Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 9 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 55 15 3219 3219 467 Max 56 56 16 3228 3228 476 Sum 2009 2009 553 116095 116095 16957 bravais-lattice index = 14 lattice parameter (alat) = 7.8214 a.u. unit-cell volume = 821.4120 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.821387 celldm(2)= 1.000000 celldm(3)= 1.716760 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.716760 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.582492 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops. (no 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 = 2 180 deg rotation - cart. axis [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1456231), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2912462), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1456231), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2912462), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1456231), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2912462), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1456231), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2912462), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1456231), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2912462), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1456231), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2912462), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1456231), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2912462), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1456231), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2912462), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1456231), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2912462), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1456231), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2912462), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 116095 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 824, 40) NL pseudopotentials 0.88 Mb ( 412, 140) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3226) G-vector shells 0.01 Mb ( 1513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.01 Mb ( 824, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 140, 2, 40) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.98035, renormalised to 32.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 14.7 secs total energy = -108.39320317 Ry Harris-Foulkes estimate = -109.66470517 Ry estimated scf accuracy < 1.69002415 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 4.0 total cpu time spent up to now is 24.6 secs total energy = -107.39424815 Ry Harris-Foulkes estimate = -110.66673407 Ry estimated scf accuracy < 10.64761931 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 4.0 total cpu time spent up to now is 34.0 secs total energy = -109.18281330 Ry Harris-Foulkes estimate = -109.30859964 Ry estimated scf accuracy < 0.42235910 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -109.21829629 Ry Harris-Foulkes estimate = -109.23986751 Ry