now is 87.7 secs total energy = -142.36041281 Ry Harris-Foulkes estimate = -142.36039361 Ry estimated scf accuracy < 0.00007669 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 3.2 total cpu time spent up to now is 103.4 secs total energy = -142.36043408 Ry Harris-Foulkes estimate = -142.36043201 Ry estimated scf accuracy < 0.00000328 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.6 total cpu time spent up to now is 119.9 secs total energy = -142.36043559 Ry Harris-Foulkes estimate = -142.36043548 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 3.7 total cpu time spent up to now is 139.0 secs total energy = -142.36043568 Ry Harris-Foulkes estimate = -142.36043568 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-11, avg # of iterations = 3.0 total cpu time spent up to now is 154.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11427 PWs) bands (ev): -15.6183 -15.6183 -11.3749 -11.3749 -10.7336 -10.7336 -7.9437 -7.9437 -4.3787 -4.3787 -2.9604 -2.9604 -2.9402 -2.9402 -1.4598 -1.4598 0.7054 0.7054 0.7800 0.7800 0.9793 0.9793 1.2142 1.2142 1.6119 1.6119 2.0739 2.0739 2.4619 2.4619 5.9533 5.9533 8.2075 8.2075 8.4600 8.4600 8.4742 8.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2188 ( 11513 PWs) bands (ev): -15.6139 -15.6139 -11.3522 -11.3522 -10.7580 -10.7580 -7.9806 -7.9806 -4.3783 -4.3783 -2.9591 -2.9591 -2.9463 -2.9463 -1.4769 -1.4769 0.6050 0.6050 0.8212 0.8212 1.0886 1.0886 1.3001 1.3001 1.5110 1.5110 2.0602 2.0602 2.6030 2.6030 5.8077 5.8077 8.7997 8.7997 8.8659 8.8659 8.8708 8.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4376 ( 11510 PWs) bands (ev): -15.6069 -15.6069 -11.3090 -11.3090 -10.8044 -10.8044 -8.0396 -8.0396 -4.3751 -4.3751 -2.9721 -2.9721 -2.9248 -2.9248 -1.5084 -1.5084 0.2851 0.2851 0.9729 0.9729 1.3378 1.3378 1.3655 1.3655 1.4910 1.4910 1.9366 1.9366 2.9373 2.9373 5.6126 5.6126 9.6809 9.6809 9.8259 9.8259 9.8786 9.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2119-0.0544 ( 11513 PWs) bands (ev): -15.6139 -15.6139 -11.3522 -11.3522 -10.7580 -10.7580 -7.9806 -7.9806 -4.3783 -4.3783 -2.9591 -2.9591 -2.9463 -2.9463 -1.4769 -1.4769 0.6050 0.6050 0.8212 0.8212 1.0886 1.0886 1.3001 1.3001 1.5110 1.5110 2.0602 2.0602 2.6030 2.6030 5.8077 5.8077 8.7997 8.7997 8.8659 8.8659 8.8708 8.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2119 0.1644 ( 11497 PWs) bands (ev): -15.6117 -15.6117 -11.3283 -11.3283 -10.7725 -10.7725 -8.0167 -8.0167 -4.3891 -4.3891 -2.9997 -2.9997 -2.9382 -2.9382 -1.4935 -1.4935 0.4695 0.4695 0.8485 0.8485 1.1607 1.1607 1.3632 1.3632 1.6449 1.6449 2.1200 2.1200 2.6786 2.6786 5.5943 5.5943 8.8020 8.8021 8.8360 8.8360 9.3521 9.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2119 0.3832 ( 11509 PWs) bands (ev): -15.6054 -15.6054 -11.2769 -11.2769 -10.8227 -10.8227 -8.0769 -8.0769 -4.3952 -4.3952 -3.0255 -3.0255 -2.9503 -2.9503 -1.4363 -1.4363 0.2799 0.2799 0.9309 0.9309 1.1954 1.1954 1.4143 1.4143 1.6745 1.6745 2.1181 2.1181 2.9817 2.9817 5.5591 5.5591 9.2200 9.2200 9.4976 9.4976 9.6416 9.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2119-0.4921 ( 11502 PWs) bands (ev): -15.6038 -15.6038 -11.2699 -11.2699 -10.8386 -10.8386 -8.0786 -8.0786 -4.3866 -4.3866 -3.0120 -3.0120 -2.9461 -2.9461 -1.3806 -1.3806 0.1396 0.1396 0.9729 0.9729 1.2161 1.2161 1.3397 1.3397 1.6779 1.6779 2.1580 2.1580 2.9915 2.9915 5.7235 5.7235 9.3131 9.3131 9.5241 9.5241 9.7278 9.