Program PWSCF v.5.4.0 starts on 29Mar2017 at 6: 0:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 53 14 2828 2771 382 Max 55 54 15 2838 2790 388 Sum 3887 3843 1031 204073 200253 27743 bravais-lattice index = 14 lattice parameter (alat) = 12.4140 a.u. unit-cell volume = 2071.6636 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 12.413997 celldm(2)= 1.000000 celldm(3)= 1.107744 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.210643 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.210643 0.977563 0.000000 ) a(3) = ( 0.000000 0.000000 1.107744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.215478 -0.000000 ) b(2) = ( 0.000000 1.022952 -0.000000 ) b(3) = ( 0.000000 0.000000 0.902735 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) I 7.00 126.90450 I( 1.00) Ti 12.00 47.86700 Ti( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5538722 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.3009118), wk = 0.0740741 k( 3) = ( 0.0000000 0.3409840 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3409840 0.3009118), wk = 0.1481481 k( 5) = ( 0.3333333 0.0718260 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0718260 0.3009118), wk = 0.1481481 k( 7) = ( 0.3333333 0.4128100 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4128100 0.3009118), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2691580 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2691580 0.3009118), wk = 0.1481481 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 = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 204073 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 200253 G-vectors FFT dimensions: ( 72, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.75 Mb ( 698, 164) NL pseudopotentials 2.13 Mb ( 349, 400) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2829) G-vector shells 0.01 Mb ( 1441) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.99 Mb ( 698, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.00 Mb ( 400, 2, 164) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.77580, renormalised to 136.00000 Starting wfc are 144 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 7.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 36.4 secs total energy = -812.93040614 Ry Harris-Foulkes estimate = -819.73915938 Ry estimated scf accuracy < 8.72092056 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.5 total cpu time spent up to now is 63.3 secs total energy = -806.38646431 Ry Harris-Foulkes estimate = -824.06843339 Ry estimated scf accuracy < 59.70601645 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 6.1 total cpu time spent up to now is 84.4 secs total energy = -816.76293049 Ry Harris-Foulkes estimate = -819.14491991 Ry estimated scf accuracy < 6.49061556 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-03, avg # of iterations = 2.1 total cpu time spent up to now is 96.9 secs total energy = -817.21974618 Ry Harris-Foulkes estimate = -817.44749277 Ry estimated scf accuracy < 1.56256772 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 7.6 total cpu time spent up to now is 117.8 secs total energy = -817.47263993 Ry Harris-Foulkes estimate = -817.55694640 Ry estimated scf accuracy < 0.52977010 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.7 total cpu time spent up to now is 130.8 secs total energy = -817.41788655 Ry Harris-Foulkes estimate = -817.50781271 Ry estimated scf accuracy < 0.33317083 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 7.2 total cpu time spent up to now is 150.3 secs total energy = -817.44940855 Ry Harris-Foulkes estimate = -817.47233137 Ry estimated scf accuracy < 0.07735124 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 2.5 total cpu time spent up to now is 164.0 secs total energy = -817.45357085 Ry Harris-Foulkes estimate = -817.45810018 Ry estimated scf accuracy < 0.01077864 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-06, avg # of iterations = 5.7 total cpu time spent up to now is 189.5 secs total energy = -817.45974532 Ry Harris-Foulkes estimate = -817.46185271 Ry estimated scf accuracy < 0.00782541 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-06, avg # of iterations = 2.1 total cpu time spent up to now is 201.8 secs total energy = -817.46005708 Ry Harris-Foulkes estimate = -817.46030766 Ry estimated scf accuracy < 0.00123503 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-07, avg # of iterations = 4.9 total cpu time spent up to now is 219.9 secs total energy = -817.46049682 Ry Harris-Foulkes estimate = -817.46060260 Ry estimated scf accuracy < 0.00027080 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 3.2 total cpu time spent up to now is 234.1 secs total energy = -817.46051281 Ry Harris-Foulkes estimate = -817.46053292 Ry estimated scf accuracy < 0.00005607 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 4.3 total cpu time spent up to now is 254.2 secs total energy = -817.46053545 Ry Harris-Foulkes estimate = -817.46055625 Ry estimated scf accuracy < 0.00006617 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 267.3 secs total energy = -817.46053441 Ry Harris-Foulkes estimate = -817.46053914 Ry estimated scf accuracy < 0.00001612 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 4.0 total cpu time spent up to now is 285.9 secs total energy = -817.46054087 Ry Harris-Foulkes estimate = -817.46054092 Ry estimated scf accuracy < 0.00000110 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-10, avg # of iterations = 3.2 total