Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 1:34:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 k-point group (pool) 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 61 61 16 2717 2717 387 Max 62 62 17 2721 2721 393 Sum 4409 4409 1207 195689 195689 28047 bravais-lattice index = 14 lattice parameter (alat) = 17.0290 a.u. unit-cell volume = 4095.3209 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 17.029031 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.294922 celldm(5)= -0.294922 celldm(6)= -0.294922 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.294922 0.955521 0.000000 ) a(3) = ( -0.294922 -0.399678 0.867916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.308650 0.481939 ) b(2) = ( 0.000000 1.046549 0.481939 ) b(3) = ( 0.000000 0.000000 1.152185 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) I 7.00 126.90450 I( 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 0.3840617), wk = 0.0740741 k( 3) = ( 0.0000000 0.3488497 0.1606464), wk = 0.0740741 k( 4) = ( 0.0000000 0.3488497 0.5447081), wk = 0.0740741 k( 5) = ( 0.0000000 0.3488497 -0.2234153), wk = 0.0740741 k( 6) = ( 0.3333333 0.1028835 0.1606464), wk = 0.0740741 k( 7) = ( 0.3333333 0.1028835 0.5447081), wk = 0.0740741 k( 8) = ( 0.3333333 0.1028835 -0.2234153), wk = 0.0740741 k( 9) = ( 0.3333333 0.4517332 0.3212928), wk = 0.0740741 k( 10) = ( 0.3333333 0.4517332 0.7053545), wk = 0.0740741 k( 11) = ( 0.3333333 0.4517332 -0.0627689), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2459662 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2459662 0.3840617), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2459662 -0.3840617), 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: 195689 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.36 Mb ( 688, 130) NL pseudopotentials 2.65 Mb ( 344, 504) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2719) G-vector shells 0.02 Mb ( 2313) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.46 Mb ( 688, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 2.00 Mb ( 504, 2, 130) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 107.98607, renormalised to 108.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 68.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 24.2 secs total energy = -458.78916680 Ry Harris-Foulkes estimate = -460.67372935 Ry estimated scf accuracy < 2.28749708 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 5.8 total cpu time spent up to now is 52.5 secs total energy = -457.99896491 Ry Harris-Foulkes estimate = -463.56130646 Ry estimated scf accuracy < 17.75105647 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 5.7 total cpu time spent up to now is 76.4 secs total energy = -460.39868729 Ry Harris-Foulkes estimate = -460.43254686 Ry estimated scf accuracy < 0.09458275 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-05, avg # of iterations = 7.0 total cpu time spent up to now is 105.6 secs total energy = -460.45500825 Ry Harris-Foulkes estimate = -460.45580444 Ry estimated scf accuracy < 0.00684636 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 8.0 total cpu time spent up to now is 130.5 secs total energy = -460.45533377 Ry Harris-Foulkes estimate = -460.45618982 Ry estimated scf accuracy < 0.00203401 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 9.3 total cpu time spent up to now is 159.9 secs total energy = -460.45511184 Ry Harris-Foulkes estimate = -460.45683753 Ry estimated scf accuracy < 0.00762161 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 8.8 total cpu time spent up to now is 184.0 secs total energy = -460.45591593 Ry Harris-Foulkes estimate = -460.45607793 Ry estimated scf accuracy < 0.00051597 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-07, avg # of iterations = 2.4 total cpu time spent up to now is 198.3 secs total energy = -460.45594661 Ry Harris-Foulkes estimate = -460.45598449 Ry estimated scf accuracy < 0.00013130 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.6 total cpu time spent up to now is 213.4 secs total energy = -460.45595982 Ry Harris-Foulkes estimate = -460.45597134 Ry estimated scf accuracy < 0.00003528 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 4.3 total cpu time spent up to now is 234.6 secs total energy = -460.45597050 Ry Harris-Foulkes estimate = -460.45597283 Ry estimated scf accuracy < 0.00000883 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 3.7 total cpu time spent up to now is 250.1 secs total energy = -460.45597123 Ry Harris-Foulkes estimate = -460.45597251 Ry estimated scf accuracy < 0.00000532 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 4.2 total cpu time spent up to now is 265.7 secs total energy = -460.45597173 Ry Harris-Foulkes estimate = -460.45597194 Ry estimated scf accuracy < 0.00000064 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-10, avg # of iterations = 5.0 total cpu time spent up to now is 284.8 secs total energy = -460.45597189 Ry Harris-Foulkes estimate = -460.45597196 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.4 total cpu time spent up to now is 300.5 secs total energy = -460.45597192 Ry Harris-Foulkes estimate = -460.45597194 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-11, avg # of iterations = 3.3 total cpu time spent up to now is 316.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24441 PWs) bands (ev): -8.1003 -8.1003 -7.4455 -7.4455 -7.4438 -7.4438 -7.4022 -7.4022 -7.3993 -7.3993 -7.3914 -7.3914 -7.2702 -7.2702 -7.1996 -7.1996 -7.1784 -7.1784 -7.1743 -7.1743 -7.1659 -7.1659 -7.1631 -7.1631 0.3676 0.3676 0.5914 0.5914 0.6460 0.6460 0.7240 0.7240 0.7522 0.7522 0.8960 0.8960 1.0868 1.0868 1.1150 1.1150 1.3897 1.3897 1.4662 1.4662 1.4699 1.4699 1.5456 1.5456 1.9266 1.9266 2.0557 2.0557 2.0695 2.0695 2.1624 2.1624 