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2119-0.2732 ( 11509 PWs) bands (ev): -15.6091 -15.6091 -11.3216 -11.3216 -10.7931 -10.7931 -8.0194 -8.0194 -4.3784 -4.3784 -2.9903 -2.9903 -2.9340 -2.9340 -1.3975 -1.3975 0.3855 0.3855 0.9360 0.9360 1.0594 1.0594 1.2766 1.2766 1.5578 1.5578 2.1742 2.1742 2.7013 2.7013 5.8705 5.8705 8.8916 8.8917 9.4858 9.4858 9.5306 9.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4239-0.1088 ( 11510 PWs) bands (ev): -15.6069 -15.6069 -11.3090 -11.3090 -10.8044 -10.8044 -8.0396 -8.0396 -4.3751 -4.3751 -2.9721 -2.9721 -2.9248 -2.9248 -1.5084 -1.5084 0.2851 0.2851 0.9729 0.9729 1.3378 1.3378 1.3655 1.3655 1.4910 1.4910 1.9366 1.9366 2.9373 2.9373 5.6126 5.6126 9.6809 9.6809 9.8259 9.8259 9.8786 9.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4239 0.1100 ( 11509 PWs) bands (ev): -15.6054 -15.6054 -11.2769 -11.2769 -10.8227 -10.8227 -8.0769 -8.0769 -4.3952 -4.3952 -3.0255 -3.0255 -2.9503 -2.9503 -1.4363 -1.4363 0.2799 0.2799 0.9309 0.9309 1.1954 1.1954 1.4143 1.4143 1.6745 1.6745 2.1181 2.1181 2.9817 2.9817 5.5591 5.5591 9.2200 9.2200 9.4975 9.4975 9.6416 9.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4239 0.3288 ( 11509 PWs) bands (ev): -15.6014 -15.6014 -11.2083 -11.2083 -10.8773 -10.8773 -8.1380 -8.1380 -4.4230 -4.4230 -3.1176 -3.1176 -2.9650 -2.9650 -1.2802 -1.2802 0.2907 0.2907 0.9832 0.9832 1.0391 1.0391 1.3888 1.3888 1.7053 1.7053 2.3292 2.3292 3.1767 3.1767 5.6767 5.6767 8.7779 8.7779 9.0971 9.0971 9.6348 9.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4239-0.5465 ( 11527 PWs) bands (ev): -15.6004 -15.6004 -11.2001 -11.2001 -10.8912 -10.8912 -8.1390 -8.1390 -4.4157 -4.4157 -3.0968 -3.0968 -2.9723 -2.9723 -1.2452 -1.2452 0.1413 0.1413 1.0100 1.0100 1.1226 1.1226 1.3148 1.3148 1.7417 1.7417 2.3573 2.3573 3.1752 3.1752 5.7814 5.7814 8.8665 8.8666 8.9322 8.9322 9.8472 9.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4239-0.3277 ( 11502 PWs) bands (ev): -15.6038 -15.6038 -11.2699 -11.2699 -10.8386 -10.8386 -8.0786 -8.0786 -4.3866 -4.3866 -3.0120 -3.0120 -2.9461 -2.9461 -1.3806 -1.3806 0.1396 0.1396 0.9729 0.9729 1.2161 1.2161 1.3397 1.3397 1.6779 1.6779 2.1580 2.1580 2.9915 2.9915 5.7235 5.7235 9.3131 9.3131 9.5241 9.5241 9.7278 9.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0702-0.0544 ( 11513 PWs) bands (ev): -15.6139 -15.6139 -11.3522 -11.3522 -10.7580 -10.7580 -7.9806 -7.9806 -4.3783 -4.3783 -2.9591 -2.9591 -2.9463 -2.9463 -1.4769 -1.4769 0.6050 0.6050 0.8212 0.8212 1.0886 1.0886 1.3001 1.3001 1.5110 1.5110 2.0602 2.0602 2.6030 2.6030 5.8077 5.8077 8.7997 8.7997 8.8659 8.8659 8.8708 8.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0702 0.1644 ( 11497 PWs) bands (ev): -15.6117 -15.6117 -11.3283 -11.3283 -10.7725 -10.7725 -8.0167 -8.0167 -4.3891 -4.3891 -2.9997 -2.9997 -2.9382 -2.9382 -1.4935 -1.4935 0.4695 0.4695 0.8485 0.8485 1.1607 1.1607 1.3632 1.3632 1.6449 1.6449 2.1200 2.1200 2.6786 2.6786 5.5943 5.5943 8.8020 8.8021 8.8360 8.8360 9.3521 9.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0702 0.3832 ( 11509 PWs) bands (ev): -15.6054 -15.6054 -11.2769 -11.2769 -10.8227 -10.8227 -8.0769 -8.0769 -4.3952 -4.3952 -3.0255 -3.0255 -2.9503 -2.9503 -1.4363 -1.4363 0.2799 0.2799 0.9309 0.9309 1.1954 1.1954 1.4143 1.4143 1.6745 1.6745 2.1181 2.1181 2.9817 2.9817 5.5591 5.5591 9.2200 9.2200 9.4975 9.4976 9.6416 9.