estimated scf accuracy < 0.08554611 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 1.8 total cpu time spent up to now is 47.0 secs total energy = -109.22246251 Ry Harris-Foulkes estimate = -109.22645169 Ry estimated scf accuracy < 0.01350572 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 3.1 total cpu time spent up to now is 54.4 secs total energy = -109.22478061 Ry Harris-Foulkes estimate = -109.22486648 Ry estimated scf accuracy < 0.00035325 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 3.3 total cpu time spent up to now is 62.6 secs total energy = -109.22531406 Ry Harris-Foulkes estimate = -109.22532392 Ry estimated scf accuracy < 0.00003561 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 69.1 secs total energy = -109.22531789 Ry Harris-Foulkes estimate = -109.22531830 Ry estimated scf accuracy < 0.00000162 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 3.1 total cpu time spent up to now is 77.2 secs total energy = -109.22554467 Ry Harris-Foulkes estimate = -109.22554772 Ry estimated scf accuracy < 0.00001698 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 2.1 total cpu time spent up to now is 84.5 secs total energy = -109.22554455 Ry Harris-Foulkes estimate = -109.22554534 Ry estimated scf accuracy < 0.00000351 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 1.8 total cpu time spent up to now is 90.8 secs total energy = -109.22554466 Ry Harris-Foulkes estimate = -109.22554478 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.1 total cpu time spent up to now is 97.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14499 PWs) bands (ev): -43.7492 -43.7492 -43.2593 -43.2593 -42.5721 -42.5721 -42.5719 -42.5719 -9.9551 -9.9551 -8.3466 -8.3466 -5.9604 -5.9604 -1.7208 -1.7208 -1.7198 -1.7198 -1.2660 -1.2660 -1.0707 -1.0707 0.6081 0.6081 0.6101 0.6101 1.9323 1.9323 3.0504 3.0504 3.8788 3.8788 4.3495 4.3495 4.3512 4.3512 5.9483 5.9483 6.0598 6.0598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1456 ( 14523 PWs) bands (ev): -43.7492 -43.7492 -43.2593 -43.2593 -42.5722 -42.5722 -42.5719 -42.5719 -9.9526 -9.9526 -8.3556 -8.3556 -5.9530 -5.9530 -1.7125 -1.7125 -1.7114 -1.7114 -1.3507 -1.3507 -0.8683 -0.8683 0.5747 0.5747 0.5767 0.5767 1.4651 1.4651 3.6149 3.6149 3.8792 3.8792 4.4236 4.4236 4.4257 4.4257 5.4170 5.4170 6.1188 6.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2912 ( 14508 PWs) bands (ev): -43.7492 -43.7492 -43.2593 -43.2593 -42.5722 -42.5722 -42.5718 -42.5718 -9.9501 -9.9501 -8.3645 -8.3645 -5.9455 -5.9455 -1.7040 -1.7040 -1.7029 -1.7029 -1.3923 -1.3923 -0.6798 -0.6798 0.5418 0.5418 0.5438 0.5438 1.0980 1.0980 4.3444 4.3444 4.4993 4.4993 4.5017 4.5017 4.7418 4.7418 6.0470 6.0470 7.5546 7.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 14487 PWs) bands (ev): -43.7491 -43.7491 -43.2593 -43.2593 -42.5721 -42.5721 -42.5719 -42.5719 -9.8709 -9.8709 -8.3616 -8.3616 -6.0887 -6.0886 -2.2078 -2.2075 -1.6124 -1.6124 -1.1844 -1.1842 -0.4641 -0.4639 0.2421 0.2429 0.6482 0.6484 2.1749 2.1764 3.1989 3.1997 3.3394 3.3398 3.9048 3.9052 4.7317 4.7322 5.9339 5.9356 6.2550 6.