2.3068 2.3068 2.3688 2.3688 2.4839 2.4839 2.5498 2.5498 2.5783 2.5783 2.6827 2.6827 2.8639 2.8639 3.0011 3.0011 3.0159 3.0159 3.0715 3.0715 3.2286 3.2286 3.2475 3.2475 3.4377 3.4377 3.4992 3.4992 3.6274 3.6274 3.7654 3.7654 3.9121 3.9121 4.0283 4.0283 4.2397 4.2397 4.6005 4.6005 4.6829 4.6829 5.2322 5.2322 5.3053 5.3053 5.3222 5.3222 5.5713 5.5713 5.7022 5.7022 5.7727 5.7727 6.2883 6.2883 7.0296 7.0296 7.0419 7.0419 7.2115 7.2115 7.3016 7.3016 7.3228 7.3228 7.3475 7.3475 7.5602 7.5602 7.5685 7.5685 7.7214 7.7214 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 0.9411 0.9411 0.0827 0.0827 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 0.3841 ( 24408 PWs) bands (ev): -7.9812 -7.9812 -7.6779 -7.6779 -7.4940 -7.4940 -7.4413 -7.4413 -7.3778 -7.3778 -7.3150 -7.3150 -7.2892 -7.2892 -7.2181 -7.2181 -7.1776 -7.1776 -7.1639 -7.1639 -7.1278 -7.1278 -7.0753 -7.0753 0.3501 0.3501 0.4887 0.4887 0.6565 0.6565 0.8060 0.8060 0.9060 0.9060 0.9582 0.9582 1.0958 1.0958 1.1591 1.1591 1.2798 1.2798 1.3652 1.3652 1.6119 1.6119 1.6868 1.6868 1.7744 1.7744 2.0076 2.0076 2.0405 2.0405 2.1154 2.1154 2.1887 2.1887 2.3571 2.3571 2.4550 2.4550 2.5471 2.5471 2.6331 2.6331 2.7640 2.7640 2.8970 2.8970 2.9722 2.9722 3.0522 3.0522 3.1408 3.1408 3.2370 3.2370 3.3280 3.3280 3.4491 3.4491 3.5891 3.5891 3.6660 3.6660 3.8257 3.8257 3.8933 3.8933 4.0085 4.0085 4.0627 4.0627 4.4062 4.4062 4.4574 4.4574 5.1477 5.1477 5.3016 5.3016 5.3744 5.3744 5.6111 5.6111 5.6628 5.6628 5.7396 5.7396 6.1139 6.1139 7.0109 7.0109 7.1199 7.1199 7.2598 7.2598 7.3698 7.3698 7.4125 7.4125 7.5447 7.5447 7.5738 7.5738 7.6152 7.6152 7.6432 7.6432 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 0.9999 0.9999 0.9966 0.9966 0.5059 0.5059 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 0.3488 0.1606 ( 24408 PWs) bands (ev): -7.9813 -7.9813 -7.6779 -7.6779 -7.4940 -7.4940 -7.4414 -7.4414 -7.3778 -7.3778 -7.3150 -7.3150 -7.2892 -7.2892 -7.2180 -7.2180 -7.1777 -7.1777 -7.1639 -7.1639 -7.1278 -7.1278 -7.0753 -7.0753 0.3501 0.3501 0.4887 0.4887 0.6565 0.6565 0.8060 0.8060 0.9060 0.9060 0.9582 0.9582 1.0958 1.0958 1.1591 1.1591 1.2798 1.2798 1.3652 1.3652 1.6119 1.6119 1.6868 1.6868 1.7744 1.7744 2.0076 2.0076 2.0405 2.0405 2.1154 2.1154 2.1887 2.1887 2.3571 2.3571 2.4550 2.4550 2.5471 2.5471 2.6331 2.6331 2.7640 2.7640 2.8970 2.8970 2.9722 2.9722 3.0522 3.0522 3.1408 3.1408 3.2370 3.2370 3.3280 3.3280 3.4491 3.4491 3.5891 3.5891 3.6660 3.6660 3.8257 3.8257 3.8933 3.8933 4.0085 4.0085 4.0627 4.0627 4.4062 4.4062 4.4574 4.4574 5.1477 5.1477 5.3016 5.3016 5.3743 5.3743 5.6111 5.6111 5.6628 5.6628 5.7396 5.7396 6.1139 6.1139 7.0109 7.0109 7.1199 7.1199 7.2598 7.2598 7.3698 7.3698 7.4125 7.4125 7.5448 7.5448 7.5740 7.5740 7.6152 7.6152 7.6433 7.6433 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 0.9999 0.9999 0.9966 0.9966 0.5058 0.5058 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 