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0702-0.4921 ( 11502 PWs) bands (ev): -15.6038 -15.6038 -11.2699 -11.2699 -10.8386 -10.8386 -8.0786 -8.0786 -4.3866 -4.3866 -3.0120 -3.0120 -2.9461 -2.9461 -1.3806 -1.3806 0.1396 0.1396 0.9729 0.9729 1.2161 1.2161 1.3397 1.3397 1.6779 1.6779 2.1580 2.1580 2.9915 2.9915 5.7235 5.7235 9.3131 9.3131 9.5241 9.5241 9.7278 9.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0702-0.2732 ( 11509 PWs) bands (ev): -15.6091 -15.6091 -11.3216 -11.3216 -10.7931 -10.7931 -8.0194 -8.0194 -4.3784 -4.3784 -2.9903 -2.9903 -2.9340 -2.9340 -1.3975 -1.3975 0.3855 0.3855 0.9360 0.9360 1.0594 1.0594 1.2766 1.2766 1.5578 1.5578 2.1742 2.1742 2.7013 2.7013 5.8705 5.8705 8.8916 8.8917 9.4858 9.4858 9.5304 9.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1418-0.1088 ( 11497 PWs) bands (ev): -15.6117 -15.6117 -11.3283 -11.3283 -10.7725 -10.7725 -8.0167 -8.0167 -4.3891 -4.3891 -2.9997 -2.9997 -2.9382 -2.9382 -1.4935 -1.4935 0.4695 0.4695 0.8485 0.8485 1.1607 1.1607 1.3632 1.3632 1.6449 1.6449 2.1200 2.1200 2.6786 2.6786 5.5943 5.5943 8.8020 8.8021 8.8360 8.8360 9.3521 9.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1418 0.1100 ( 11512 PWs) bands (ev): -15.6113 -15.6113 -11.3069 -11.3069 -10.7762 -10.7762 -8.0489 -8.0489 -4.4056 -4.4056 -3.0142 -3.0142 -2.9811 -2.9811 -1.4165 -1.4165 0.3135 0.3135 0.5076 0.5076 1.3886 1.3886 1.6027 1.6027 1.7576 1.7576 2.2017 2.2017 2.6903 2.6903 5.4455 5.4455 8.6983 8.6983 9.1178 9.1178 9.1680 9.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1418 0.3288 ( 11495 PWs) bands (ev): -15.6056 -15.6056 -11.2533 -11.2533 -10.8247 -10.8247 -8.1112 -8.1112 -4.4142 -4.4142 -3.0604 -3.0604 -2.9850 -2.9850 -1.2955 -1.2955 0.2558 0.2558 0.4909 0.4909 1.3707 1.3707 1.5582 1.5582 1.6862 1.6862 2.2562 2.2562 2.9840 2.9840 5.5863 5.5863 9.1445 9.1445 9.6834 9.6835 9.7864 9.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1418-0.5465 ( 11497 PWs) bands (ev): -15.6025 -15.6025 -11.2391 -11.2391 -10.8539 -10.8539 -8.1182 -8.1182 -4.4001 -4.4001 -3.0513 -3.0513 -2.9595 -2.9595 -1.2852 -1.2852 0.2635 0.2635 0.5682 0.5682 1.2753 1.2753 1.4958 1.4958 1.5970 1.5970 2.3179 2.3179 3.0384 3.0384 5.7767 5.7767 9.5664 9.5664 9.8313 9.8313 9.9265 9.9266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1418-0.3277 ( 11493 PWs) bands (ev): -15.6063 -15.6063 -11.2916 -11.2916 -10.8154 -10.8154 -8.0602 -8.0602 -4.3852 -4.3852 -3.0222 -3.0222 -2.9232 -2.9232 -1.4076 -1.4076 0.4681 0.4681 0.6487 0.6487 1.2005 1.2005 1.3851 1.3851 1.5754 1.5754 2.3064 2.3064 2.7728 2.7728 5.7643 5.7643 9.2340 9.2340 9.2914 9.2914 9.4820 9.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537-0.1633 ( 11509 PWs) bands (ev): -15.6054 -15.6054 -11.2769 -11.2769 -10.8227 -10.8227 -8.0769 -8.0769 -4.3952 -4.3952 -3.0255 -3.0255 -2.9503 -2.9503 -1.4363 -1.4363 0.2799 0.2799 0.9309 0.9309 1.1954 1.1954 1.4143 1.4143 1.6745 1.6745 2.1181 2.1181 2.9817 2.9817 5.5591 5.5591 9.2200 9.2200 9.4975 9.4976 9.6416 9.