cpu time spent up to now is 301.1 secs total energy = -817.46054047 Ry Harris-Foulkes estimate = -817.46054107 Ry estimated scf accuracy < 0.00000156 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-10, avg # of iterations = 3.2 total cpu time spent up to now is 314.9 secs total energy = -817.46054070 Ry Harris-Foulkes estimate = -817.46054071 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-11, avg # of iterations = 4.1 total cpu time spent up to now is 336.1 secs total energy = -817.46054074 Ry Harris-Foulkes estimate = -817.46054075 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-11, avg # of iterations = 1.2 total cpu time spent up to now is 347.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25051 PWs) bands (ev): -51.9512 -51.9512 -51.9475 -51.9475 -28.6990 -28.6990 -28.6692 -28.6692 -28.0729 -28.0729 -28.0391 -28.0391 -28.0335 -28.0335 -27.9899 -27.9899 -16.1398 -16.1398 -15.7997 -15.7997 -15.5800 -15.5800 -15.4308 -15.4308 -13.7778 -13.7778 -13.5760 -13.5760 -13.2194 -13.2194 -13.1227 -13.1227 -13.0803 -13.0803 -13.0142 -13.0142 -12.9728 -12.9728 -12.9536 -12.9536 -11.9230 -11.9230 -11.1697 -11.1697 -7.2687 -7.2687 -6.5403 -6.5403 -6.4882 -6.4882 -5.9529 -5.9529 -2.2682 -2.2682 -1.9851 -1.9851 -1.8609 -1.8609 -1.7239 -1.7239 -1.5583 -1.5583 -1.4386 -1.4386 -1.3872 -1.3872 -1.1468 -1.1468 -0.0172 -0.0172 0.1730 0.1730 0.2048 0.2048 0.2984 0.2984 0.7304 0.7304 1.0514 1.0514 1.3625 1.3625 1.5010 1.5010 1.5771 1.5771 1.6556 1.6556 1.7304 1.7304 1.8301 1.8301 2.0612 2.0612 2.3393 2.3393 2.3773 2.3773 2.4860 2.4860 2.6291 2.6291 2.6826 2.6826 2.7027 2.7027 2.7348 2.7348 2.8503 2.8503 2.9098 2.9098 2.9618 2.9618 3.0226 3.0226 3.1425 3.1425 3.2251 3.2251 3.2280 3.2280 3.2728 3.2728 3.3860 3.3860 3.6792 3.6792 3.7536 3.7536 3.7842 3.7842 4.0945 4.0945 4.3913 4.3913 7.4086 7.4086 7.4500 7.4500 7.5848 7.5848 7.6352 7.6352 7.7384 7.7384 7.8782 7.8782 7.9708 7.9708 8.2913 8.2913 8.6528 8.6528 8.7950 8.7950 8.8458 8.8458 9.1194 9.1194 9.2260 9.2260 9.7862 9.7862 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 0.3009 ( 25029 PWs) bands (ev): -51.9503 -51.9503 -51.9485 -51.9485 -28.6908 -28.6908 -28.6760 -28.6760 -28.0581 -28.0581 -28.0413 -28.0413 -28.0304 -28.0304 -28.0078 -28.0078 -16.0245 -16.0245 -15.7514 -15.7514 -15.7177 -15.7177 -15.5349 -15.5349 -13.5863 -13.5863 -13.4763 -13.4763 -13.2995 -13.2995 -13.2655 -13.2655 -13.0706 -13.0706 -13.0329 -13.0329 -12.9611 -12.9611 -12.9535 -12.9535 -11.7445 -11.7445 -11.3685 -11.3685 -7.0870 -7.0870 -6.7223 -6.7223 -6.3671 -6.3671 -6.0978 -6.0978 -2.0827 -2.0827 -1.8845 -1.8845 -1.7649 -1.7649 -1.6346 -1.6346 -1.5332 -1.5332 -1.4145 -1.4145 -1.3116 -1.3116 -1.2145 -1.2145 -0.7115 -0.7115 -0.3887 -0.3887 0.2190 0.2190 0.2707 