0.3488 0.5447 ( 24473 PWs) bands (ev): -7.8122 -7.8122 -7.7597 -7.7597 -7.6652 -7.6652 -7.4509 -7.4509 -7.3476 -7.3476 -7.3057 -7.3057 -7.2888 -7.2888 -7.2293 -7.2293 -7.1711 -7.1711 -7.1363 -7.1363 -7.1077 -7.1077 -7.0747 -7.0747 0.3767 0.3767 0.5134 0.5134 0.6658 0.6658 0.8404 0.8404 0.8695 0.8695 1.0174 1.0174 1.0990 1.0990 1.2219 1.2219 1.3408 1.3408 1.4645 1.4645 1.6195 1.6195 1.6772 1.6772 1.8163 1.8163 1.9001 1.9001 2.0220 2.0220 2.1176 2.1176 2.2241 2.2241 2.3292 2.3292 2.3939 2.3939 2.4800 2.4800 2.5867 2.5867 2.7278 2.7278 2.8350 2.8350 2.9124 2.9124 3.0270 3.0270 3.1233 3.1233 3.2049 3.2049 3.3218 3.3218 3.5037 3.5037 3.6291 3.6291 3.6530 3.6530 3.8069 3.8069 3.8540 3.8540 3.9206 3.9206 4.0983 4.0983 4.3472 4.3472 4.4433 4.4433 5.1542 5.1542 5.2931 5.2931 5.3772 5.3772 5.6464 5.6464 5.6915 5.6915 5.7715 5.7715 6.1032 6.1032 7.0756 7.0756 7.1492 7.1492 7.3408 7.3408 7.3812 7.3812 7.4174 7.4174 7.5218 7.5218 7.5731 7.5731 7.6365 7.6366 7.6450 7.6450 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 0.9990 0.9990 0.9724 0.9724 0.0895 0.0895 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 0.3488-0.2234 ( 24461 PWs) bands (ev): -7.9564 -7.9564 -7.6293 -7.6293 -7.5466 -7.5466 -7.4127 -7.4127 -7.3687 -7.3687 -7.3599 -7.3599 -7.2937 -7.2937 -7.2620 -7.2620 -7.1814 -7.1814 -7.1447 -7.1447 -7.1115 -7.1115 -7.0873 -7.0873 0.4170 0.4170 0.5849 0.5849 0.7222 0.7222 0.7872 0.7872 0.9400 0.9400 0.9860 0.9860 1.1237 1.1237 1.2364 1.2364 1.3318 1.3318 1.4012 1.4012 1.4989 1.4989 1.6284 1.6284 1.7750 1.7750 1.9405 1.9405 2.0397 2.0397 2.1746 2.1746 2.2388 2.2388 2.3038 2.3038 2.3984 2.3984 2.5430 2.5430 2.5891 2.5891 2.6652 2.6652 2.7777 2.7777 2.9388 2.9388 3.0272 3.0272 3.0810 3.0810 3.1866 3.1866 3.2441 3.2441 3.3433 3.3433 3.5336 3.5336 3.6699 3.6699 3.7979 3.7979 3.9188 3.9188 4.0223 4.0223 4.1568 4.1568 4.4051 4.4051 4.5190 4.5190 5.1362 5.1362 5.2928 5.2928 5.3659 5.3659 5.6739 5.6739 5.7327 5.7327 5.8155 5.8155 6.3205 6.3205 7.0760 7.0760 7.1747 7.1747 7.2545 7.2545 7.3199 7.3199 7.3798 7.3798 7.4226 7.4226 7.5603 7.5603 7.6167 7.6167 7.6812 7.6812 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 0.9922 0.9922 0.6291 0.6291 0.0039 0.0039 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 0.1029 0.1606 ( 24408 PWs) bands (ev): -7.9813 -7.9813 -7.6779 -7.6779 -7.4940 -7.4940 -7.4414 -7.4414 -7.3778 -7.3778 -7.3150 -7.3150 -7.2892 -7.2892 -7.2180 -7.2180 -7.1777 -7.1777 -7.1639 -7.1639 -7.1278 -7.1278 -7.0753 -7.0753 0.3501 0.3501 0.4887 0.4887 0.6565 0.6565 0.8060 0.8060 0.9060 0.9060 0.9582 0.9582 1.0958 1.0958 1.1591 1.1591 1.2798 1.2798 1.3652 1.3652 1.6119 1.6119 1.6868 1.6868 1.7744 1.7744 2.0076 2.0076 2.0405 2.0405 2.1154 2.1154 2.1887 2.1887 2.3571 2.3571 2.4550 2.4550 2.5471 2.5471 2.6331 2.6331 2.7640 2.7640 2.8970 2.8970 2.9722 2.9722 3.0522 3.0522 3.1408 3.1408 3.2370 3.2370 3.3280 3.3280 3.4491 3.4491 3.5891 