Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:11 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 56 15 1957 1918 279 Max 58 57 16 1962 1932 284 Sum 2053 2017 559 70515 69243 10185 bravais-lattice index = 14 lattice parameter (alat) = 9.5620 a.u. unit-cell volume = 715.2470 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 9.562014 celldm(2)= 1.000000 celldm(3)= 0.944664 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.944664 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.058577 ) 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 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) Ti 12.00 47.86700 Ti( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2117155), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4234310), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2117155), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4234310), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2117155), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4234310), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2117155), wk = 0.0480000 k( 12) = ( 0.2000000 0.3464102 0.4234310), wk = 0.0480000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2117155), wk = 0.0480000 k( 15) = ( 0.2000000 0.5773503 0.4234310), wk = 0.0480000 k( 16) = ( -0.2000000 -0.3464102 0.2117155), wk = 0.0480000 k( 17) = ( -0.2000000 -0.3464102 0.4234310), wk = 0.0480000 k( 18) = ( -0.2000000 -0.5773503 0.2117155), wk = 0.0480000 k( 19) = ( -0.2000000 -0.5773503 0.4234310), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 16) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0480000 k( 17) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 18) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0480000 k( 19) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0480000 Dense grid: 70515 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 69243 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 490, 100) NL pseudopotentials 0.87 Mb ( 245, 232) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1959) G-vector shells 0.01 Mb ( 948) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 490, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.71 Mb ( 232, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.32838, renormalised to 84.00000 Starting wfc are 16 randomized atomic wfcs + 84 random wfc total cpu time spent up to now is 2.6 secs per-process dynamical memory: 38.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.5 total cpu time spent up to now is 22.8 secs total energy = -756.90761968 Ry Harris-Foulkes estimate = -757.76536228 Ry estimated scf accuracy < 1.11394678 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 6.7 total cpu time spent up to now is 37.1 secs total energy = -756.68510230 Ry Harris-Foulkes estimate = -758.18370060 Ry estimated scf accuracy < 3.89296097 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 5.0 total cpu time spent up to now is 46.1 secs total energy = -757.50089403 Ry Harris-Foulkes estimate = -757.56358292 Ry estimated scf accuracy < 0.17515697 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 4.7 total cpu time spent up to now is 53.7 secs total energy = -757.51719211 Ry Harris-Foulkes estimate = -757.52334346 Ry estimated scf accuracy < 0.02304856 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 7.8 total cpu time spent up to now is 64.1 secs total energy = -757.52258236 Ry Harris-Foulkes estimate = -757.52414829 Ry estimated scf accuracy < 0.00364449 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-06, avg # of iterations = 7.0 total cpu time spent up to now is 74.7 secs total energy = -757.52353998 Ry Harris-Foulkes estimate = -757.52368985 Ry estimated scf accuracy < 0.00048076 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 4.1 total cpu