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1456 ( 14497 PWs) bands (ev): -43.7491 -43.7491 -43.2593 -43.2593 -42.5722 -42.5722 -42.5719 -42.5719 -9.8686 -9.8686 -8.3695 -8.3695 -6.0832 -6.0831 -2.2240 -2.2237 -1.6044 -1.6044 -1.0979 -1.0977 -0.4331 -0.4324 0.2352 0.2358 0.6176 0.6178 1.7623 1.7632 3.2148 3.2156 3.6284 3.6294 4.1838 4.1840 4.7642 4.7648 5.5597 5.5602 6.0585 6.0596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3346 0.3315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2912 ( 14528 PWs) bands (ev): -43.7492 -43.7492 -43.2593 -43.2593 -42.5722 -42.5722 -42.5718 -42.5718 -9.8662 -9.8662 -8.3773 -8.3773 -6.0778 -6.0777 -2.2383 -2.2381 -1.5962 -1.5962 -1.0156 -1.0149 -0.3789 -0.3774 0.2288 0.2293 0.5874 0.5876 1.4214 1.4223 3.2300 3.2308 3.8854 3.8872 4.5312 4.5312 4.7969 4.7976 5.1091 5.1098 5.8849 5.8856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.0000 ( 14511 PWs) bands (ev): -43.7490 -43.7490 -43.2593 -43.2593 -42.5720 -42.5720 -42.5719 -42.5719 -9.6405 -9.6405 -8.4370 -8.4370 -6.3867 -6.3866 -2.5021 -2.5020 -1.3219 -1.3219 -1.1563 -1.1562 -0.4036 -0.4036 0.1602 0.1612 0.7444 0.7449 2.2359 2.2368 2.7665 2.7681 3.3555 3.3556 3.9614 3.9618 5.0380 5.0384 5.5245 5.5264 6.3846 6.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1456 ( 14497 PWs) bands (ev): -43.7490 -43.7490 -43.2593 -43.2593 -42.5721 -42.5721 -42.5718 -42.5718 -9.6386 -9.6386 -8.4417 -8.4417 -6.3857 -6.3856 -2.5231 -2.5230 -1.3150 -1.3150 -1.1355 -1.1351 -0.3251 -0.3245 0.2355 0.2363 0.7228 0.7232 2.2449 2.2458 2.3584 2.3589 3.1776 3.1788 4.5294 4.5295 5.0155 5.0160 5.3435 5.3441 6.2846 6.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.2912 ( 14520 PWs) bands (ev): -43.7490 -43.7490 -43.2593 -43.2593 -42.5721 -42.5721 -42.5718 -42.5718 -9.6367 -9.6367 -8.4465 -8.4464 -6.3847 -6.3846 -2.5427 -2.5426 -1.3080 -1.3080 -1.1292 -1.1285 -0.1796 -0.1785 0.2695 0.2699 0.7012 0.7017 2.0084 2.0086 2.2538 2.2547 3.1430 3.1447 4.7142 4.7153 4.9929 4.9935 5.5799 5.5816 5.9257 5.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.0000 ( 14534 PWs) bands (ev): -43.7489 -43.7489 -43.2593 -43.2593 -42.5720 -42.5720 -42.5719 -42.5719 -9.3672 -9.3672 -8.5924 -8.5923 -6.6221 -6.6221 -2.4920 -2.4920 -1.3834 -1.3833 -1.0031 -1.0031 -0.5128 -0.5126 0.2080 0.2082 0.8489 0.8495 1.5019 1.5026 3.1760 3.1762 3.2902 3.2909 4.5738 4.5743 5.0617 5.0628 5.1698 5.1700 6.5813 6.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.1456 ( 14504 PWs) bands (ev): -43.7489 -43.7489 -43.2593 -43.2593 -42.5720 -42.5720 -42.5719 -42.5719 -9.3664 -9.3664 -8.5931 -8.5931 -6.6249 -6.6249 -2.5199 -2.5199 -1.4372 -1.4370 -0.9985 -0.9985 -0.3438 -0.3435 0.3722 0.3724 0.8463 0.8469 1.4956 1.4963 2.6848 2.6849 2.9575 2.9581 4.9401 4.9408 5.1051 5.1053 5.3943 5.3943 6.5879 6.5884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2912 ( 14512 PWs) bands (ev): -43.7489 -43.7489 -43.2593 -43.2593 -42.5720 -42.5720 -42.5719 -42.5719 -9.3655 -9.3655 -8.5939 -8.5938 -6.6277 -6.6277 -2.5464 -2.5464 -1.4815 -1.4813 -0.9940 -0.9939 -0.1600 -0.1596 0.5628 0.5630 0.8434 0.8440 