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537 0.0556 ( 11495 PWs) bands (ev): -15.6056 -15.6056 -11.2533 -11.2533 -10.8247 -10.8247 -8.1112 -8.1112 -4.4142 -4.4142 -3.0604 -3.0604 -2.9850 -2.9850 -1.2955 -1.2955 0.2558 0.2558 0.4909 0.4909 1.3707 1.3707 1.5582 1.5582 1.6862 1.6862 2.2562 2.2562 2.9840 2.9840 5.5863 5.5863 9.1445 9.1445 9.6834 9.6835 9.7864 9.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537 0.2744 ( 11492 PWs) bands (ev): -15.6021 -15.6021 -11.1882 -11.1882 -10.8716 -10.8716 -8.1796 -8.1796 -4.4256 -4.4256 -3.0964 -3.0964 -2.9952 -2.9952 -1.1990 -1.1990 0.1446 0.1446 0.4511 0.4511 1.3531 1.3531 1.5202 1.5202 1.7457 1.7457 2.4713 2.4713 3.1465 3.1465 5.7016 5.7016 9.1635 9.1635 9.7387 9.7388 9.8926 9.8926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537-0.6009 ( 11495 PWs) bands (ev): -15.5997 -15.5997 -11.1693 -11.1693 -10.9011 -10.9011 -8.1882 -8.1882 -4.4122 -4.4122 -3.0662 -3.0662 -2.9894 -2.9894 -1.2764 -1.2764 0.1523 0.1523 0.6042 0.6042 1.3388 1.3388 1.4315 1.4315 1.7233 1.7233 2.5369 2.5369 3.1871 3.1871 5.7193 5.7193 9.1674 9.1674 9.5702 9.5702 9.8399 9.8400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3537-0.3821 ( 11514 PWs) bands (ev): -15.6018 -15.6018 -11.2324 -11.2324 -10.8629 -10.8629 -8.1253 -8.1253 -4.3918 -4.3918 -3.0243 -3.0243 -2.9484 -2.9484 -1.4281 -1.4281 0.1744 0.1744 0.8220 0.8220 1.2975 1.2975 1.4332 1.4332 1.7111 1.7111 2.3791 2.3791 3.0279 3.0279 5.6102 5.6102 9.1118 9.1118 9.2455 9.2455 9.7498 9.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4941 0.0544 ( 11502 PWs) bands (ev): -15.6038 -15.6038 -11.2699 -11.2699 -10.8386 -10.8386 -8.0786 -8.0786 -4.3866 -4.3866 -3.0120 -3.0120 -2.9461 -2.9461 -1.3806 -1.3806 0.1396 0.1396 0.9729 0.9729 1.2161 1.2161 1.3397 1.3397 1.6779 1.6779 2.1580 2.1580 2.9915 2.9915 5.7235 5.7235 9.3131 9.3131 9.5241 9.5241 9.7278 9.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4941 0.2732 ( 11497 PWs) bands (ev): -15.6025 -15.6025 -11.2391 -11.2391 -10.8539 -10.8539 -8.1182 -8.1182 -4.4001 -4.4001 -3.0513 -3.0513 -2.9595 -2.9595 -1.2852 -1.2852 0.2635 0.2635 0.5682 0.5682 1.2753 1.2753 1.4958 1.4958 1.5970 1.5970 2.3179 2.3179 3.0384 3.0384 5.7767 5.7767 9.5664 9.5664 9.8312 9.8312 9.9265 9.9266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4941 0.4921 ( 11495 PWs) bands (ev): -15.5997 -15.5997 -11.1693 -11.1693 -10.9011 -10.9011 -8.1882 -8.1882 -4.4122 -4.4122 -3.0662 -3.0662 -2.9894 -2.9894 -1.2764 -1.2764 0.1523 0.1523 0.6042 0.6042 1.3388 1.3388 1.4315 1.4315 1.7233 1.7233 2.5369 2.5369 3.1871 3.1871 5.7193 5.7193 9.1674 9.1674 9.5702 9.5702 9.8398 9.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4941-0.3832 ( 11506 PWs) bands (ev): -15.5992 -15.5992 -11.1649 -11.1649 -10.9066 -10.9066 -8.1926 -8.1926 -4.4098 -4.4098 -3.0723 -3.0723 -2.9664 -2.9664 -1.3568 -1.3568 0.2479 0.2479 0.5977 0.5977 1.3390 1.3390 1.4957 1.4957 1.6934 1.6934 2.5625 2.5625 3.1980 3.1980 5.6171 5.6171 9.0323 9.0323 9.1097 9.1097 9.9275 9.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4941-0.1644 ( 11514 PWs) bands (ev): -15.6018 -15.6018 -11.2324 -11.2324 -10.8629 -10.8629 -8.1253 -8.1253 -4.3918 -4.3918 -3.0243 -3.0243 -2.9484 -2.9484 -1.4281 -1.4281 0.1744 0.1744 0.8220 0.8220 1.2975 1.2975 1.4332 1.4332 1.7111 1.7111 2.3791 2.3791 3.0279 3.0279 5.6102 5.6102 9.1118 9.1118 9.2455 9.2455 9.7499 9.