0.2707 1.0265 1.0265 1.2152 1.2152 1.3120 1.3120 1.4352 1.4352 1.5477 1.5477 1.6147 1.6147 1.6369 1.6369 2.1973 2.1973 2.2204 2.2204 2.3399 2.3399 2.3783 2.3783 2.6042 2.6042 2.7149 2.7149 2.7970 2.7970 2.8199 2.8199 2.8625 2.8625 2.9184 2.9184 2.9437 2.9437 2.9865 2.9865 3.0665 3.0665 3.1101 3.1101 3.1963 3.1963 3.2664 3.2664 3.2732 3.2732 3.3019 3.3019 3.3115 3.3115 3.7683 3.7683 3.7785 3.7785 4.1828 4.1828 4.3575 4.3575 7.2595 7.2595 7.4041 7.4041 7.5357 7.5357 7.6009 7.6010 7.7500 7.7500 7.8126 7.8126 8.0234 8.0234 8.3400 8.3400 8.5209 8.5209 8.6078 8.6078 8.7803 8.7803 8.8741 8.8741 9.5243 9.5243 9.9000 9.9000 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 0.3410-0.0000 ( 25055 PWs) bands (ev): -51.9512 -51.9512 -51.9475 -51.9475 -28.6991 -28.6990 -28.6693 -28.6693 -28.0729 -28.0729 -28.0392 -28.0392 -28.0335 -28.0335 -27.9900 -27.9900 -16.0494 -16.0488 -15.8606 -15.8599 -15.5672 -15.5663 -15.4845 -15.4837 -13.7189 -13.7168 -13.5410 -13.5371 -13.2222 -13.2189 -13.1634 -13.1534 -13.1110 -13.0895 -13.0423 -13.0182 -13.0091 -12.9902 -12.9675 -12.9631 -11.9269 -11.9268 -11.1725 -11.1724 -7.1618 -7.1608 -6.7581 -6.7569 -6.3640 -6.3636 -6.0278 -6.0271 -2.1870 -2.1591 -1.9967 -1.9038 -1.8306 -1.7808 -1.6627 -1.5871 -1.4841 -1.4754 -1.2101 -1.1718 -1.1058 -1.0989 -0.9491 -0.9360 -0.3939 -0.3812 -0.1975 -0.1837 0.2352 0.2424 0.2936 0.3053 0.5514 0.5671 1.0303 1.0396 1.2021 1.2041 1.4969 1.5003 1.5700 1.5721 1.6470 1.6500 1.7214 1.7294 1.7690 1.7734 1.9865 1.9904 2.2023 2.2152 2.3390 2.3430 2.4599 2.4704 2.5389 2.5525 2.6541 2.6549 2.7449 2.7457 2.8485 2.8575 2.8812 2.8889 2.9835 2.9938 3.0351 3.0482 3.1058 3.1098 3.1194 3.1264 3.2818 3.2919 3.3098 3.3119 3.3695 3.3744 3.4857 3.4908 3.5906 3.5928 3.6741 3.6777 3.7264 3.7285 3.8834 3.8859 3.9369 3.9426 7.2873 7.3337 7.4362 7.4639 7.5766 7.5843 7.6631 7.6694 7.9313 7.9949 8.0411 8.1144 8.2328 8.2370 8.5512 8.6056 8.7342 8.7650 8.7882 8.8713 8.9455 9.0523 9.1396 9.1807 9.2552 9.3067 9.7048 9.7521 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 0.3410 0.3009 ( 25021 PWs) bands (ev): -51.9503 -51.9503 -51.9485 -51.9485 -28.6909 -28.6909 -28.6760 -28.6760 -28.0582 -28.0582 -28.0413 -28.0413 -28.0304 -28.0304 -28.0078 -28.0078 -15.9447 -15.9441 -15.7811 -15.7803 -15.7024 -15.7016 -15.5962 -15.5954 -13.5597 -13.5567 -13.4620 -13.4570 -13.3021 -13.2969 -13.2739 -13.2698 -13.0762 -13.0735 -13.0484 -13.0353 -13.0009 -12.9927 -12.9759 -12.9736 -11.7469 -11.7468 -11.3705 -11.3705 -6.9619 -6.9610 -6.6106 -6.6096 -6.5473 -6.5468 -6.2360 -6.2354 -2.0092 -1.9873 -1.8230 -1.7970 -1.7287 -1.6988 -1.5885 -1.5600 -1.5144 -1.4905 -1.2439 -1.1993 -1.0969 -1.0698 -0.9113 -0.9031 -0.6574 -0.6527 -0.3699 -0.3359 -0.1629 -0.1359 -0.0126 -0.0043 0.9904 0.9938 