Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:10:52 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 50 42 11 3110 2441 337 Max 51 43 12 3117 2475 344 Sum 3627 3095 829 224135 176639 24501 bravais-lattice index = 14 lattice parameter (alat) = 12.1302 a.u. unit-cell volume = 4332.2819 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 12.130151 celldm(2)= 1.470011 celldm(3)= 1.651192 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 1.470011 0.000000 ) a(3) = ( 0.000000 0.000000 1.651192 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.680267 -0.000000 ) b(3) = ( 0.000000 0.000000 0.605623 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7350055 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8255959 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7350055 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8255959 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion 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 [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7350055 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8255959 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7350055 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8255959 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2018744), wk = 0.0740741 k( 3) = ( 0.0000000 0.2267557 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2267557 0.2018744), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2018744), wk = 0.1481481 k( 7) = ( 0.3333333 0.2267557 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2267557 0.2018744), wk = 0.2962963 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 = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 224135 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 176639 G-vectors FFT dimensions: ( 54, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 626, 164) NL pseudopotentials 2.60 Mb ( 313, 544) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3114) G-vector shells 0.01 Mb ( 1582) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.27 Mb ( 626, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.72 Mb ( 544, 2, 164) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 135.99112, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 66.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 3.9 total cpu time spent up to now is 28.0 secs total energy = -866.83974816 Ry Harris-Foulkes estimate = -866.98092127 Ry estimated scf accuracy < 0.22739971 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 3.5 total cpu time spent up to now is 40.9 secs total energy = -866.87443350 Ry Harris-Foulkes estimate = -866.92446635 Ry estimated scf accuracy < 0.08228376 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 2.1 total cpu time spent up to now is 52.0 secs total energy = -866.88063671 Ry Harris-Foulkes estimate = -866.90665676 Ry estimated scf accuracy < 0.13501328 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 4.0 total cpu