1.4897 1.4904 2.2847 2.2849 2.6469 2.6476 5.0442 5.0444 5.0954 5.0967 5.9945 5.9956 6.3023 6.3026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 14496 PWs) bands (ev): -43.7491 -43.7491 -43.2593 -43.2593 -42.5721 -42.5721 -42.5719 -42.5719 -9.7862 -9.7862 -8.3702 -8.3702 -6.2139 -6.2139 -2.2783 -2.2781 -1.9744 -1.9734 -0.7570 -0.7557 -0.1456 -0.1456 0.1577 0.1585 0.4254 0.4259 2.3956 2.3974 2.7128 2.7130 3.6349 3.6352 3.6402 3.6410 4.8318 4.8331 5.9815 5.9816 6.0240 6.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1456 ( 14518 PWs) bands (ev): -43.7491 -43.7491 -43.2593 -43.2593 -42.5721 -42.5721 -42.5719 -42.5719 -9.7839 -9.7839 -8.3772 -8.3772 -6.2097 -6.2096 -2.3235 -2.3233 -1.9205 -1.9195 -0.6319 -0.6306 -0.1895 -0.1889 0.1271 0.1277 0.4407 0.4413 2.0036 2.0047 2.7821 2.7822 3.5039 3.5047 4.2818 4.2835 4.7200 4.7219 5.6384 5.6393 6.0329 6.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2912 ( 14526 PWs) bands (ev): -43.7491 -43.7491 -43.2593 -43.2593 -42.5722 -42.5722 -42.5718 -42.5718 -9.7816 -9.7816 -8.3842 -8.3842 -6.2055 -6.2055 -2.3571 -2.3570 -1.8801 -1.8791 -0.4165 -0.4160 -0.3046 -0.3032 0.0943 0.0946 0.4558 0.4564 1.6861 1.6870 2.8100 2.8103 3.6469 3.6480 4.5067 4.5088 4.8514 4.8535 5.2221 5.2225 6.0106 6.0107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 14503 PWs) bands (ev): -43.7490 -43.7490 -43.2593 -43.2593 -42.5720 -42.5720 -42.5719 -42.5719 -9.5535 -9.5534 -8.4278 -8.4277 -6.5122 -6.5122 -2.4865 -2.4864 -1.9131 -1.9123 -0.5013 -0.4999 -0.3846 -0.3842 0.1938 0.1951 0.6280 0.6293 1.9098 1.9104 2.9754 2.9770 3.1671 3.1678 4.1341 4.1346 5.0365 5.0372 5.4959 5.4976 6.1742 6.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9508 0.9492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1456 ( 14504 PWs) bands (ev): -43.7490 -43.7490 -43.2593 -43.2593 -42.5720 -42.5720 -42.5718 -42.5718 -9.5516 -9.5516 -8.4321 -8.4321 -6.5112 -6.5112 -2.5189 -2.5188 -1.8900 -1.8891 -0.4173 -0.4165 -0.3601 -0.3592 0.2143 0.2155 0.6134 0.6147 1.9408 1.9414 2.5936 2.5941 3.0983 3.0993 4.6123 4.6136 4.6975 4.6990 5.5982 5.5988 6.2390 6.2396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2912 ( 14496 PWs) bands (ev): -43.7490 -43.7490 -43.2593 -43.2593 -42.5721 -42.5721 -42.5718 -42.5718 -9.5497 -9.5497 -8.4365 -8.4364 -6.5102 -6.5102 -2.5473 -2.5472 -1.8728 -1.8719 -0.4232 -0.4228 -0.2020 -0.2003 0.2298 0.2304 0.5575 0.5587 2.0402 2.0405 2.2184 2.2191 3.1013 3.1026 4.4344 4.4357 5.0617 5.0637 5.5287 5.5307 6.2680 6.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 14510 PWs) bands (ev): -43.7489 -43.7489 -43.2593 -43.2593 -42.5719 -42.5719 -42.5719 -42.5719 -9.2740 -9.2740 -8.5681 -8.5680 -6.7559 -6.7559 -2.4228 -2.4227 -1.9360 -1.9356 -0.7083 -0.7077 -0.2118 -0.2102 0.0835 0.0852 0.8528 0.8542 1.2703 1.2712 2.9727 2.9737 3.5209 3.5216 4.4936 4.4945 4.8771 4.8773 5.5421 5.5432 6.7024 6.7034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1456 ( 14497 PWs) bands (ev): -43.7489 -43.7489 -43.2593 -43.2593 -42.5719 -42.5719 -42.5718 -42.5718 -9.2732 -9.2732 -8.5688 -8.5688 -6.7580 -6.7580 -2.4518 -2.4517 -1.9575 -1.9571 -0.6373 -0.6366 -0.1450 -0.1432 0.1368 0.1383 0.8980 0.8994 1.3212 1.3221 2.6260 2.6265 3.1681 3.1686 4.6285 4.6287 5.0198 5.0206 5.7356 5.7363 6.6849 6.