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2821-0.0000 ( 11509 PWs) bands (ev): -15.6091 -15.6091 -11.3216 -11.3216 -10.7931 -10.7931 -8.0194 -8.0194 -4.3784 -4.3784 -2.9903 -2.9903 -2.9340 -2.9340 -1.3975 -1.3975 0.3855 0.3855 0.9360 0.9360 1.0594 1.0594 1.2766 1.2766 1.5578 1.5578 2.1742 2.1742 2.7013 2.7013 5.8705 5.8705 8.8916 8.8916 9.4858 9.4858 9.5304 9.5304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2821 0.2188 ( 11493 PWs) bands (ev): -15.6063 -15.6063 -11.2916 -11.2916 -10.8154 -10.8154 -8.0602 -8.0602 -4.3852 -4.3852 -3.0222 -3.0222 -2.9232 -2.9232 -1.4076 -1.4076 0.4681 0.4681 0.6487 0.6487 1.2005 1.2005 1.3851 1.3851 1.5754 1.5754 2.3064 2.3064 2.7728 2.7728 5.7643 5.7643 9.2340 9.2340 9.2914 9.2914 9.4820 9.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2821 0.4376 ( 11514 PWs) bands (ev): -15.6018 -15.6018 -11.2324 -11.2324 -10.8629 -10.8629 -8.1253 -8.1253 -4.3918 -4.3918 -3.0243 -3.0243 -2.9484 -2.9484 -1.4281 -1.4281 0.1744 0.1744 0.8220 0.8220 1.2975 1.2975 1.4332 1.4332 1.7111 1.7111 2.3791 2.3791 3.0279 3.0279 5.6102 5.6102 9.1118 9.1118 9.2454 9.2455 9.7496 9.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2821-0.4376 ( 11514 PWs) bands (ev): -15.6018 -15.6018 -11.2324 -11.2324 -10.8629 -10.8629 -8.1253 -8.1253 -4.3918 -4.3918 -3.0243 -3.0243 -2.9484 -2.9484 -1.4281 -1.4281 0.1744 0.1744 0.8220 0.8220 1.2975 1.2975 1.4332 1.4332 1.7111 1.7111 2.3791 2.3791 3.0279 3.0279 5.6102 5.6102 9.1118 9.1118 9.2455 9.2455 9.7499 9.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2821-0.2188 ( 11493 PWs) bands (ev): -15.6063 -15.6063 -11.2916 -11.2916 -10.8154 -10.8154 -8.0602 -8.0602 -4.3852 -4.3852 -3.0222 -3.0222 -2.9232 -2.9232 -1.4076 -1.4076 0.4681 0.4681 0.6487 0.6487 1.2005 1.2005 1.3851 1.3851 1.5754 1.5754 2.3064 2.3064 2.7728 2.7728 5.7643 5.7643 9.2340 9.2340 9.2914 9.2915 9.4820 9.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1403-0.1088 ( 11510 PWs) bands (ev): -15.6069 -15.6069 -11.3090 -11.3090 -10.8044 -10.8044 -8.0396 -8.0396 -4.3751 -4.3751 -2.9721 -2.9721 -2.9248 -2.9248 -1.5084 -1.5084 0.2851 0.2851 0.9729 0.9729 1.3378 1.3378 1.3655 1.3655 1.4910 1.4910 1.9366 1.9366 2.9373 2.9373 5.6126 5.6126 9.6809 9.6809 9.8259 9.8259 9.8786 9.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1403 0.1100 ( 11509 PWs) bands (ev): -15.6054 -15.6054 -11.2769 -11.2769 -10.8227 -10.8227 -8.0769 -8.0769 -4.3952 -4.3952 -3.0255 -3.0255 -2.9503 -2.9503 -1.4363 -1.4363 0.2799 0.2799 0.9309 0.9309 1.1954 1.1954 1.4143 1.4143 1.6745 1.6745 2.1181 2.1181 2.9817 2.9817 5.5591 5.5591 9.2200 9.2200 9.4976 9.4976 9.6416 9.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1403 0.3288 ( 11509 PWs) bands (ev): -15.6014 -15.6014 -11.2083 -11.2083 -10.8773 -10.8773 -8.1380 -8.1380 -4.4230 -4.4230 -3.1176 -3.1176 -2.9650 -2.9650 -1.2802 -1.2802 0.2907 0.2907 0.9832 0.9832 1.0391 1.0391 1.3888 1.3888 1.7053 1.7053 2.3292 2.3292 3.1767 3.1767 5.6767 5.6767 8.7779 8.7779 9.0971 9.0971 9.6348 9.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1403-0.5465 ( 11527 PWs) bands (ev): -15.6004 -15.6004 -11.2001 -11.2001 -10.8912 -10.8912 -8.1390 -8.1390 -4.4157 -4.4157 -3.0968 -3.0968 -2.9723 -2.9723 -1.2452 -1.2452 0.1413 0.1413 1.0100 1.0100 1.1226 1.1226 1.3148 1.3148 1.7417 1.7417 2.3573 2.3573 3.1752 3.1752 5.7814 5.7814 8.8665 8.8665 8.9321 8.9322 9.8472 9.