Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:29:42 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 85 85 22 4525 4525 624 Max 86 86 23 4533 4533 632 Sum 6183 6183 1647 326197 326197 45285 bravais-lattice index = 14 lattice parameter (alat) = 15.5848 a.u. unit-cell volume = 3373.6202 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 166.00 number of Kohn-Sham states= 200 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)= 15.584756 celldm(2)= 1.000000 celldm(3)= 1.011265 celldm(4)= 0.326993 celldm(5)= 0.326993 celldm(6)= -0.037530 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.037530 0.999296 0.000000 ) a(3) = ( 0.330677 0.343329 0.891871 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.037556 -0.385225 ) b(2) = ( 0.000000 1.000705 -0.385225 ) b(3) = ( 0.000000 0.000000 1.121238 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 28.00 183.84000 W ( 1.00) K 9.00 39.09830 K( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3737460), wk = 0.0740741 k( 3) = ( 0.0000000 0.3335683 -0.1284083), wk = 0.0740741 k( 4) = ( 0.0000000 0.3335683 0.2453377), wk = 0.0740741 k( 5) = ( 0.0000000 0.3335683 -0.5021543), wk = 0.0740741 k( 6) = ( 0.3333333 0.0125187 -0.1284083), wk = 0.0740741 k( 7) = ( 0.3333333 0.0125187 0.2453377), wk = 0.0740741 k( 8) = ( 0.3333333 0.0125187 -0.5021543), wk = 0.0740741 k( 9) = ( 0.3333333 0.3460870 -0.2568166), wk = 0.0740741 k( 10) = ( 0.3333333 0.3460870 0.1169294), wk = 0.0740741 k( 11) = ( 0.3333333 0.3460870 -0.6305626), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3210496 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3210496 0.3737460), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3210496 -0.3737460), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 326197 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.53 Mb ( 1156, 200) NL pseudopotentials 3.99 Mb ( 578, 452) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4533) G-vector shells 0.03 Mb ( 4351) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.11 Mb ( 1156, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 2.76 Mb ( 452, 2, 200) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 165.61053, renormalised to 166.00000 Starting wfc are 96 randomized atomic wfcs + 104 random wfc total cpu time spent up to now is 19.4 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 2.0 total cpu time spent up to now is 139.6 secs total energy = -2526.39715388 Ry Harris-Foulkes estimate = -2526.89235291 Ry estimated scf accuracy < 0.67147522 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 4.8 total cpu time spent up to now is 182.8 secs total energy = -2525.79410395 Ry Harris-Foulkes estimate = -2527.55740303 Ry estimated scf accuracy < 6.90104791 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 4.1 total cpu time spent up to now is 224.2 secs total energy = -2526.69683818 Ry Harris-Foulkes estimate = -2526.78752260 Ry estimated scf accuracy < 0.33598469 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.1 total cpu time spent up to now is 253.1 secs total energy = -2526.72546207 Ry Harris-Foulkes estimate = -2526.75993845 Ry estimated scf accuracy < 0.18632751 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.5 total cpu time spent up to now is 281.3 secs total energy = -2526.71902599 Ry Harris-Foulkes estimate = -2526.77705606 Ry estimated scf accuracy < 0.87203497 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.1 total cpu time spent up to now is 307.2 secs total energy = -2526.74735359 Ry Harris-Foulkes estimate = -2526.74833307 Ry estimated scf accuracy < 0.00400953 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 5.4 total cpu time spent up to now is 343.2 secs total energy = -2526.74782798 Ry Harris-Foulkes estimate = -2526.74799758 Ry estimated scf accuracy < 0.00081520 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 2.0 total cpu time spent up to now is 372.5 secs total energy = -2526.74789398 Ry Harris-Foulkes estimate = -2526.74796447 Ry estimated scf accuracy < 0.00019860 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 403.0 secs total energy = -2526.74792827 Ry Harris-Foulkes estimate = -2526.74793030 Ry estimated scf accuracy < 0.00000678 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 437.8 secs total energy = -2526.74792926 Ry Harris-Foulkes estimate = -2526.74793042 Ry estimated scf accuracy < 0.00000284 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 469.4 secs total energy = -2526.74792981 Ry Harris-Foulkes estimate = -2526.74792997 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 500.8 secs total energy = -2526.74792989 Ry Harris-Foulkes estimate = -2526.74792991 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 536.9 secs total energy = -2526.74792990 Ry Harris-Foulkes estimate = -2526.74792991 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 566.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 40723 PWs) bands (ev): -68.3420 -68.3420 -68.3420 -68.3420 -68.2928 -68.2928 -68.2927 -68.2927 -39.7701 -39.7701 -39.7701 -39.7701 -39.6716 -39.6716 -39.6716 -39.6716 -30.0855 -30.0855 -30.0855 -30.0855 -30.0320 -30.0320 -30.0318 -30.0318 -29.9462 -29.9462 -29.9462 -29.9462 -29.6214 -29.6214 -29.6214 -29.6214 -25.9514 -25.9514 -25.9441 -25.9441 -25.9422 -25.9422 -25.9411 -25.9411 -25.9395 -25.9395 -25.9351 -25.9351 -23.9111 -23.9111 -23.9111 -23.9111 -23.9110 -23.9110 -23.9110 -23.9110 -23.7474 -23.7474 -23.7474 -23.7474 -23.7458 -23.7458 -23.7458 -23.7458 -23.6658 -23.6658 -23.6658 -23.6658 -23.6634 -23.6634 -23.6634 -23.6634 -21.6960 -21.6960 -21.6960 -21.6960 -21.6955 -21.6955 -21.6955 -21.6955 -21.5587 -21.5587 -21.5587 -21.5587 -21.5547 -21.5547 -21.5546 -21.5546 -21.4750 -21.4750 -21.4750 -21.4750 -21.4644 -21.4644 -21.4644 -21.4644 -21.4255 -21.4255 -21.4255 -21.4255 -21.4160 -21.4160 -21.4160 -21.4160 -9.6582 -9.6582 -9.6575 -9.6575 -9.6381 -9.6381 -9.6350 -9.6350 -9.6231 -9.6231 -9.5777 -9.5777 -9.4216 -9.4216 -9.4093 -9.4093 -9.3836 -9.3836 -9.3790 -9.3790 -9.3759 -9.3759 -9.3468 -9.3468 -9.3256 -9.3256 -9.3200 -9.3200 -9.3149 -9.3149 -9.3111 -9.3111 -9.2980 -9.2980 -9.2822 -9.2822 1.7640 1.7640 2.5593 2.5593 4.1670 4.1670 4.2222 4.2222 4.2323 4.2323 4.3528 4.3528 4.4241 4.4241 4.4612 4.4612 4.5194 4.5194 4.5539 4.5539 4.6952 4.6952 4.7925 4.7925 5.1600 5.1600 5.3549 5.3549 5.4495 5.4495 5.5499 5.5499 5.5655 5.5655 5.6396 5.6396 5.7443 5.7443 5.9512 5.9512 5.9514 5.9514 6.0564 6.0564 6.1105 6.1105 6.1210 6.1210 6.3575 6.3575 6.3694 6.3694 6.6776 6.6776 6.8276 6.8276 7.0607 7.0607 7.6599 7.6599 7.8772 7.8772 8.1572 8.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.4666 0.4666 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3737 ( 40763 PWs) bands (ev): -68.3420 -68.3420 -68.3420 -68.3420 -68.2928 -68.2928 -68.2927 -68.2927 -39.7701 -39.7701 -39.7701 -39.7701 -39.6716 -39.6716 -39.6716 -39.6716 -30.0855 -30.0855 -30.0855 -30.0855 -30.0319 -30.0319 -30.0319 -30.0319 -29.9462 -29.9462 -29.9462 -29.9462 -29.6214 -29.6214 -29.6214 -29.6214 -25.9493 -25.9493 -25.9451 -25.9451 -25.9438 -25.9438 -25.9423 -25.9423 -25.9373 -25.9373 -25.9355 -25.9355 -23.9111 -23.9111 -23.9111 -23.9111 -23.9110 -23.9110 -23.9110 -23.9110 -23.7474 -23.7474 -23.7474 -23.7474 -23.7458 -23.7458 -23.7458 -23.7458 -23.6658 -23.6658 -23.6658 -23.6658 -23.6634 -23.6634 -23.6634 -23.6634 -21.6960 -21.6960 -21.6960 -21.6960 -21.6955 -21.6955 -21.6955 -21.6955 -21.5587 -21.5587 -21.5587 -21.5587 -21.5547 -21.5547 -21.5546 -21.5546 -21.4750 -21.4750 -21.4750 -21.4750 -21.4644 -21.4644 -21.4644 -21.4644 -21.4255 -21.4255 -21.4255 -21.4255 -21.4160 -21.4160 -21.4160 -21.4160 -9.6585 -9.6585 -9.6528 -9.6528 -9.6392 -9.6392 -9.6265 -9.6265 -9.6179 -9.6179 -9.5904 -9.5904 -9.4195 -9.4195 -9.4098 -9.4098 -9.3878 -9.3878 -9.3794 -9.3794 -9.3669 -9.3669 -9.3478 -9.3478 -9.3262 -9.3262 -9.3234 -9.3234 -9.3156 -9.3156 -9.3114 -9.3114 -9.2974 -9.2974 -9.2882 -9.2882 2.0220 2.0220 2.4666 2.4666 3.8702 3.8702 3.8797 3.8797 4.2274 4.2274 4.2615 4.2615 4.3950 4.3950 4.4514 4.4514 4.4872 4.4872 4.5218 4.5218 4.7661 4.7661 4.8239 4.8239 5.1958 5.1958 5.2970 5.2970 5.3924 5.3924 5.4296 5.4296 5.5885 5.5885 5.6229 5.6229 5.9578 5.9578 6.0373 6.0373 6.0745 6.0745 6.1216 6.1216 6.2437 6.2437 6.3144 6.3144 6.3809 6.3809 6.4474 6.4474 6.8605 6.8605 7.1269 7.1269 7.1919 7.1919 7.4680 7.4680 7.8056 7.8056 7.9692 7.9692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9831 0.9831 0.7907 0.7907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3336-0.1284 ( 40778 PWs) bands (ev): -68.3420 -68.3420 -68.3420 -68.3420 -68.2928 -68.2928 -68.2927 -68.2927 -39.7701 -39.7701 -39.7701 -39.7701 -39.6716 -39.6716 -39.6716 -39.6716 -30.0855 -30.0855 -30.0855 -30.0855 -30.0319 -30.0319 -30.0319 -30.0319 -29.9462 -29.9462 -29.9462 -29.9462 -29.6214 -29.6214 -29.6214 -29.6214 -25.9496 -25.9496 -25.9456 -25.9456 -25.9439 -25.9439 -25.9402 -25.9402 -25.9386 -25.9386 -25.9355 -25.9355 -23.9111 -23.9111 -23.9111 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5.5865 5.6479 5.6479 5.7695 5.7695 5.9255 5.9255 6.0058 6.0058 6.0727 6.0727 6.2152 6.2152 6.2767 6.2767 6.3620 6.3620 6.4552 6.4552 6.5483 6.5483 6.9084 6.9084 7.2132 7.2132 7.3366 7.3366 7.9558 7.9558 8.1134 8.1134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-21.4160 -21.4160 -21.4160 -21.4160 -9.6584 -9.6584 -9.6502 -9.6502 -9.6414 -9.6414 -9.6181 -9.6181 -9.6093 -9.6093 -9.6034 -9.6034 -9.4199 -9.4199 -9.4042 -9.4042 -9.3903 -9.3903 -9.3778 -9.3778 -9.3592 -9.3592 -9.3513 -9.3513 -9.3331 -9.3331 -9.3254 -9.3254 -9.3183 -9.3183 -9.3138 -9.3138 -9.2973 -9.2973 -9.2884 -9.2884 2.2812 2.2812 2.2973 2.2973 3.6086 3.6086 3.9874 3.9874 4.2229 4.2229 4.2521 4.2521 4.2973 4.2973 4.4234 4.4234 4.4790 4.4790 4.5154 4.5154 4.7844 4.7844 4.8397 4.8397 5.1827 5.1827 5.2900 5.2900 5.4693 5.4693 5.5571 5.5571 5.6081 5.6081 5.7438 5.7438 5.8891 5.8891 5.9405 5.9405 6.0198 6.0198 6.0997 6.0997 6.1834 6.1834 6.3204 6.3204 6.4477 6.4477 6.5360 6.5360 6.7134 6.7134 6.9741 6.9741 7.1921 7.1921 7.4534 7.4534 7.6889 7.6889 8.2015 8.2015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-21.4750 -21.4750 -21.4750 -21.4750 -21.4644 -21.4644 -21.4644 -21.4644 -21.4255 -21.4255 -21.4255 -21.4255 -21.4160 -21.4160 -21.4160 -21.4160 -9.6584 -9.6584 -9.6517 -9.6517 -9.6455 -9.6455 -9.6155 -9.6155 -9.6087 -9.6087 -9.6014 -9.6014 -9.4204 -9.4204 -9.4010 -9.4010 -9.3929 -9.3929 -9.3753 -9.3753 -9.3539 -9.3539 -9.3500 -9.3500 -9.3376 -9.3376 -9.3248 -9.3248 -9.3216 -9.3216 -9.3188 -9.3188 -9.3008 -9.3008 -9.2812 -9.2812 2.1716 2.1716 2.3132 2.3132 3.8829 3.8829 4.0528 4.0528 4.2268 4.2268 4.3028 4.3028 4.3466 4.3466 4.3840 4.3840 4.4545 4.4545 4.5131 4.5131 4.8199 4.8199 4.8462 4.8462 5.2134 5.2134 5.2796 5.2796 5.3091 5.3091 5.3949 5.3949 5.5278 5.5278 5.6068 5.6068 5.8452 5.8452 5.9533 5.9533 6.0115 6.0115 6.0873 6.0873 6.2475 6.2475 6.2830 6.2830 6.3579 6.3579 6.5634 6.5634 6.6610 6.6610 7.0123 7.0123 7.1088 7.1088 7.3284 7.3284 8.0222 8.0222 8.3363 8.3363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9798 0.9798 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3461 0.1169 ( 40740 PWs) bands (ev): -68.3420 -68.3420 -68.3420 -68.3420 -68.2928 -68.2928 -68.2927 -68.2927 -39.7701 -39.7701 -39.7701 -39.7701 -39.6716 -39.6716 -39.6716 -39.6716 -30.0855 -30.0855 -30.0855 -30.0855 -30.0319 -30.0319 -30.0319 -30.0319 -29.9462 -29.9462 -29.9462 -29.9462 -29.6214 -29.6214 -29.6214 -29.6214 -25.9479 -25.9479 -25.9450 -25.9450 -25.9442 -25.9442 -25.9418 -25.9418 -25.9387 -25.9387 -25.9357 -25.9357 -23.9111 -23.9111 -23.9111 -23.9111 -23.9110 -23.9110 -23.9110 -23.9110 -23.7474 -23.7474 -23.7474 -23.7474 -23.7458 -23.7458 -23.7458 -23.7458 -23.6658 -23.6658 -23.6658 -23.6658 -23.6634 -23.6634 -23.6634 -23.6634 -21.6960 -21.6960 -21.6960 -21.6960 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numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8640 0.8640 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3461-0.6306 ( 40765 PWs) bands (ev): -68.3420 -68.3420 -68.3420 -68.3420 -68.2928 -68.2928 -68.2927 -68.2927 -39.7701 -39.7701 -39.7701 -39.7701 -39.6716 -39.6716 -39.6716 -39.6716 -30.0855 -30.0855 -30.0855 -30.0855 -30.0320 -30.0320 -30.0318 -30.0318 -29.9462 -29.9462 -29.9462 -29.9462 -29.6214 -29.6214 -29.6214 -29.6214 -25.9472 -25.9472 -25.9471 -25.9471 -25.9419 -25.9419 -25.9417 -25.9417 -25.9396 -25.9396 -25.9358 -25.9358 -23.9111 -23.9111 -23.9111 -23.9111 -23.9110 -23.9110 -23.9110 -23.9110 -23.7474 -23.7474 -23.7474 -23.7474 -23.7458 -23.7458 -23.7458 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6.3999 6.4647 6.4647 6.7229 6.7229 6.9894 6.9894 7.5719 7.5719 7.7595 7.7595 7.9461 7.9461 8.1143 8.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.2663 0.2663 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3210 0.0000 ( 40772 PWs) bands (ev): -68.3420 -68.3420 -68.3420 -68.3420 -68.2928 -68.2928 -68.2927 -68.2927 -39.7701 -39.7701 -39.7701 -39.7701 -39.6716 -39.6716 -39.6716 -39.6716 -30.0855 -30.0855 -30.0855 -30.0855 -30.0320 -30.0320 -30.0318 -30.0318 -29.9462 -29.9462 -29.9462 -29.9462 -29.6214 -29.6214 -29.6214 -29.6214 -25.9497 -25.9497 -25.9452 -25.9452 -25.9416 -25.9416 -25.9412 -25.9412 -25.9397 -25.9397 -25.9358 -25.9358 -23.9111 -23.9111 -23.9111 -23.9111 -23.9110 -23.9110 -23.9110 -23.9110 -23.7474 -23.7474 -23.7474 -23.7474 -23.7458 -23.7458 -23.7458 -23.7458 -23.6658 -23.6658 -23.6658 -23.6658 -23.6634 -23.6634 -23.6634 -23.6634 -21.6960 -21.6960 -21.6960 -21.6960 -21.6955 -21.6955 -21.6955 -21.6955 -21.5587 -21.5587 -21.5587 -21.5587 -21.5547 -21.5547 -21.5546 -21.5546 -21.4750 -21.4750 -21.4750 -21.4750 -21.4644 -21.4644 -21.4644 -21.4644 -21.4255 -21.4255 -21.4255 -21.4255 -21.4160 -21.4160 -21.4160 -21.4160 -9.6598 -9.6598 -9.6478 -9.6478 -9.6362 -9.6362 -9.6308 -9.6308 -9.6168 -9.6168 -9.5898 -9.5898 -9.4142 -9.4142 -9.4066 -9.4066 -9.3887 -9.3887 -9.3777 -9.3777 -9.3634 -9.3634 -9.3474 -9.3474 -9.3378 -9.3378 -9.3268 -9.3268 -9.3191 -9.3191 -9.3160 -9.3160 -9.2990 -9.2990 -9.2818 -9.2818 2.0893 2.0893 2.3916 2.3916 3.9357 3.9357 4.0545 4.0545 4.2283 4.2283 4.2935 4.2935 4.3769 4.3769 4.4578 4.4578 4.4942 4.4942 4.5221 4.5221 4.7800 4.7800 4.8469 4.8469 5.1258 5.1258 5.2615 5.2615 5.3474 5.3474 5.4371 5.4371 5.5121 5.5121 5.5548 5.5548 5.6833 5.6833 5.8705 5.8705 5.9955 5.9955 6.0991 6.0991 6.1395 6.1395 6.3369 6.3369 6.3538 6.3538 6.4127 6.4127 6.6565 6.6565 6.9551 6.9551 7.3842 7.3842 7.7680 7.7680 7.9453 7.9453 8.2853 8.