time spent up to now is 64.2 secs total energy = -866.74754239 Ry Harris-Foulkes estimate = -867.02107946 Ry estimated scf accuracy < 17.00466678 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 3.0 total cpu time spent up to now is 75.6 secs total energy = -866.90052298 Ry Harris-Foulkes estimate = -866.90101905 Ry estimated scf accuracy < 0.00572920 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 7.0 total cpu time spent up to now is 87.7 secs total energy = -866.90101228 Ry Harris-Foulkes estimate = -866.90115518 Ry estimated scf accuracy < 0.00188480 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 3.0 total cpu time spent up to now is 98.9 secs total energy = -866.90017553 Ry Harris-Foulkes estimate = -866.90227601 Ry estimated scf accuracy < 0.10699564 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 3.0 total cpu time spent up to now is 110.1 secs total energy = -866.90121521 Ry Harris-Foulkes estimate = -866.90121678 Ry estimated scf accuracy < 0.00007525 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 119.6 secs total energy = -866.90121874 Ry Harris-Foulkes estimate = -866.90121895 Ry estimated scf accuracy < 0.00000248 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 131.0 secs total energy = -866.90121923 Ry Harris-Foulkes estimate = -866.90121925 Ry estimated scf accuracy < 0.00000272 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 139.8 secs total energy = -866.90121926 Ry Harris-Foulkes estimate = -866.90121927 Ry estimated scf accuracy < 0.00000052 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 1.0 total cpu time spent up to now is 148.6 secs total energy = -866.90121927 Ry Harris-Foulkes estimate = -866.90121927 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 157.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22093 PWs) bands (ev): -9.1437 -9.1437 -8.8836 -8.8836 -8.7984 -8.7984 -8.7007 -8.7007 -7.8919 -7.8919 -7.8575 -7.8575 -7.8413 -7.8413 -7.5951 -7.5951 -7.5865 -7.5865 -7.5846 -7.5846 -7.5740 -7.5740 -7.5733 -7.5733 -7.5502 -7.5502 -7.5424 -7.5424 -7.5420 -7.5420 -7.5102 -7.5102 -7.0057 -7.0057 -6.9725 -6.9725 -6.9275 -6.9275 -6.8668 -6.8668 -5.3977 -5.3977 -5.3925 -5.3925 -5.3922 -5.3922 -5.3890 -5.3890 -5.3876 -5.3876 -5.3816 -5.3816 -5.3796 -5.3796 -5.3796 -5.3796 -5.3733 -5.3733 -5.3595 -5.3595 -5.3552 -5.3552 -5.3458 -5.3458 -1.0761 -1.0761 -0.9442 -0.9442 -0.6741 -0.6741 -0.5929 -0.5929 -0.1207 -0.1207 -0.1079 -0.1079 -0.0466 -0.0466 0.2321 0.2321 0.4787 0.4787 0.9357 0.9357 1.2827 1.2827 1.3719 1.3719 1.4903 1.4903 1.5515 1.5515 1.7126 1.7126 1.8544 1.8544 1.8762 1.8762 2.1858 2.1858 2.3020 2.3020 2.3033 2.3033 2.3463 2.3463 2.4262 2.4262 2.4877 2.4877 2.7448 2.7448 2.7574 2.7574 2.9134 2.9134 2.9846 2.9846 3.1213 3.1213 3.1401 3.1401 3.3094 3.3094 3.4224 3.4224 3.5671 3.5671 3.6094 3.6094 3.6129 3.6129 3.7553 3.7553 3.8536 3.8536 5.4551 5.4551 5.6862 5.6862 5.7690 5.7690 6.0238 6.0238 6.3342 6.3342 6.7917 6.7917 7.1962 7.1962 7.3074 