3.5891 3.6660 3.6660 3.8257 3.8257 3.8933 3.8933 4.0085 4.0085 4.0627 4.0627 4.4062 4.4062 4.4574 4.4574 5.1477 5.1477 5.3016 5.3016 5.3743 5.3743 5.6111 5.6111 5.6628 5.6628 5.7396 5.7396 6.1139 6.1139 7.0109 7.0109 7.1199 7.1199 7.2598 7.2598 7.3698 7.3698 7.4125 7.4125 7.5447 7.5447 7.5738 7.5738 7.6152 7.6153 7.6434 7.6434 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 0.9999 0.9999 0.9966 0.9966 0.5058 0.5058 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 0.1029 0.5447 ( 24473 PWs) bands (ev): -7.8122 -7.8122 -7.7597 -7.7597 -7.6652 -7.6652 -7.4509 -7.4509 -7.3476 -7.3476 -7.3057 -7.3057 -7.2888 -7.2888 -7.2293 -7.2293 -7.1711 -7.1711 -7.1363 -7.1363 -7.1077 -7.1077 -7.0747 -7.0747 0.3767 0.3767 0.5134 0.5134 0.6658 0.6658 0.8404 0.8404 0.8695 0.8695 1.0174 1.0174 1.0990 1.0990 1.2219 1.2219 1.3408 1.3408 1.4645 1.4645 1.6195 1.6195 1.6772 1.6772 1.8163 1.8163 1.9001 1.9001 2.0220 2.0220 2.1176 2.1176 2.2241 2.2241 2.3292 2.3292 2.3939 2.3939 2.4800 2.4800 2.5867 2.5867 2.7278 2.7278 2.8350 2.8350 2.9124 2.9124 3.0270 3.0270 3.1233 3.1233 3.2049 3.2049 3.3218 3.3218 3.5037 3.5037 3.6291 3.6291 3.6530 3.6530 3.8069 3.8069 3.8540 3.8540 3.9206 3.9206 4.0983 4.0983 4.3472 4.3472 4.4433 4.4433 5.1542 5.1542 5.2931 5.2931 5.3772 5.3772 5.6465 5.6465 5.6915 5.6915 5.7715 5.7715 6.1032 6.1032 7.0757 7.0757 7.1492 7.1492 7.3408 7.3408 7.3812 7.3812 7.4174 7.4174 7.5218 7.5218 7.5731 7.5731 7.6364 7.6364 7.6450 7.6450 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 0.9990 0.9990 0.9724 0.9724 0.0895 0.0895 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 0.1029-0.2234 ( 24461 PWs) bands (ev): -7.9564 -7.9564 -7.6293 -7.6293 -7.5466 -7.5466 -7.4127 -7.4127 -7.3687 -7.3687 -7.3599 -7.3599 -7.2937 -7.2937 -7.2620 -7.2620 -7.1814 -7.1814 -7.1446 -7.1446 -7.1115 -7.1115 -7.0873 -7.0873 0.4170 0.4170 0.5849 0.5849 0.7222 0.7222 0.7873 0.7873 0.9400 0.9400 0.9860 0.9860 1.1237 1.1237 1.2364 1.2364 1.3318 1.3318 1.4012 1.4012 1.4989 1.4989 1.6285 1.6285 1.7750 1.7750 1.9405 1.9405 2.0397 2.0397 2.1746 2.1746 2.2388 2.2388 2.3038 2.3038 2.3984 2.3984 2.5430 2.5430 2.5891 2.5891 2.6652 2.6652 2.7777 2.7777 2.9388 2.9388 3.0272 3.0272 3.0811 3.0811 3.1866 3.1866 3.2441 3.2441 3.3433 3.3433 3.5336 3.5336 3.6699 3.6699 3.7979 3.7979 3.9188 3.9188 4.0223 4.0223 4.1568 4.1568 4.4051 4.4051 4.5190 4.5190 5.1362 5.1362 5.2928 5.2928 5.3659 5.3659 5.6739 5.6739 5.7327 5.7327 5.8155 5.8155 6.3205 6.3205 7.0760 7.0760 7.1747 7.1747 7.2545 7.2545 7.3199 7.3199 7.3798 7.3798 7.4226 7.4226 7.5603 7.5603 7.6167 7.6167 7.6812 7.6812 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 0.9922 0.9922 0.6291 0.6291 0.0039 0.0039 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 0.4517 0.3213 ( 24473 PWs) bands (ev): -7.8122 -7.8122 -7.7597 -7.7597 -7.6652 -7.6652 -7.4509 -7.4509 -7.3476 -7.3476 -7.3057 -7.3057 -7.2888 -7.2888 -7.2293 -7.2293 -7.1711 -7.1711 -7.1363 -7.1363 -7.1077 -7.1077 -7.0747 -7.0747 0.3767 0.3767 0.5134 0.5134 0.6658 0.6658 0.8404 0.8404 0.8695 0.8695 1.0174 1.0174 1.0990 1.0990 1.2219 1.2219 1.3408 1.3408 1.4645 1.4645 1.6195 1.6195 1.6772 1.6772 1.8163 1.8163 1.9001 1.9001 2.0220 2.0220 2.1176 2.1176 2.2241 2.2241 2.3292 2.3292 2.3939 2.3939 2.4800 2.4800 2.5867 2.5867 2.7278 2.7278 2.8350 2.8350 2.9124 2.9124 3.0270 3.0270 3.1233 3.1233 3.2049 3.2049 3.3218 3.3218 3.5037 3.5037 3.6291 3.6291 3.6530 3.6530 3.8069 3.8069 3.8540 3.8540 3.9206 3.9206 4.0983 4.0983 4.3472 4.3472 4.4433 4.4433 5.1543 5.1543 5.2931 5.2931 5.3772 5.3772 5.6464 5.6464 5.6915 5.6915 5.7715 5.7715 6.1032 6.1032 7.0757 7.0757 7.1492 7.1492 7.3408 7.3408 7.3812 7.3812 7.4174 7.4174 7.5218 7.5218 7.5730 7.5730 7.6365 7.6366 7.6450 7.6450 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 0.9990 0.9990 0.9724 0.9724 0.0895 0.0895 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 0.4517 0.7054 ( 24458 PWs) bands (ev): -7.7452 -7.7452 -7.7422 -7.7422 -7.6746 -7.6746 -7.4967 -7.4967 -7.3591 -7.3591 -7.3580 -7.3580 -7.2794 -7.2794 -7.2220 -7.2220 -7.1642 -7.1642 -7.1613 -7.1613 -7.0817 -7.0817 -7.0791 -7.0791 0.5293 0.5293 0.6169 0.6169 0.6225 0.6225 0.8501 0.8501 0.9688 0.9688 1.0125 1.0125 1.0678 1.0678 1.1699 1.1699 1.2960 1.2960 1.3632 1.3632 1.6802 1.6802 1.8598 1.8598 1.9041 1.9041 1.9446 1.9446 2.0870 2.0870 2.1484 2.1484 2.2341 2.2341 2.2709 2.2709 2.3754 2.3754 2.4395 2.4395 2.4961 2.4961 2.6833 2.6833 2.7248 2.7248 2.7853 2.7853 2.8673 2.8673 2.9896 2.9896 3.1593 3.1593 3.1852 3.1852 3.4083 3.4083 3.5785 3.5785 3.5904 3.5904 3.7919 3.7919 3.8167 3.8167 4.0007 4.0007 4.3070 4.3070 4.4328 4.4328 4.4506 4.4506 5.2389 5.2389 5.2430 5.2430 5.3091 5.3091 5.7218 5.7218 5.7399 5.7399 5.8394 5.8394 6.3417 6.3417 7.1729 7.1729 7.1905 7.1905 7.3021 7.3021 7.3553 7.3553 7.4052 7.4052 7.4276 7.4276 7.5365 7.5365 7.5725 7.5725 7.5767 7.5767 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 0.7908 0.7908 0.5013 0.5013 0.0007 0.0007 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 0.4517-0.0628 ( 24481 PWs) bands (ev): -7.8544 -7.8544 -7.6690 -7.6690 -7.5515 -7.5515 -7.4654 -7.4654 -7.4635 -7.4635 -7.3413 -7.3413 -7.3141 -7.3141 -7.2434 -7.2434 -7.1850 -7.1850 -7.1543 -7.1543 -7.0691 -7.0691 -7.0541 -7.0541 0.4501 0.4501 0.5022 0.5022 0.8144 0.8144 0.9037 0.9037 0.9796 0.9796 1.0630 1.0630 1.1364 1.1364 1.2109 1.2109 1.3209 1.3209 1.4267 1.4267 1.5561 1.5561 1.6787 1.6787 1.7957 1.7957 1.9119 1.9119 2.0178 2.0178 2.0804 2.0804 2.1742 2.1742 2.3626 2.3626 2.4007 2.4007 2.4879 2.4879 2.5373 2.5373 2.6832 2.6832 2.7393 2.7393 2.8401 2.8401 2.9053 2.9053 3.0291 3.0291 3.1493 3.1493 3.2742 3.2742 3.4103 3.4103 3.5352 3.5352 3.6411 3.6411 3.7371 3.7371 3.8902 3.8902 4.0467 4.0467 4.2185 4.2185 4.3517 4.3517 4.4403 4.4403 5.2390 5.2390 5.2834 5.2834 5.3378 5.3378 5.6674 5.6674 5.6859 