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1403-0.3277 ( 11502 PWs) bands (ev): -15.6038 -15.6038 -11.2699 -11.2699 -10.8386 -10.8386 -8.0786 -8.0786 -4.3866 -4.3866 -3.0120 -3.0120 -2.9461 -2.9461 -1.3806 -1.3806 0.1396 0.1396 0.9729 0.9729 1.2161 1.2161 1.3397 1.3397 1.6779 1.6779 2.1580 2.1580 2.9915 2.9915 5.7235 5.7235 9.3131 9.3131 9.5241 9.5241 9.7278 9.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0716-0.1633 ( 11509 PWs) bands (ev): -15.6054 -15.6054 -11.2769 -11.2769 -10.8227 -10.8227 -8.0769 -8.0769 -4.3952 -4.3952 -3.0255 -3.0255 -2.9503 -2.9503 -1.4363 -1.4363 0.2799 0.2799 0.9309 0.9309 1.1954 1.1954 1.4143 1.4143 1.6745 1.6745 2.1181 2.1181 2.9817 2.9817 5.5591 5.5591 9.2200 9.2200 9.4976 9.4976 9.6416 9.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0716 0.0556 ( 11495 PWs) bands (ev): -15.6056 -15.6056 -11.2533 -11.2533 -10.8247 -10.8247 -8.1112 -8.1112 -4.4142 -4.4142 -3.0604 -3.0604 -2.9850 -2.9850 -1.2955 -1.2955 0.2558 0.2558 0.4909 0.4909 1.3707 1.3707 1.5582 1.5582 1.6862 1.6862 2.2562 2.2562 2.9840 2.9840 5.5863 5.5863 9.1445 9.1445 9.6834 9.6835 9.7864 9.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0716 0.2744 ( 11492 PWs) bands (ev): -15.6021 -15.6021 -11.1882 -11.1882 -10.8716 -10.8716 -8.1796 -8.1796 -4.4256 -4.4256 -3.0964 -3.0964 -2.9952 -2.9952 -1.1990 -1.1990 0.1446 0.1446 0.4511 0.4511 1.3531 1.3531 1.5202 1.5202 1.7457 1.7457 2.4713 2.4713 3.1465 3.1465 5.7016 5.7016 9.1635 9.1635 9.7387 9.7388 9.8926 9.8926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0716-0.6009 ( 11495 PWs) bands (ev): -15.5997 -15.5997 -11.1693 -11.1693 -10.9011 -10.9011 -8.1882 -8.1882 -4.4122 -4.4122 -3.0662 -3.0662 -2.9894 -2.9894 -1.2764 -1.2764 0.1523 0.1523 0.6042 0.6042 1.3388 1.3388 1.4315 1.4315 1.7233 1.7233 2.5369 2.5369 3.1871 3.1871 5.7193 5.7193 9.1674 9.1674 9.5702 9.5702 9.8398 9.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0716-0.3821 ( 11514 PWs) bands (ev): -15.6018 -15.6018 -11.2324 -11.2324 -10.8629 -10.8629 -8.1253 -8.1253 -4.3918 -4.3918 -3.0243 -3.0243 -2.9484 -2.9484 -1.4281 -1.4281 0.1744 0.1744 0.8220 0.8220 1.2975 1.2975 1.4332 1.4332 1.7111 1.7111 2.3791 2.3791 3.0279 3.0279 5.6102 5.6102 9.1118 9.1118 9.2455 9.2455 9.7500 9.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.2177 ( 11509 PWs) bands (ev): -15.6014 -15.6014 -11.2083 -11.2083 -10.8773 -10.8773 -8.1380 -8.1380 -4.4230 -4.4230 -3.1176 -3.1176 -2.9650 -2.9650 -1.2802 -1.2802 0.2907 0.2907 0.9832 0.9832 1.0391 1.0391 1.3888 1.3888 1.7053 1.7053 2.3292 2.3292 3.1767 3.1767 5.6767 5.6767 8.7779 8.7779 9.0971 9.0971 9.6348 9.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836 0.0011 ( 11492 PWs) bands (ev): -15.6021 -15.6021 -11.1882 -11.1882 -10.8716 -10.8716 -8.1796 -8.1796 -4.4256 -4.4256 -3.0964 -3.0964 -2.9952 -2.9952 -1.1990 -1.1990 0.1446 0.1446 0.4511 0.4511 1.3531 1.3531 1.5202 1.5202 1.7457 1.7457 2.4713 2.4713 3.1465 3.1465 5.7016 5.7016 9.1635 9.1635 9.7387 9.7388 9.8926 9.8926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836 0.2200 ( 11494 PWs) bands (ev): -15.6003 -15.6003 -11.1256 -11.1256 -10.9039 -10.9039 -8.2581 -8.2581 -4.4169 -4.4169 -3.0421 -3.0421 -3.0099 -3.0099 -1.2142 -1.2142 -0.0386 -0.0386 0.1854 0.1854 1.4652 1.4652 1.6755 1.6755 1.8037 1.8037 2.7081 2.7081 3.2307 3.2307 5.6818 5.6818 9.4396 9.4396 10.2538 10.2541 10.3471 10.