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2912 ( 14488 PWs) bands (ev): -43.7489 -43.7489 -43.2593 -43.2593 -42.5719 -42.5719 -42.5718 -42.5718 -9.2724 -9.2723 -8.5696 -8.5696 -6.7601 -6.7601 -2.4790 -2.4788 -1.9782 -1.9778 -0.5724 -0.5717 -0.0724 -0.0704 0.1957 0.1970 0.9531 0.9545 1.4140 1.4151 2.2857 2.2858 2.8672 2.8676 4.6112 4.6117 5.1946 5.1958 6.0227 6.0241 6.5552 6.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 14484 PWs) bands (ev): -43.7489 -43.7489 -43.2592 -43.2592 -42.5719 -42.5719 -42.5718 -42.5718 -9.3124 -9.3124 -8.4307 -8.4307 -6.8323 -6.8323 -2.5015 -2.5013 -2.0443 -2.0433 -0.6646 -0.6639 -0.4221 -0.4211 0.3887 0.3888 0.7769 0.7777 1.4052 1.4053 2.7163 2.7172 3.6207 3.6222 4.3416 4.3420 5.2522 5.2527 5.3036 5.3036 6.0360 6.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1456 ( 14480 PWs) bands (ev): -43.7489 -43.7489 -43.2592 -43.2592 -42.5720 -42.5720 -42.5718 -42.5718 -9.3108 -9.3108 -8.4339 -8.4338 -6.8319 -6.8319 -2.5394 -2.5392 -2.0212 -2.0203 -0.6862 -0.6855 -0.2781 -0.2771 0.3517 0.3521 0.7431 0.7439 1.5278 1.5281 2.5430 2.5435 3.4416 3.4426 4.4697 4.4706 4.7677 4.7687 5.7153 5.7162 6.3400 6.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2912 ( 14502 PWs) bands (ev): -43.7489 -43.7489 -43.2592 -43.2592 -42.5720 -42.5720 -42.5718 -42.5718 -9.3092 -9.3092 -8.4370 -8.4369 -6.8315 -6.8314 -2.5720 -2.5718 -2.0046 -2.0037 -0.6953 -0.6945 -0.1174 -0.1162 0.3406 0.3406 0.6445 0.6449 1.7111 1.7116 2.3208 2.3211 3.3554 3.3560 4.1383 4.1390 5.2615 5.2620 5.4652 5.4666 6.7283 6.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9344 0.9311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 14493 PWs) bands (ev): -43.7488 -43.7488 -43.2592 -43.2592 -42.5719 -42.5719 -42.5718 -42.5718 -9.0122 -9.0121 -8.5139 -8.5139 -7.1255 -7.1255 -2.3543 -2.3541 -2.0697 -2.0690 -0.9925 -0.9922 -0.5424 -0.5414 0.4314 0.4321 0.9685 0.9696 1.1073 1.1081 2.4120 2.4132 4.2876 4.2882 4.4458 4.4470 5.0727 5.0736 5.5453 5.5454 6.6130 6.6136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1456 ( 14483 PWs) bands (ev): -43.7488 -43.7488 -43.2592 -43.2592 -42.5719 -42.5719 -42.5718 -42.5718 -9.0114 -9.0114 -8.5147 -8.5146 -7.1264 -7.1264 -2.3837 -2.3835 -2.0789 -2.0783 -0.9646 -0.9643 -0.4871 -0.4861 0.3983 0.3992 1.0213 1.0223 1.2464 1.2472 2.2408 2.2415 3.9455 3.9458 4.4351 4.4353 5.1470 5.1483 5.7067 5.7075 6.7778 6.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2912 ( 14494 PWs) bands (ev): -43.7488 -43.7488 -43.2592 -43.2592 -42.5719 -42.5719 -42.5718 -42.5718 -9.0107 -9.0107 -8.5155 -8.5154 -7.1273 -7.1273 -2.4104 -2.4102 -2.0896 -2.0889 -0.9380 -0.9378 -0.4313 -0.4302 0.3752 0.3761 1.0785 1.0795 1.4202 1.4211 2.0409 2.0413 3.6812 3.6814 4.3118 4.3123 5.3675 5.3687 5.7734 5.7741 6.9172 6.9175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 14478 PWs) bands (ev): -43.7488 -43.7488 -43.2591 -43.2591 -42.5718 -42.5718 -42.5718 -42.5718 -8.6733 -8.6732 -8.4860 -8.4859 -7.5475 -7.5475 -2.1994 -2.1994 -1.8364 -1.8357 -1.4749 -1.4746 -0.9835 -0.9828 0.4650 0.4651 1.1602 1.1612 1.2078 1.2079 1.9218 1.9228 4.5978 4.5987 4.9554 4.9556 5.2277 5.2284 5.7183 5.7200 6.6779 6.