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.6853 0.6853 0.0087 0.0087 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3210 0.3737 ( 40768 PWs) bands (ev): -68.3420 -68.3420 -68.3420 -68.3420 -68.2928 -68.2928 -68.2927 -68.2927 -39.7701 -39.7701 -39.7701 -39.7701 -39.6716 -39.6716 -39.6716 -39.6716 -30.0855 -30.0855 -30.0855 -30.0855 -30.0319 -30.0319 -30.0319 -30.0319 -29.9462 -29.9462 -29.9462 -29.9462 -29.6214 -29.6214 -29.6214 -29.6214 -25.9478 -25.9478 -25.9448 -25.9448 -25.9443 -25.9443 -25.9425 -25.9425 -25.9377 -25.9377 -25.9362 -25.9362 -23.9111 -23.9111 -23.9111 -23.9111 -23.9110 -23.9110 -23.9110 -23.9110 -23.7474 -23.7474 -23.7474 -23.7474 -23.7458 -23.7458 -23.7458 -23.7458 -23.6658 -23.6658 -23.6658 -23.6658 -23.6634 -23.6634 -23.6634 -23.6634 -21.6960 -21.6960 -21.6960 -21.6960 -21.6955 -21.6955 -21.6955 -21.6955 -21.5587 -21.5587 -21.5587 -21.5587 -21.5547 -21.5547 -21.5546 -21.5546 -21.4750 -21.4750 -21.4750 -21.4750 -21.4644 -21.4644 -21.4644 -21.4644 -21.4255 -21.4255 -21.4255 -21.4255 -21.4160 -21.4160 -21.4160 -21.4160 -9.6542 -9.6542 -9.6492 -9.6492 -9.6352 -9.6352 -9.6199 -9.6199 -9.6178 -9.6178 -9.5996 -9.5996 -9.4142 -9.4142 -9.4069 -9.4069 -9.3893 -9.3893 -9.3780 -9.3780 -9.3593 -9.3593 -9.3484 -9.3484 -9.3364 -9.3364 -9.3270 -9.3270 -9.3209 -9.3209 -9.3182 -9.3182 -9.2981 -9.2981 -9.2879 -9.2879 2.2446 2.2446 2.3993 2.3993 3.7431 3.7431 3.8578 3.8578 4.2212 4.2212 4.2558 4.2558 4.2989 4.2989 4.3713 4.3713 4.4641 4.4641 4.5042 4.5042 4.7989 4.7989 4.8369 4.8369 5.1517 5.1517 5.2844 5.2844 5.3693 5.3693 5.4902 5.4902 5.5700 5.5700 5.6209 5.6209 5.8346 5.8346 5.9816 5.9816 6.0322 6.0322 6.1110 6.1110 6.2264 6.2264 6.3277 6.3277 6.3936 6.3936 6.5743 6.5743 6.7634 6.7634 6.8376 6.8376 7.3290 7.3290 7.5315 7.5315 7.8811 7.8811 8.1417 8.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0423 0.0423 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3210-0.3737 ( 40768 PWs) bands (ev): -68.3420 -68.3420 -68.3420 -68.3420 -68.2928 -68.2928 -68.2927 -68.2927 -39.7701 -39.7701 -39.7701 -39.7701 -39.6716 -39.6716 -39.6716 -39.6716 -30.0855 -30.0855 -30.0855 -30.0855 -30.0319 -30.0319 -30.0319 -30.0319 -29.9462 -29.9462 -29.9462 -29.9462 -29.6214 -29.6214 -29.6214 -29.6214 -25.9478 -25.9478 -25.9448 -25.9448 -25.9443 -25.9443 -25.9425 -25.9425 -25.9377 -25.9377 -25.9362 -25.9362 -23.9111 -23.9111 -23.9111 -23.9111 -23.9110 -23.9110 -23.9110 -23.9110 -23.7474 -23.7474 -23.7474 -23.7474 -23.7458 -23.7458 -23.7458 -23.7458 -23.6658 -23.6658 -23.6658 -23.6658 -23.6634 -23.6634 -23.6634 -23.6634 -21.6960 -21.6960 -21.6960 -21.6960 -21.6955 -21.6955 -21.6955 -21.6955 -21.5587 -21.5587 -21.5587 -21.5587 -21.5547 -21.5547 -21.5546 -21.5546 -21.4750 -21.4750 -21.4750 -21.4750 -21.4644 -21.4644 -21.4644 -21.4644 -21.4255 -21.4255 -21.4255 -21.4255 -21.4160 -21.4160 -21.4160 -21.4160 -9.6542 -9.6542 -9.6492 -9.6492 -9.6352 -9.6352 -9.6198 -9.6198 -9.6179 -9.6179 -9.5996 -9.5996 -9.4142 -9.4142 -9.4069 -9.4069 -9.3893 -9.3893 -9.3780 -9.3780 -9.3593 -9.3593 -9.3484 -9.3484 -9.3364 -9.3364 -9.3270 -9.3270 -9.3209 -9.3209 -9.3182 -9.3182 -9.2981 -9.2981 -9.2879 -9.2879 2.2446 2.2446 2.3993 2.3993 3.7431 3.7431 3.8578 3.8578 4.2212 4.2212 4.2558 4.2558 4.2989 4.2989 4.3713 4.3713 4.4641 4.4641 4.5042 4.5042 4.7989 4.7989 4.8369 4.8369 5.1517 5.1517 5.2844 5.2844 5.3693 5.3693 5.4902 5.4902 5.5700 5.5700 5.6209 5.6209 5.8346 5.8346 5.9816 5.9816 6.0322 6.0322 6.1110 6.1110 6.2264 6.2264 6.3277 6.3277 6.3936 6.3936 6.5743 6.5743 6.7634 6.7634 6.8376 6.8376 7.3290 7.3290 7.5315 7.5315 7.8811 7.8811 8.1417 8.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0423 0.0423 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4477 ev ! total energy = -2526.74792991 Ry Harris-Foulkes estimate = -2526.74792991 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2228.35058754 Ry hartree contribution = 1144.02897387 Ry xc contribution = -235.84334044 Ry ewald contribution = -1206.58221049 Ry smearing contrib. (-TS) = -0.00076531 Ry convergence has been achieved in 14 iterations Writing output data file K3W2.save init_run : 16.60s CPU 10.94s WALL ( 1 calls) electrons : 777.31s CPU 547.10s WALL ( 1 calls) Called by init_run: wfcinit : 14.38s CPU 9.32s WALL ( 1 calls) potinit : 0.25s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 606.26s CPU 455.44s WALL ( 15 calls) sum_band : 154.04s CPU 79.41s WALL ( 15 calls) v_of_rho : 0.57s CPU 0.29s WALL ( 15 calls) v_h : 0.05s CPU 0.02s WALL ( 15 calls) v_xc : 0.52s CPU 0.26s WALL ( 15 calls) newd : 16.60s CPU 12.08s WALL ( 15 calls) mix_rho : 0.42s CPU 0.21s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.59s CPU 1.31s WALL ( 434 calls) cegterg : 560.40s CPU 431.66s WALL ( 210 calls) Called by sum_band: sum_band:bec : 5.57s CPU 2.84s WALL ( 210 calls) addusdens : 2.90s CPU 1.96s WALL ( 15 calls) Called by *egterg: h_psi : 423.30s CPU 294.90s WALL ( 883 calls) s_psi : 20.66s CPU 20.63s WALL ( 883 calls) g_psi : 0.64s CPU 0.68s WALL ( 659 calls) cdiaghg : 50.00s CPU 50.22s WALL ( 855 calls) cegterg:over : 25.56s CPU 25.47s WALL ( 659 calls) cegterg:upda : 20.71s CPU 20.79s WALL ( 659 calls) cegterg:last : 11.38s CPU 11.37s WALL ( 238 calls) cdiaghg:chol : 2.36s CPU 2.59s WALL ( 855 calls) cdiaghg:inve : 2.08s CPU 1.99s WALL ( 855 calls) cdiaghg:para : 4.08s CPU 4.17s WALL ( 1710 calls) Called by h_psi: h_psi:vloc : 370.56s CPU 242.63s WALL ( 883 calls) h_psi:vnl : 50.57s CPU 50.54s WALL ( 883 calls) add_vuspsi : 27.21s CPU 27.27s WALL ( 883 calls) General routines calbec : 47.34s CPU 35.44s WALL ( 1093 calls) fft : 1.47s CPU 0.76s WALL ( 287 calls) fftw : 469.43s CPU 289.10s WALL ( 547792 calls) Parallel routines fft_scatter : 173.70s CPU 134.88s WALL ( 548079 calls) PWSCF : 13m34.48s CPU 9m50.05s WALL This run was terminated on: 20:39:32 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=