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.6553 ( 11477 PWs) bands (ev): -15.5985 -15.5985 -11.1046 -11.1046 -10.9319 -10.9319 -8.2661 -8.2661 -4.4082 -4.4082 -3.0288 -3.0288 -2.9980 -2.9980 -1.3107 -1.3107 0.0562 0.0562 0.2778 0.2778 1.5148 1.5148 1.5842 1.5842 1.7336 1.7336 2.7529 2.7529 3.2743 3.2743 5.6364 5.6364 9.6024 9.6024 10.0199 10.0200 10.2768 10.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2836-0.4365 ( 11506 PWs) bands (ev): -15.5992 -15.5992 -11.1649 -11.1649 -10.9066 -10.9066 -8.1926 -8.1926 -4.4098 -4.4098 -3.0723 -3.0723 -2.9664 -2.9664 -1.3568 -1.3568 0.2479 0.2479 0.5977 0.5977 1.3390 1.3390 1.4957 1.4957 1.6934 1.6934 2.5625 2.5625 3.1980 3.1980 5.6171 5.6171 9.0323 9.0323 9.1097 9.1097 9.9276 9.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5642-0.0000 ( 11527 PWs) bands (ev): -15.6004 -15.6004 -11.2001 -11.2001 -10.8912 -10.8912 -8.1390 -8.1390 -4.4157 -4.4157 -3.0968 -3.0968 -2.9723 -2.9723 -1.2452 -1.2452 0.1413 0.1413 1.0100 1.0100 1.1226 1.1226 1.3148 1.3148 1.7417 1.7417 2.3573 2.3573 3.1752 3.1752 5.7814 5.7814 8.8665 8.8665 8.9322 8.9322 9.8472 9.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5642 0.2188 ( 11495 PWs) bands (ev): -15.5997 -15.5997 -11.1693 -11.1693 -10.9011 -10.9011 -8.1882 -8.1882 -4.4122 -4.4122 -3.0662 -3.0662 -2.9894 -2.9894 -1.2764 -1.2764 0.1523 0.1523 0.6042 0.6042 1.3388 1.3388 1.4315 1.4315 1.7233 1.7233 2.5369 2.5369 3.1871 3.1871 5.7193 5.7193 9.1674 9.1674 9.5702 9.5702 9.8399 9.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5642 0.4376 ( 11477 PWs) bands (ev): -15.5985 -15.5985 -11.1046 -11.1046 -10.9319 -10.9319 -8.2661 -8.2661 -4.4082 -4.4082 -3.0288 -3.0288 -2.9980 -2.9980 -1.3107 -1.3107 0.0562 0.0562 0.2778 0.2778 1.5148 1.5148 1.5842 1.5842 1.7336 1.7336 2.7529 2.7529 3.2743 3.2743 5.6364 5.6364 9.6024 9.6024 10.0199 10.0200 10.2768 10.2768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5642-0.4376 ( 11477 PWs) bands (ev): -15.5985 -15.5985 -11.1046 -11.1046 -10.9319 -10.9319 -8.2661 -8.2661 -4.4082 -4.4082 -3.0288 -3.0288 -2.9980 -2.9980 -1.3107 -1.3107 0.0562 0.0562 0.2778 0.2778 1.5148 1.5148 1.5842 1.5842 1.7336 1.7336 2.7529 2.7529 3.2743 3.2743 5.6364 5.6364 9.6024 9.6024 10.0199 10.0199 10.2768 10.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5642-0.2188 ( 11495 PWs) bands (ev): -15.5997 -15.5997 -11.1693 -11.1693 -10.9011 -10.9011 -8.1882 -8.1882 -4.4122 -4.4122 -3.0662 -3.0662 -2.9894 -2.9894 -1.2764 -1.2764 0.1523 0.1523 0.6042 0.6042 1.3388 1.3388 1.4315 1.4315 1.7233 1.7233 2.5369 2.5369 3.1871 3.1871 5.7193 5.7193 9.1674 9.1674 9.5702 9.5702 9.8399 9.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3523-0.0544 ( 11502 PWs) bands (ev): -15.6038 -15.6038 -11.2699 -11.2699 -10.8386 -10.8386 -8.0786 -8.0786 -4.3866 -4.3866 -3.0120 -3.0120 -2.9461 -2.9461 -1.3806 -1.3806 0.1396 0.1396 0.9729 0.9729 1.2161 1.2161 1.3397 1.3397 1.6779 1.6779 2.1580 2.1580 2.9915 2.9915 5.7235 5.7235 9.3131 9.3131 9.5241 9.5241 9.7278 9.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3523 0.1644 ( 11514 PWs) bands (ev): -15.6018 -15.6018 -11.2324 -11.2324 -10.8629 -10.8629 -8.1253 -8.1253 -4.3918 -4.3918 -3.0243 -3.0243 -2.9484 -2.9484 -1.4281 -1.4281 0.1744 0.1744 0.8220 0.8220 1.2975 1.2975 1.4332 1.4332 1.7111 1.7111 2.3791 2.3791 3.0279 3.0279 5.6102 5.6102 9.1118 9.1118 9.2455 9.2455 9.7499 9.