7.3074 7.4676 7.4676 7.7456 7.7456 7.8643 7.8643 8.2724 8.2724 8.3921 8.3922 8.6522 8.6523 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 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 0.2019 ( 22033 PWs) bands (ev): -9.0904 -9.0904 -8.9643 -8.9643 -8.7714 -8.7714 -8.7198 -8.7198 -7.8916 -7.8916 -7.8611 -7.8611 -7.7970 -7.7970 -7.6829 -7.6829 -7.5795 -7.5795 -7.5780 -7.5780 -7.5760 -7.5760 -7.5726 -7.5726 -7.5588 -7.5588 -7.5487 -7.5487 -7.4952 -7.4952 -7.4605 -7.4605 -6.9865 -6.9865 -6.9625 -6.9625 -6.9528 -6.9528 -6.8961 -6.8961 -5.3955 -5.3955 -5.3936 -5.3936 -5.3914 -5.3914 -5.3897 -5.3897 -5.3836 -5.3836 -5.3806 -5.3806 -5.3788 -5.3788 -5.3770 -5.3770 -5.3730 -5.3730 -5.3645 -5.3645 -5.3581 -5.3581 -5.3533 -5.3533 -0.9879 -0.9879 -0.9098 -0.9098 -0.6881 -0.6881 -0.6751 -0.6751 -0.2261 -0.2261 -0.1620 -0.1620 0.0694 0.0694 0.2139 0.2139 0.5886 0.5886 0.8343 0.8343 1.2209 1.2209 1.3588 1.3588 1.4223 1.4223 1.5249 1.5249 1.7388 1.7388 1.8845 1.8845 2.0557 2.0557 2.1640 2.1640 2.1885 2.1885 2.2295 2.2295 2.3259 2.3259 2.5220 2.5220 2.6184 2.6184 2.7496 2.7496 2.8444 2.8444 3.0087 3.0087 3.0592 3.0592 3.1278 3.1278 3.1709 3.1709 3.2261 3.2261 3.2952 3.2952 3.4331 3.4331 3.5536 3.5536 3.7221 3.7221 3.7333 3.7333 3.8647 3.8647 5.4453 5.4453 5.5993 5.5993 5.6714 5.6714 5.8707 5.8707 6.6523 6.6523 6.9610 6.9610 7.1390 7.1390 7.3558 7.3558 7.5817 7.5817 7.9309 7.9309 7.9532 7.9532 8.1599 8.1599 8.2923 8.2923 8.3870 8.3870 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 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 0.2268-0.0000 ( 22024 PWs) bands (ev): -9.0931 -9.0931 -8.9739 -8.9739 -8.7495 -8.7495 -8.7115 -8.7115 -7.9134 -7.9134 -7.9063 -7.9063 -7.7620 -7.7620 -7.6671 -7.6671 -7.5799 -7.5799 -7.5773 -7.5773 -7.5746 -7.5746 -7.5710 -7.5710 -7.5512 -7.5512 -7.5410 -7.5410 -7.5061 -7.5061 -7.4907 -7.4907 -7.0036 -7.0036 -6.9852 -6.9852 -6.9095 -6.9095 -6.8791 -6.8791 -5.3969 -5.3969 -5.3930 -5.3930 -5.3889 -5.3889 -5.3883 -5.3883 -5.3869 -5.3869 -5.3828 -5.3828 -5.3801 -5.3801 -5.3774 -5.3774 -5.3723 -5.3723 -5.3677 -5.3677 -5.3564 -5.3564 -5.3482 -5.3482 -0.9965 -0.9965 -0.7921 -0.7921 -0.7604 -0.7604 -0.6019 -0.6019 -0.1816 -0.1816 -0.0984 -0.0984 -0.0621 -0.0621 0.0230 0.0230 0.6174 0.6174 0.9016 0.9016 1.3031 1.3031 1.3827 1.3827 1.5073 1.5073 1.5560 1.5560 1.7467 1.7467 1.8212 1.8212 1.8930 1.8930 2.0776 2.0776 2.1667 2.1667 2.2656 2.2656 2.3773 2.3773 2.4245 2.4245 2.5362 2.5362 2.6879 2.6879 2.8209 2.8209 3.0028 3.0028 3.0150 3.0150 3.1547 3.1547 3.2914 3.2914 3.3177 3.3177 3.3815 3.3815 3.4877 3.4877 3.5662 3.5662 3.6157 3.6157 3.7730 3.7730 3.9561 3.9561 5.3430 5.3430 5.4817 5.4817 5.6845 5.6845 5.8257 5.8257 6.5582 6.5582 7.0671 7.0671 7.1371 7.1371 7.3942 7.3942 7.5005 7.5005 7.7942 7.7942 8.0013 8.0013 8.0860 8.0860 8.2065 8.2065 8.4976 8.4977 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 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 0.2268 0.2019 ( 22089 PWs) bands (ev): -9.0533 -9.0533 -8.9864 -8.9864 -8.7713 -8.7713 -8.7410 -8.7410 -7.8916 -7.8916 -7.8658 -7.8658 -7.7885 -7.7885 -7.7285 -7.7285 -7.5767 -7.5767 -7.5760 -7.5760 -7.5740 -7.5740 -7.5723 -7.5723 -7.5495 -7.5495 -7.5439 -7.5439 -7.4734 -7.4734 -7.4561 -7.4561 -6.9799 -6.9799 -6.9694 -6.9694 -6.9363 -6.9363 -6.9077 -6.9077 -5.3952 -5.3952 -5.3939 -5.3939 -5.3918 -5.3918 -5.3899 -5.3899 -5.3851 -5.3851 -5.3840 -5.3840 -5.3780 -5.3780 -5.3764 -5.3764 -5.3735 -5.3735 -5.3702 -5.3702 -5.3558 -5.3558 -5.3510 -5.3510 -0.9512 -0.9512 -0.8388 -0.8388 -0.7825 -0.7825 -0.7375 -0.7375 -0.1837 -0.1837 -0.0853 -0.0853 0.1058 0.1058 0.1790 0.1790 0.6898 0.6898 0.8393 0.8393 1.2307 1.2307 1.2953 1.2953 1.3833 1.3833 1.5484 1.5484 1.6684 1.6684 1.7460 1.7460 1.9465 1.9465 1.9988 1.9988 2.1830 2.1830 2.3933 2.3933 2.4408 2.4408 2.5793 2.5793 2.6471 2.6471 2.6984 2.6984 2.8325 2.8325 2.9600 2.9600 3.0392 3.0392 3.0992 3.0992 3.1831 3.1831 3.2616 3.2616 3.3048 3.3048 3.4274 3.4274 3.5703 3.5703 3.6886 3.6886 3.8003 3.8003 3.8788 3.8788 5.4725 5.4725 5.6242 5.6242 5.7302 5.7302 5.9328 5.9328 6.6062 6.6062 6.8685 6.8685 7.0133 7.0133 7.1748 7.1748 7.6615 7.6615 7.8271 7.8271 7.9975 7.9976 8.1130 8.1130 8.2242 8.2242 8.4887 8.4887 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 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 = 0.3333-0.0000-0.0000 ( 22104 PWs) bands (ev): -9.0537 -9.0537 -8.8799 -8.8799 -8.8335 -8.8335 -8.7413 -8.7413 -7.8625 -7.8625 -7.8481 -7.8481 -7.7830 -7.7830 -7.6728 -7.6728 -7.5909 -7.5909 -7.5896 -7.5896 -7.5785 -7.5785 -7.5711 -7.5711 -7.5681 -7.5681 -7.5564 -7.5564 -7.5213 -7.5213 -7.5052 -7.5052 -7.0000 -7.0000 -6.9841 -6.9841 -6.9161 -6.9161 -6.8836 -6.8836 -5.3939 -5.3939 -5.3906 -5.3906 -5.3882 -5.3882 -5.3873 -5.3873 -5.3861 -5.3861 -5.3844 -5.3844 -5.3773 -5.3773 -5.3771 -5.3771 -5.3724 -5.3724 -5.3605 -5.3605 -5.3477 -5.3477 -5.3441 -5.3441 -1.2034 -1.2034 -0.9974 -0.9974 -0.9424 -0.9424 -0.5750 -0.5750 -0.4727 -0.4727 -0.2221 -0.2221 -0.1772 -0.1772 -0.1520 -0.1520 0.9015 0.9015 1.0453 1.0453 1.1420 1.1420 1.2272 1.2272 1.5772 1.5772 1.6740 1.6740 1.7745 1.7745 1.8927 1.8927 2.1734 2.1734 2.3191 2.3191 2.4145 2.4145 2.4875 2.4875 2.5342 2.5342 2.6527 2.6527 2.6994 2.6994 2.7901 2.7901 2.8220 2.8220 2.9182 2.9182 3.0240 3.0240 3.1125 3.1125 3.2929 3.2929 3.3876 3.3876 3.4118 3.4118 3.5068 3.5068 3.5741 3.5741 3.6282 3.6282 3.7364 3.7364 3.8585 3.8585 5.5542 5.5542 5.6616 5.6616 5.8316 5.8316 5.9967 5.9967 6.5541 6.5541 6.7009 6.7009 7.0915 7.0915 7.3750 7.3750 7.5978 7.5978 7.6922 7.6922 8.0929 8.0929 8.2311 8.2311 8.4347 8.4347 8.7165 8.7165 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 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 = 0.3333-0.0000 0.2019 ( 22081 PWs) bands (ev): -9.0068 -9.0068 -8.8990 -8.8990 -8.8464 -8.8464 -8.7761 -8.7761 -7.8559 -7.8559 -7.8173 -7.8173 -7.7967 -7.7967 -7.7235 -7.7235 -7.5845 -7.5845 -7.5802 -7.5802 -7.5779 -7.5779 -7.5717 -7.5717 -7.5544 -7.5544 -7.5411 -7.5411 -7.5131 -7.5131 -7.4874 -7.4874 -6.9823 -6.9823 -6.9706 -6.9706 -6.9415 -6.9415 -6.9115 -6.9115 -5.3930 -5.3930 -5.3896 -5.3896 -5.3882 -5.3882 -5.3866 -5.3866 -5.3838 -5.3838 -5.3828 -5.3828 -5.3787 -5.3787 -5.3739 -5.3739 -5.3697 -5.3697 -5.3620 -5.3620 -5.3544 -5.3544 -5.3520 -5.3520 -1.1219 -1.1219 -0.9700 -0.9700 -0.9461 -0.9461 -0.7485 -0.7485 -0.3632 -0.3632 -0.2186 -0.2186 -0.1906 -0.1906 -0.1184 -0.1184 0.8488 0.8488 0.9655 0.9655 1.0598 1.0598 1.1398 1.1398 1.5003 1.5003 1.6687 1.6687 1.8826 1.8826 1.9806 1.9806 2.2084 2.2084 2.2691 2.2691 2.3732 2.3732 2.5222 2.5222 2.5908 2.5908 2.6696 2.6696 2.7838 2.7838 2.8823 2.8823 2.9377 2.9377 2.9925 2.9925 3.1042 3.1042 3.1291 3.1291 3.2270 3.2270 3.2657 3.2657 3.3355 3.3355 3.5000 3.5000 3.5520 3.5520 3.6584 3.6584 3.6877 3.6877 3.8532 3.8532 5.5477 5.5477 5.6585 5.6585 5.7071 5.7071 5.8422 5.8422 6.7535 6.7535 6.8719 6.8719 7.0316 7.0316 7.4130 7.4130 7.7336 7.7336 7.9171 7.9171 8.0578 8.0578 8.1988 8.1988 8.3670 8.3671 8.5302 8.5302 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 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 0.2268-0.0000 ( 22109 PWs) bands (ev): -9.0177 -9.0177 -8.9381 -8.9381 -8.7941 -8.7941 -8.7554 -8.7554 -7.8836 -7.8836 -7.8716 -7.8716 -7.7633 -7.7633 -7.7120 -7.7120 -7.5888 -7.5888 -7.5812 -7.5812 -7.5747 -7.5747 -7.5731 -7.5731 -7.5651 -7.5651 -7.5485 -7.5485 -7.4949 -7.4949 -7.4831 -7.4831 -6.9968 -6.9968 -6.9842 -6.9842 -6.9177 -6.9177 -6.8955 -6.8955 -5.3939 -5.3939 -5.3908 -5.3908 -5.3874 -5.3874 -5.3859 -5.3859 -5.3849 -5.3849 -5.3817 -5.3817 -5.3766 -5.3766 -5.3751 -5.3751 -5.3696 -5.3696 -5.3632 -5.3632 -5.3568 -5.3568 -5.3497 -5.3497 -1.0867 -1.0867 -0.9508 -0.9508 -0.9010 -0.9010 -0.7713 -0.7713 -0.4478 -0.4478 -0.3267 -0.3267 -0.1102 -0.1102 -0.0839 -0.0839 0.9135 0.9135 0.9717 0.9717 1.2011 1.2011 1.3069 1.3069 1.5838 1.5838 1.6623 1.6623 1.7918 1.7918 1.9614 1.9614 2.0099 2.0099 2.2377 2.2377 2.3463 2.3463 2.3864 2.3864 2.5390 2.5390 2.6135 2.6135 2.6866 2.6866 2.7455 2.7455 2.7841 2.7841 2.8660 2.8660 2.9705 2.9705 3.0758 3.0758 3.2260 3.2260 3.3184 3.3184 3.4772 3.4772 3.5493 3.5493 3.6934 3.6934 3.7729 3.7729 3.8988 3.8988 3.9744 3.9744 5.4895 5.4895 5.5792 5.5792 5.7403 5.7403 5.8624 5.8624 6.7338 6.7338 6.9625 6.9625 7.1660 7.1660 7.3891 7.3891 7.7384 7.7384 7.8807 7.8807 8.0575 8.0575 8.2517 8.2517 8.4082 8.4083 8.5274 8.5276 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 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 0.2268 0.2019 ( 22081 PWs) bands (ev): -8.9803 -8.9803 -8.9279 -8.9279 -8.8239 -8.8239 -8.7907 -8.7907 -7.8639 -7.8639 -7.8418 -7.8418 -7.7912 -7.7912 -7.7561 -7.7561 -7.5819 -7.5819 -7.5800 -7.5800 -7.5748 -7.5748 -7.5722 -7.5722 -7.5439 -7.5439 -7.5355 -7.5355 -7.4926 -7.4926 -7.4782 -7.4782 -6.9753 -6.9753 -6.9687 -6.9687 -6.9371 -6.9371 -6.9187 -6.9187 -5.3934 -5.3934 -5.3914 -5.3914 -5.3891 -5.3891 -5.3877 -5.3877 -5.3820 -5.3820 -5.3803 -5.3803 -5.3781 -5.3781 -5.3746 -5.3746 -5.3680 -5.3680 -5.3641 -5.3641 -5.3586 -5.3586 -5.3534 -5.3534 -1.0580 -1.0580 -0.9652 -0.9652 -0.9534 -0.9534 -0.8713 -0.8713 -0.3268 -0.3268 -0.2458 -0.2458 -0.1019 -0.1019 -0.0790 -0.0790 0.9669 0.9669 1.0246 1.0246 1.2360 1.2360 1.3055 1.3055 1.5008 1.5008 1.5892 1.5892 1.7180 1.7180 1.8128 1.8128 1.9479 1.9479 2.1113 2.1113 2.2504 2.2504 2.3492 2.3492 2.5280 2.5280 2.6508 2.6508 2.7326 2.7326 2.7625 2.7625 2.9569 2.9569 3.0010 3.0010 3.1119 3.1119 3.1484 3.1484 3.2261 3.2261 3.3051 3.3051 3.4417 3.4417 3.5507 3.5507 3.6975 3.6975 3.7920 3.7920 3.8741 3.8741 3.9274 3.9274 5.5828 5.5828 5.6884 5.6884 5.7556 5.7556 5.8731 5.8731 6.7359 6.7359 6.8745 6.8745 7.0418 7.0418 7.2334 7.2334 7.7176 7.7176 7.8584 7.8584 8.0129 8.0129 8.1231 8.1231 8.5533 8.5533 8.7155 8.7155 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 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 4.8249 ev ! total energy = -866.90121927 Ry Harris-Foulkes estimate = -866.90121927 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -175.02441115 Ry hartree contribution = 157.85482566 Ry xc contribution = -317.63425823 Ry ewald contribution = -532.09737554 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file TlI3.save init_run : 3.67s CPU 3.80s WALL ( 1 calls) electrons : 151.06s CPU 152.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.17s CPU 3.21s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 127.06s CPU 127.86s WALL ( 14 calls) sum_band : 20.90s CPU 21.04s WALL ( 14 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.14s CPU 0.14s WALL ( 14 calls) newd : 2.86s CPU 2.91s WALL ( 14 calls) mix_rho : 0.12s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 232 calls) cegterg : 121.38s CPU 122.15s WALL ( 112 calls) Called by sum_band: sum_band:bec : 2.25s CPU 2.25s WALL ( 112 calls) addusdens : 1.24s CPU 1.25s WALL ( 14 calls) Called by *egterg: h_psi : 80.78s CPU 81.48s WALL ( 445 calls) s_psi : 10.72s CPU 10.74s WALL ( 445 calls) g_psi : 0.11s CPU 0.10s WALL ( 325 calls) cdiaghg : 19.76s CPU 19.79s WALL ( 429 calls) cegterg:over : 4.73s CPU 4.75s WALL ( 325 calls) cegterg:upda : 3.24s CPU 3.30s WALL ( 325 calls) cegterg:last : 1.56s CPU 1.56s WALL ( 112 calls) cdiaghg:chol : 0.82s CPU 0.83s WALL ( 429 calls) cdiaghg:inve : 0.63s CPU 0.67s WALL ( 429 calls) cdiaghg:para : 1.48s CPU 1.42s WALL ( 858 calls) Called by h_psi: h_psi:vloc : 64.24s CPU 64.84s WALL ( 445 calls) h_psi:vnl : 16.38s CPU 16.43s WALL ( 445 calls) add_vuspsi : 8.62s CPU 8.66s WALL ( 445 calls) General routines calbec : 10.99s CPU 11.01s WALL ( 557 calls) fft : 0.42s CPU 0.45s WALL ( 428 calls) ffts : 0.12s CPU 0.13s WALL ( 112 calls) fftw : 74.73s CPU 75.43s WALL ( 214672 calls) interpolate : 0.22s CPU 0.23s WALL ( 112 calls) Parallel routines fft_scatter : 44.58s CPU 44.97s WALL ( 215212 calls) PWSCF : 2m42.52s CPU 2m44.90s WALL This run was terminated on: 2:13:37 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=