1.0835 1.0887 1.2185 1.2239 1.3567 1.3607 1.4999 1.5047 1.5972 1.6027 1.7266 1.7295 2.0232 2.0289 2.1089 2.1137 2.2412 2.2482 2.4173 2.4224 2.5024 2.5052 2.5880 2.5918 2.7052 2.7136 2.7808 2.7855 2.8548 2.8632 2.9323 2.9346 3.0607 3.0628 3.1233 3.1289 3.1829 3.1914 3.2081 3.2174 3.2386 3.2438 3.2680 3.2723 3.3256 3.3283 3.4265 3.4310 3.4765 3.4802 3.6359 3.6367 3.6698 3.6728 3.8620 3.8645 3.9190 3.9225 7.3801 7.3884 7.4282 7.4543 7.5490 7.5608 7.7840 7.8103 7.8864 7.8956 8.0174 8.0706 8.1842 8.2110 8.4298 8.5111 8.5911 8.6184 8.6981 8.7338 8.9960 9.0146 9.1109 9.1238 9.3968 9.4102 9.7012 9.7371 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 0.0718-0.0000 ( 25055 PWs) bands (ev): -51.9512 -51.9512 -51.9475 -51.9475 -28.6991 -28.6990 -28.6693 -28.6693 -28.0729 -28.0729 -28.0392 -28.0392 -28.0335 -28.0335 -27.9900 -27.9900 -16.0494 -16.0488 -15.8606 -15.8599 -15.5672 -15.5663 -15.4845 -15.4837 -13.7189 -13.7167 -13.5410 -13.5371 -13.2222 -13.2189 -13.1634 -13.1534 -13.1109 -13.0895 -13.0423 -13.0182 -13.0091 -12.9902 -12.9675 -12.9631 -11.9269 -11.9268 -11.1725 -11.1724 -7.1618 -7.1608 -6.7581 -6.7569 -6.3640 -6.3636 -6.0278 -6.0271 -2.1870 -2.1591 -1.9967 -1.9038 -1.8306 -1.7808 -1.6627 -1.5871 -1.4841 -1.4754 -1.2101 -1.1718 -1.1058 -1.0989 -0.9491 -0.9360 -0.3939 -0.3812 -0.1975 -0.1837 0.2352 0.2424 0.2936 0.3053 0.5514 0.5671 1.0303 1.0396 1.2021 1.2041 1.4970 1.5003 1.5700 1.5721 1.6470 1.6501 1.7214 1.7294 1.7690 1.7734 1.9865 1.9904 2.2023 2.2152 2.3390 2.3430 2.4599 2.4704 2.5389 2.5525 2.6541 2.6549 2.7449 2.7457 2.8485 2.8575 2.8812 2.8889 2.9835 2.9938 3.0351 3.0482 3.1058 3.1098 3.1195 3.1264 3.2818 3.2919 3.3098 3.3119 3.3694 3.3744 3.4857 3.4909 3.5906 3.5928 3.6741 3.6778 3.7264 3.7285 3.8834 3.8859 3.9369 3.9426 7.2873 7.3337 7.4362 7.4639 7.5766 7.5843 7.6631 7.6694 7.9313 7.9949 8.0411 8.1144 8.2328 8.2370 8.5512 8.6056 8.7342 8.7650 8.7882 8.8713 8.9455 9.0523 9.1396 9.1807 9.2552 9.3067 9.7048 9.7521 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 0.0718 0.3009 ( 25021 PWs) bands (ev): -51.9503 -51.9503 -51.9485 -51.9485 -28.6909 -28.6909 -28.6760 -28.6760 -28.0582 -28.0582 -28.0413 -28.0413 -28.0304 -28.0304 -28.0078 -28.0078 -15.9447 -15.9441 -15.7811 -15.7803 -15.7024 -15.7016 -15.5962 -15.5954 -13.5597 -13.5567 -13.4620 -13.4570 -13.3021 -13.2969 -13.2739 -13.2698 -13.0761 -13.0735 -13.0484 -13.0353 -13.0009 -12.9927 -12.9759 -12.9736 -11.7469 -11.7468 -11.3705 -11.3705 -6.9619 -6.9610 -6.6106 -6.6096 -6.5473 -6.5468 -6.2360 -6.2354 -2.0092 -1.9873 -1.8230 -1.7970 -1.7287 -1.6988 -1.5885 -1.5600 -1.5144 -1.4905 -1.2439 -1.1993 -1.0969 -1.0698 -0.9113 -0.9031 -0.6574 -0.6527 -0.3699 -0.3359 -0.1629 -0.1359 -0.0126 -0.0043 0.9904 0.9938 1.0835 1.0887 1.2185 1.2239 