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1456 ( 14475 PWs) bands (ev): -43.7488 -43.7488 -43.2591 -43.2591 -42.5718 -42.5718 -42.5718 -42.5718 -8.6729 -8.6729 -8.4864 -8.4864 -7.5477 -7.5477 -2.2196 -2.2196 -1.8434 -1.8427 -1.4805 -1.4803 -0.9641 -0.9634 0.4848 0.4849 1.2310 1.2318 1.3071 1.3074 1.8272 1.8280 4.5481 4.5486 4.7482 4.7484 5.1758 5.1770 5.8451 5.8469 6.8147 6.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2912 ( 14474 PWs) bands (ev): -43.7488 -43.7488 -43.2591 -43.2591 -42.5718 -42.5718 -42.5718 -42.5718 -8.6725 -8.6725 -8.4869 -8.4869 -7.5480 -7.5480 -2.2386 -2.2386 -1.8510 -1.8503 -1.4860 -1.4857 -0.9454 -0.9447 0.5073 0.5075 1.3016 1.3023 1.4350 1.4353 1.7183 1.7186 4.4171 4.4173 4.4845 4.4849 5.4201 5.4204 5.8547 5.8561 7.1648 7.1648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1744 ev ! total energy = -109.22554473 Ry Harris-Foulkes estimate = -109.22554473 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.14252055 Ry hartree contribution = 31.98484557 Ry xc contribution = -35.14318887 Ry ewald contribution = -52.92460218 Ry smearing contrib. (-TS) = -0.00007869 Ry convergence has been achieved in 12 iterations Writing output data file Li2B2C.save init_run : 10.64s CPU 5.55s WALL ( 1 calls) electrons : 173.55s CPU 91.21s WALL ( 1 calls) Called by init_run: wfcinit : 9.68s CPU 5.00s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 148.04s CPU 77.93s WALL ( 12 calls) sum_band : 24.32s CPU 12.63s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.16s CPU 0.09s WALL ( 13 calls) newd : 0.64s CPU 0.35s WALL ( 13 calls) mix_rho : 0.20s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.45s WALL ( 750 calls) cegterg : 142.53s CPU 75.13s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.49s WALL ( 360 calls) addusdens : 0.49s CPU 0.30s WALL ( 12 calls) Called by *egterg: h_psi : 115.84s CPU 61.14s WALL ( 1331 calls) s_psi : 4.80s CPU 2.42s WALL ( 1331 calls) g_psi : 0.21s CPU 0.11s WALL ( 941 calls) cdiaghg : 14.74s CPU 7.83s WALL ( 1301 calls) cegterg:over : 4.32s CPU 2.29s WALL ( 941 calls) cegterg:upda : 4.66s CPU 2.41s WALL ( 941 calls) cegterg:last : 1.33s CPU 0.70s WALL ( 360 calls) cdiaghg:chol : 0.94s CPU 0.47s WALL ( 1301 calls) cdiaghg:inve : 0.30s CPU 0.18s WALL ( 1301 calls) cdiaghg:para : 0.82s CPU 0.44s WALL ( 2602 calls) Called by h_psi: h_psi:vloc : 104.76s CPU 55.33s WALL ( 1331 calls) h_psi:vnl : 10.63s CPU 5.58s WALL ( 1331 calls) add_vuspsi : 5.18s CPU 2.69s WALL ( 1331 calls) General routines calbec : 7.43s CPU 3.90s WALL ( 1691 calls) fft : 0.35s CPU 0.18s WALL ( 243 calls) fftw : 119.00s CPU 62.67s WALL ( 183640 calls) Parallel routines fft_scatter : 35.28s CPU 18.75s WALL ( 183883 calls) PWSCF : 3m 8.20s CPU 1m41.53s WALL This run was terminated on: 2:35:51 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=