5.6859 5.7758 5.7758 6.2032 6.2032 7.2486 7.2486 7.2926 7.2926 7.3555 7.3555 7.3754 7.3754 7.4365 7.4365 7.5165 7.5165 7.5668 7.5668 7.6295 7.6296 7.6665 7.6666 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 0.9952 0.9952 0.9815 0.9815 0.0668 0.0668 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 = 0.3333-0.2460 0.0000 ( 24461 PWs) bands (ev): -7.9564 -7.9564 -7.6293 -7.6293 -7.5466 -7.5466 -7.4127 -7.4127 -7.3687 -7.3687 -7.3599 -7.3599 -7.2937 -7.2937 -7.2620 -7.2620 -7.1814 -7.1814 -7.1447 -7.1447 -7.1115 -7.1115 -7.0873 -7.0873 0.4170 0.4170 0.5848 0.5848 0.7222 0.7222 0.7872 0.7872 0.9400 0.9400 0.9860 0.9860 1.1238 1.1238 1.2365 1.2365 1.3318 1.3318 1.4012 1.4012 1.4989 1.4989 1.6284 1.6284 1.7750 1.7750 1.9405 1.9405 2.0397 2.0397 2.1746 2.1746 2.2388 2.2388 2.3038 2.3038 2.3984 2.3984 2.5430 2.5430 2.5891 2.5891 2.6652 2.6652 2.7777 2.7777 2.9388 2.9388 3.0272 3.0272 3.0810 3.0810 3.1866 3.1866 3.2441 3.2441 3.3433 3.3433 3.5336 3.5336 3.6699 3.6699 3.7979 3.7979 3.9188 3.9188 4.0223 4.0223 4.1568 4.1568 4.4051 4.4051 4.5190 4.5190 5.1362 5.1362 5.2928 5.2928 5.3659 5.3659 5.6739 5.6739 5.7327 5.7327 5.8155 5.8155 6.3205 6.3205 7.0760 7.0760 7.1747 7.1747 7.2545 7.2545 7.3199 7.3199 7.3798 7.3798 7.4226 7.4226 7.5603 7.5603 7.6167 7.6167 7.6810 7.6811 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 0.9922 0.9922 0.6290 0.6290 0.0039 0.0039 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 = 0.3333-0.2460 0.3841 ( 24481 PWs) bands (ev): -7.8544 -7.8544 -7.6690 -7.6690 -7.5515 -7.5515 -7.4654 -7.4654 -7.4634 -7.4634 -7.3413 -7.3413 -7.3141 -7.3141 -7.2434 -7.2434 -7.1850 -7.1850 -7.1543 -7.1543 -7.0691 -7.0691 -7.0541 -7.0541 0.4501 0.4501 0.5022 0.5022 0.8144 0.8144 0.9037 0.9037 0.9796 0.9796 1.0630 1.0630 1.1364 1.1364 1.2109 1.2109 1.3209 1.3209 1.4267 1.4267 1.5561 1.5561 1.6787 1.6787 1.7957 1.7957 1.9119 1.9119 2.0178 2.0178 2.0804 2.0804 2.1742 2.1742 2.3626 2.3626 2.4007 2.4007 2.4879 2.4879 2.5373 2.5373 2.6832 2.6832 2.7393 2.7393 2.8401 2.8401 2.9053 2.9053 3.0291 3.0291 3.1493 3.1493 3.2742 3.2742 3.4103 3.4103 3.5352 3.5352 3.6410 3.6410 3.7371 3.7371 3.8902 3.8902 4.0467 4.0467 4.2185 4.2185 4.3517 4.3517 4.4403 4.4403 5.2390 5.2390 5.2834 5.2834 5.3378 5.3378 5.6674 5.6674 5.6859 5.6859 5.7758 5.7758 6.2032 6.2032 7.2486 7.2486 7.2926 7.2926 7.3556 7.3556 7.3754 7.3754 7.4365 7.4365 7.5165 7.5165 7.5668 7.5668 7.6295 7.6295 7.6665 7.6665 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 0.9952 0.9952 0.9815 0.9815 0.0667 0.0667 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 = 0.3333-0.2460-0.3841 ( 24481 PWs) bands (ev): -7.8544 -7.8544 -7.6690 -7.6690 -7.5515 -7.5515 -7.4654 -7.4654 -7.4634 -7.4634 -7.3413 -7.3413 -7.3141 -7.3141 -7.2434 -7.2434 -7.1850 -7.1850 -7.1543 -7.1543 -7.0691 -7.0691 -7.0541 -7.0541 0.4501 0.4501 0.5022 0.5022 0.8144 0.8144 0.9037 0.9037 0.9796 0.9796 1.0630 