1.3567 1.3607 1.4999 1.5047 1.5972 1.6027 1.7266 1.7295 2.0232 2.0289 2.1089 2.1137 2.2412 2.2482 2.4173 2.4224 2.5024 2.5052 2.5880 2.5918 2.7052 2.7136 2.7808 2.7855 2.8548 2.8632 2.9323 2.9346 3.0607 3.0628 3.1233 3.1289 3.1829 3.1914 3.2081 3.2174 3.2386 3.2438 3.2680 3.2723 3.3256 3.3283 3.4265 3.4310 3.4765 3.4802 3.6359 3.6367 3.6698 3.6728 3.8620 3.8645 3.9190 3.9225 7.3801 7.3884 7.4282 7.4543 7.5490 7.5608 7.7840 7.8103 7.8864 7.8956 8.0174 8.0706 8.1842 8.2110 8.4298 8.5111 8.5911 8.6184 8.6981 8.7338 8.9960 9.0146 9.1109 9.1238 9.3968 9.4102 9.7012 9.7371 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 0.4128-0.0000 ( 25014 PWs) bands (ev): -51.9512 -51.9512 -51.9475 -51.9475 -28.6991 -28.6991 -28.6693 -28.6693 -28.0729 -28.0729 -28.0393 -28.0393 -28.0336 -28.0336 -27.9900 -27.9900 -15.9673 -15.9667 -15.8946 -15.8940 -15.5571 -15.5562 -15.5400 -15.5390 -13.6182 -13.6138 -13.5389 -13.5347 -13.2880 -13.2721 -13.1903 -13.1756 -13.1427 -13.1321 -13.0939 -13.0852 -13.0022 -12.9956 -12.9206 -12.9114 -11.9337 -11.9334 -11.1752 -11.1750 -7.2581 -7.2567 -6.7714 -6.7710 -6.3407 -6.3405 -5.8733 -5.8728 -2.1128 -2.0362 -1.9124 -1.8634 -1.8104 -1.8003 -1.5875 -1.5630 -1.3861 -1.3606 -1.1586 -1.1491 -1.0313 -1.0060 -0.8702 -0.8545 -0.6003 -0.5977 -0.2669 -0.2631 0.3153 0.3342 0.4212 0.4352 0.4986 0.5166 0.9873 0.9943 1.0197 1.0234 1.3005 1.3016 1.4236 1.4257 1.6015 1.6037 1.7241 1.7248 1.8096 1.8190 1.9168 1.9213 2.1506 2.1543 2.2407 2.2571 2.3404 2.3532 2.5366 2.5455 2.6307 2.6325 2.7277 2.7315 2.7389 2.7400 2.9011 2.9058 3.0242 3.0253 3.0838 3.0851 3.1116 3.1191 3.1865 3.1877 3.3709 3.3715 3.3787 3.3794 3.5110 3.5155 3.5563 3.5571 3.5932 3.5949 3.6621 3.6668 3.7006 3.7008 3.7593 3.7648 3.9844 3.9937 7.2210 7.2404 7.3073 7.3187 7.4594 7.4669 7.8002 7.8049 8.0575 8.0784 8.3174 8.3577 8.4222 8.4561 8.5266 8.5502 8.5555 8.6133 8.8195 8.8562 8.8997 8.9584 9.1470 9.1819 9.3558 9.3833 9.7068 9.7423 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 0.4128 0.3009 ( 25019 PWs) bands (ev): -51.9503 -51.9503 -51.9485 -51.9485 -28.6909 -28.6909 -28.6760 -28.6760 -28.0582 -28.0582 -28.0414 -28.0414 -28.0305 -28.0305 -28.0078 -28.0078 -15.8772 -15.8765 -15.8140 -15.8133 -15.6742 -15.6734 -15.6378 -15.6369 -13.5319 -13.5277 -13.4322 -13.4279 -13.3653 -13.3589 -13.2473 -13.2442 -13.1458 -13.1365 -13.1080 -13.1057 -12.9748 -12.9743 -12.9383 -12.9320 -11.7512 -11.7510 -11.3731 -11.3730 -7.0435 -7.0423 -6.5865 -6.5859 -6.5644 -6.5639 -6.1169 -6.1164 -1.9769 -1.9391 -1.7620 -1.7605 -1.6574 -1.6507 -1.5781 -1.5601 -1.3756 -1.3229 -1.2049 -1.1802 -1.0046 -0.9975 -0.8894 -0.8646 -0.7117 -0.7106 -0.3002 -0.2979 -0.0697 -0.0692 -0.0107 -0.0096 0.8936 0.8942 0.9850 0.9871 1.1361 1.1384 1.3600 1.3635 1.4403 