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3523 0.3832 ( 11506 PWs) bands (ev): -15.5992 -15.5992 -11.1649 -11.1649 -10.9066 -10.9066 -8.1926 -8.1926 -4.4098 -4.4098 -3.0723 -3.0723 -2.9664 -2.9664 -1.3568 -1.3568 0.2479 0.2479 0.5977 0.5977 1.3390 1.3390 1.4957 1.4957 1.6934 1.6934 2.5625 2.5625 3.1980 3.1980 5.6171 5.6171 9.0323 9.0323 9.1097 9.1097 9.9275 9.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3523-0.4921 ( 11495 PWs) bands (ev): -15.5997 -15.5997 -11.1693 -11.1693 -10.9011 -10.9011 -8.1882 -8.1882 -4.4122 -4.4122 -3.0662 -3.0662 -2.9894 -2.9894 -1.2764 -1.2764 0.1523 0.1523 0.6042 0.6042 1.3388 1.3388 1.4315 1.4315 1.7233 1.7233 2.5369 2.5369 3.1871 3.1871 5.7193 5.7193 9.1674 9.1674 9.5702 9.5702 9.8398 9.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3523-0.2732 ( 11497 PWs) bands (ev): -15.6025 -15.6025 -11.2391 -11.2391 -10.8539 -10.8539 -8.1182 -8.1182 -4.4001 -4.4001 -3.0513 -3.0513 -2.9595 -2.9595 -1.2852 -1.2852 0.2635 0.2635 0.5682 0.5682 1.2753 1.2753 1.4958 1.4958 1.5970 1.5970 2.3179 2.3179 3.0384 3.0384 5.7767 5.7767 9.5664 9.5664 9.8312 9.8312 9.9265 9.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.8697 ev ! total energy = -142.36043569 Ry Harris-Foulkes estimate = -142.36043569 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -15.28123929 Ry hartree contribution = 19.64697496 Ry xc contribution = -43.77474239 Ry ewald contribution = -102.95142896 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsICl2.save init_run : 8.71s CPU 4.69s WALL ( 1 calls) electrons : 277.43s CPU 146.73s WALL ( 1 calls) Called by init_run: wfcinit : 7.00s CPU 3.71s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 237.46s CPU 125.72s WALL ( 9 calls) sum_band : 34.80s CPU 18.28s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.11s CPU 0.05s WALL ( 9 calls) newd : 5.60s CPU 2.93s WALL ( 9 calls) mix_rho : 0.10s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.39s WALL ( 1197 calls) cegterg : 225.84s CPU 119.83s WALL ( 567 calls) Called by sum_band: sum_band:bec : 5.96s CPU 3.06s WALL ( 567 calls) addusdens : 0.75s CPU 0.41s WALL ( 9 calls) Called by *egterg: h_psi : 142.56s CPU 76.27s WALL ( 2901 calls) s_psi : 5.32s CPU 2.80s WALL ( 2901 calls) g_psi : 0.14s CPU 0.08s WALL ( 2271 calls) cdiaghg : 65.38s CPU 34.26s WALL ( 2775 calls) cegterg:over : 7.26s CPU 3.80s WALL ( 2271 calls) cegterg:upda : 5.43s CPU 2.78s WALL ( 2271 calls) cegterg:last : 1.24s CPU 0.73s WALL ( 567 calls) cdiaghg:chol : 2.83s CPU 1.44s WALL ( 2775 calls) cdiaghg:inve : 0.49s CPU 0.26s WALL ( 2775 calls) cdiaghg:para : 4.08s CPU 2.20s WALL ( 5550 calls) Called by h_psi: h_psi:vloc : 125.39s CPU 67.32s WALL ( 2901 calls) h_psi:vnl : 17.02s CPU 8.86s WALL ( 2901 calls) add_vuspsi : 10.69s CPU 5.50s WALL ( 2901 calls) General routines calbec : 8.34s CPU 4.39s WALL ( 3468 calls) fft : 0.50s CPU 0.26s WALL ( 173 calls) fftw : 146.42s CPU 78.44s WALL ( 293256 calls) Parallel routines fft_scatter : 108.86s CPU 57.77s WALL ( 293429 calls) PWSCF : 4m55.02s CPU 2m45.01s WALL This run was terminated on: 22:27:25 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=