1.0630 1.1364 1.1364 1.2109 1.2109 1.3209 1.3209 1.4267 1.4267 1.5561 1.5561 1.6787 1.6787 1.7957 1.7957 1.9119 1.9119 2.0178 2.0178 2.0804 2.0804 2.1742 2.1742 2.3626 2.3626 2.4007 2.4007 2.4879 2.4879 2.5373 2.5373 2.6832 2.6832 2.7393 2.7393 2.8401 2.8401 2.9053 2.9053 3.0291 3.0291 3.1493 3.1493 3.2742 3.2742 3.4103 3.4103 3.5352 3.5352 3.6411 3.6411 3.7371 3.7371 3.8902 3.8902 4.0467 4.0467 4.2185 4.2185 4.3517 4.3517 4.4403 4.4403 5.2390 5.2390 5.2834 5.2834 5.3378 5.3378 5.6674 5.6674 5.6859 5.6859 5.7758 5.7758 6.2032 6.2032 7.2486 7.2486 7.2926 7.2926 7.3556 7.3556 7.3754 7.3754 7.4364 7.4365 7.5165 7.5165 7.5668 7.5668 7.6295 7.6295 7.6665 7.6665 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 0.9952 0.9952 0.9815 0.9815 0.0668 0.0668 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 5.7399 ev ! total energy = -460.45597193 Ry Harris-Foulkes estimate = -460.45597193 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 41.86473773 Ry hartree contribution = 32.23757495 Ry xc contribution = -228.57243380 Ry ewald contribution = -305.98463326 Ry smearing contrib. (-TS) = -0.00121755 Ry convergence has been achieved in 15 iterations Writing output data file ZrI2.save init_run : 8.03s CPU 8.15s WALL ( 1 calls) electrons : 305.10s CPU 307.14s WALL ( 1 calls) Called by init_run: wfcinit : 7.60s CPU 7.67s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 268.86s CPU 270.57s WALL ( 15 calls) sum_band : 33.67s CPU 33.95s WALL ( 15 calls) v_of_rho : 0.17s CPU 0.19s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.16s CPU 0.18s WALL ( 16 calls) newd : 2.36s CPU 2.38s WALL ( 16 calls) mix_rho : 0.13s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.71s WALL ( 434 calls) cegterg : 259.10s CPU 260.72s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.07s CPU 3.03s WALL ( 210 calls) addusdens : 0.69s CPU 0.72s WALL ( 15 calls) Called by *egterg: h_psi : 170.33s CPU 171.90s WALL ( 1294 calls) s_psi : 14.42s CPU 14.45s WALL ( 1294 calls) g_psi : 0.22s CPU 0.22s WALL ( 1070 calls) cdiaghg : 53.78s CPU 53.96s WALL ( 1280 calls) cegterg:over : 10.26s CPU 10.28s WALL ( 1070 calls) cegterg:upda : 8.59s CPU 8.53s WALL ( 1070 calls) cegterg:last : 2.94s CPU 2.89s WALL ( 221 calls) cdiaghg:chol : 2.25s CPU 2.32s WALL ( 1280 calls) cdiaghg:inve : 1.85s CPU 1.79s WALL ( 1280 calls) cdiaghg:para : 3.84s CPU 3.93s WALL ( 2560 calls) Called by h_psi: h_psi:vloc : 142.65s CPU 144.21s WALL ( 1294 calls) h_psi:vnl : 27.23s CPU 27.24s WALL ( 1294 calls) add_vuspsi : 14.39s CPU 14.33s WALL ( 1294 calls) General routines calbec : 17.09s CPU 17.17s WALL ( 1504 calls) fft : 0.28s CPU 0.31s WALL ( 300 calls) fftw : 160.32s CPU 162.14s WALL ( 370860 calls) Parallel routines fft_scatter : 83.61s CPU 84.64s WALL ( 371160 calls) PWSCF : 5m22.44s CPU 5m26.43s WALL This run was terminated on: 1:39:51 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=