1.4433 1.6655 1.6675 1.6782 1.6810 1.7606 1.7769 1.9119 1.9147 2.0878 2.0905 2.3713 2.3715 2.4072 2.4138 2.5682 2.5689 2.5840 2.5869 2.7784 2.7815 2.9078 2.9081 2.9511 2.9558 2.9968 3.0052 3.1527 3.1596 3.1878 3.1917 3.2421 3.2432 3.2948 3.2950 3.3852 3.3924 3.4706 3.4734 3.4787 3.4788 3.5242 3.5277 3.6871 3.6892 3.7086 3.7115 3.7553 3.7624 3.7983 3.8006 7.3167 7.3194 7.4220 7.4231 7.6816 7.6922 7.8603 7.8625 8.0648 8.0772 8.2318 8.2537 8.3656 8.3804 8.4863 8.5120 8.6023 8.6460 8.7187 8.7279 8.8482 8.8662 9.0267 9.0310 9.2128 9.2268 9.7693 9.7878 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 = 0.3333-0.2692-0.0000 ( 25036 PWs) bands (ev): -51.9512 -51.9512 -51.9475 -51.9475 -28.6991 -28.6991 -28.6693 -28.6693 -28.0729 -28.0729 -28.0393 -28.0393 -28.0336 -28.0336 -27.9900 -27.9900 -16.0524 -16.0524 -15.7816 -15.7815 -15.5920 -15.5919 -15.5203 -15.5203 -13.6267 -13.6259 -13.5258 -13.5245 -13.2953 -13.2898 -13.2219 -13.2040 -13.1401 -13.1325 -13.1190 -13.1178 -12.9709 -12.9632 -12.8928 -12.8880 -11.9361 -11.9360 -11.1751 -11.1749 -7.4262 -7.4253 -6.5630 -6.5627 -6.4511 -6.4508 -5.6730 -5.6721 -2.1727 -2.0436 -1.9563 -1.8522 -1.8343 -1.7846 -1.6178 -1.5679 -1.5049 -1.4384 -1.3329 -1.3109 -1.2667 -1.2203 -1.0763 -1.0643 -0.3215 -0.3042 0.0483 0.0500 0.3649 0.3697 0.4262 0.4379 0.6775 0.7143 0.9673 0.9695 1.0349 1.0399 1.2213 1.2275 1.4673 1.4703 1.5628 1.5639 1.5676 1.5681 1.8873 1.8938 1.9091 1.9092 1.9962 1.9963 2.0469 2.0562 2.3382 2.3442 2.6345 2.6475 2.6637 2.6719 2.6867 2.6913 2.7921 2.7948 2.8718 2.8758 2.9904 2.9922 3.0226 3.0226 3.1855 3.1867 3.3025 3.3062 3.3114 3.3209 3.3609 3.3610 3.4569 3.4666 3.5174 3.5176 3.5695 3.5701 3.6685 3.6728 3.6790 3.6877 4.2017 4.2027 4.2313 4.2345 7.0484 7.0755 7.3078 7.3121 7.4966 7.5019 7.7870 7.7928 7.8966 7.9203 8.0714 8.1066 8.1459 8.3041 8.3299 8.4079 8.5254 8.5716 8.8625 8.9516 8.9549 9.0200 9.0545 9.0841 9.2996 9.3271 9.6936 9.6957 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 = 0.3333-0.2692 0.3009 ( 25030 PWs) bands (ev): -51.9503 -51.9503 -51.9485 -51.9485 -28.6909 -28.6909 -28.6760 -28.6760 -28.0582 -28.0582 -28.0414 -28.0414 -28.0305 -28.0305 -28.0078 -28.0078 -15.9533 -15.9533 -15.7278 -15.7277 -15.7176 -15.7175 -15.5884 -15.5883 -13.5055 -13.5041 -13.4822 -13.4822 -13.3497 -13.3422 -13.2644 -13.2643 -13.1566 -13.1556 -13.1407 -13.1301 -12.9483 -12.9428 -12.9074 -12.9074 -11.7528 -11.7528 -11.3735 -11.3734 -7.1965 -7.1958 -6.7160 -6.7157 -6.3550 -6.3550 -5.9174 -5.9171 -2.0152 -1.9598 -1.8018 -1.7893 -1.7305 -1.6959 -1.5765 -1.5326 -1.4693 -1.4461 -1.3012 -1.2916 -1.2449 -1.2274 -0.9782 -0.9253 -0.7205 -0.7157 -0.1432 -0.1188 0.1423 0.1434 0.2753 0.2809 0.9464 0.9470 0.9705 0.9710 1.0109 1.0125 1.3205 1.3222 1.3611 1.3614 1.6150 1.6163 1.7086 1.7103 1.8097 1.8103 1.8479 1.8514 2.1224 2.1313 2.3403 2.3444 2.4206 2.4237 2.4325 2.4368 2.6169 2.6171 2.7775 2.7844 2.7990 2.8011 3.0215 3.0230 3.0423 3.0429 3.1320 3.1367 3.1448 3.1529 3.2346 3.2363 3.3061 3.3091 3.3390 3.3423 3.4082 3.4141 3.4779 3.4787 3.5296 3.5303 3.6306 3.6311 3.6568 3.6582 4.1567 4.1602 4.2182 4.2199 7.1298 7.1497 7.3381 7.3427 7.6872 7.7025 7.8047 7.8323 7.9480 7.9880 8.1099 8.1141 8.2077 8.3148 8.4122 8.4564 8.5115 8.5234 8.6661 8.6843 8.8576 8.8865 8.9083 8.9189 9.1970 9.2327 9.6826 9.6874 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 6.0581 ev ! total energy = -817.46054073 Ry Harris-Foulkes estimate = -817.46054074 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -475.39377251 Ry hartree contribution = 303.45209408 Ry xc contribution = -196.15077904 Ry ewald contribution = -449.36808327 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file TiI2O7.save init_run : 8.56s CPU 5.19s WALL ( 1 calls) electrons : 461.68s CPU 340.46s WALL ( 1 calls) Called by init_run: wfcinit : 7.30s CPU 4.43s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 367.52s CPU 291.40s WALL ( 19 calls) sum_band : 85.14s CPU 44.07s WALL ( 19 calls) v_of_rho : 0.55s CPU 0.28s WALL ( 20 calls) v_h : 0.05s CPU 0.03s WALL ( 20 calls) v_xc : 0.50s CPU 0.25s WALL ( 20 calls) newd : 7.66s CPU 4.29s WALL ( 20 calls) mix_rho : 0.64s CPU 0.33s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.09s CPU 0.53s WALL ( 390 calls) cegterg : 355.46s CPU 285.13s WALL ( 190 calls) Called by sum_band: sum_band:bec : 4.36s CPU 2.22s WALL ( 190 calls) addusdens : 2.16s CPU 1.40s WALL ( 19 calls) Called by *egterg: h_psi : 248.88s CPU 178.02s WALL ( 976 calls) s_psi : 11.77s CPU 11.56s WALL ( 976 calls) g_psi : 0.20s CPU 0.24s WALL ( 776 calls) cdiaghg : 64.14s CPU 64.52s WALL ( 966 calls) cegterg:over : 12.92s CPU 12.85s WALL ( 776 calls) cegterg:upda : 10.17s CPU 10.11s WALL ( 776 calls) cegterg:last : 4.43s CPU 4.38s WALL ( 207 calls) cdiaghg:chol : 2.41s CPU 2.47s WALL ( 966 calls) cdiaghg:inve : 2.01s CPU 1.98s WALL ( 966 calls) cdiaghg:para : 4.23s CPU 4.46s WALL ( 1932 calls) Called by h_psi: h_psi:vloc : 221.71s CPU 153.09s WALL ( 976 calls) h_psi:vnl : 26.46s CPU 24.41s WALL ( 976 calls) add_vuspsi : 12.27s CPU 11.71s WALL ( 976 calls) General routines calbec : 26.03s CPU 18.70s WALL ( 1166 calls) fft : 1.96s CPU 1.03s WALL ( 604 calls) ffts : 0.42s CPU 0.21s WALL ( 156 calls) fftw : 275.88s CPU 179.36s WALL ( 408576 calls) interpolate : 0.76s CPU 0.39s WALL ( 156 calls) Parallel routines fft_scatter : 182.28s CPU 129.20s WALL ( 409336 calls) PWSCF : 8m 1.59s CPU 5m59.36s WALL This run was terminated on: 6: 6:27 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=