time spent up to now is 82.0 secs total energy = -757.52360023 Ry Harris-Foulkes estimate = -757.52362028 Ry estimated scf accuracy < 0.00004427 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-08, avg # of iterations = 4.7 total cpu time spent up to now is 90.5 secs total energy = -757.52361297 Ry Harris-Foulkes estimate = -757.52361363 Ry estimated scf accuracy < 0.00000135 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 5.7 total cpu time spent up to now is 101.9 secs total energy = -757.52361364 Ry Harris-Foulkes estimate = -757.52361390 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 107.7 secs total energy = -757.52361356 Ry Harris-Foulkes estimate = -757.52361368 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-10, avg # of iterations = 4.6 total cpu time spent up to now is 115.8 secs total energy = -757.52361370 Ry Harris-Foulkes estimate = -757.52361371 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 1.8 total cpu time spent up to now is 121.6 secs total energy = -757.52361369 Ry Harris-Foulkes estimate = -757.52361370 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-11, avg # of iterations = 5.0 total cpu time spent up to now is 130.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8635 PWs) bands (ev): -42.0269 -42.0269 -41.8923 -41.8923 -41.8695 -41.8695 -41.8695 -41.8695 -41.8651 -41.8651 -41.8651 -41.8651 -18.9224 -18.9224 -18.8433 -18.8433 -18.7345 -18.7345 -18.7177 -18.7177 -18.6966 -18.6966 -18.3883 -18.3883 -18.2289 -18.2289 -18.1308 -18.1308 -18.1125 -18.1125 -18.0741 -18.0741 -18.0600 -18.0600 -18.0282 -18.0282 -17.9987 -17.9987 -17.9840 -17.9840 -17.8984 -17.8984 -17.7325 -17.7325 -17.7176 -17.7176 -17.6451 -17.6451 -6.3427 -6.3427 -5.3425 -5.3425 5.9913 5.9913 7.4619 7.4619 7.4643 7.4643 8.1898 8.1898 8.2013 8.2013 10.0341 10.0341 10.5424 10.5424 13.1835 13.1835 13.2501 13.2501 13.3276 13.3276 13.3447 13.3447 13.8169 13.8169 14.2412 14.2412 14.2448 14.2448 14.2753 14.2753 14.9321 14.9321 14.9460 14.9460 15.4102 15.4102 15.8066 15.8066 15.8350 15.8350 16.3085 16.3085 16.4128 16.4128 16.4242 16.4242 16.5544 16.5544 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 0.0000 0.0000 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 0.2117 ( 8642 PWs) bands (ev): -42.0166 -42.0166 -41.9028 -41.9028 -41.8691 -41.8691 -41.8691 -41.8691 -41.8654 -41.8654 -41.8654 -41.8654 -18.8938 -18.8938 -18.8114 -18.8114 -18.7497 -18.7497 -18.7235 -18.7235 -18.7174 -18.7174 -18.4154 -18.4154 -18.2647 -18.2647 -18.1931 -18.1931 -18.0783 -18.0783 -18.0643 -18.0643 -18.0371 -18.0371 -18.0128 -18.0128 -18.0120 -18.0120 -17.9246 -17.9246 -17.8857 -17.8857 -17.7559 -17.7559 -17.7255 -17.7255 -17.6515 -17.6515 -6.2804 -6.2804 -5.4131 -5.4131 6.3212 6.3212 7.4495 7.4495 7.4534 7.4534 8.1492 8.1492 8.1600 8.1600 9.7713 9.7713 10.4986 10.4986 12.9319 12.9319 13.3539 13.3539 13.4962 13.4962 13.5125 13.5125 13.8662 13.8662 14.3569 14.3569 14.3611 14.3611 14.3844 14.3844 14.7992 14.7992 14.8116 14.8116 15.3894 15.3894 15.6491 15.6491 15.6739 15.6739 16.2573 16.2573 16.4389 16.4389 16.4508 16.4508 16.8322 16.8406 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 0.0000 0.0000 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 0.4234 ( 8678 PWs) bands (ev): -41.9937 -41.9937 -41.9261 -41.9261 -41.8683 -41.8683 -41.8683 -41.8683 -41.8662 -41.8662 -41.8662 -41.8662 -18.8543 -18.8543 -18.7723 -18.7723 -18.7684 -18.7684 -18.7489 -18.7489 -18.6818 -18.6818 -18.4938 -18.4938 -18.2978 -18.2978 -18.2571 -18.2571 -18.0788 -18.0788 -18.0458 -18.0458 -18.0005 -18.0005 -17.9916 -17.9916 -17.9885 -17.9885 -17.8960 -17.8960 -17.8516 -17.8516 -17.8182 -17.8182 -17.7104 -17.7104 -17.6657 -17.6657 -6.1513 -6.1513 -5.5552 -5.5552 7.2191 7.2191 7.4301 7.4301 7.4366 7.4366 8.0847 8.0847 8.0944 8.0944 8.5808 8.5808 11.1870 11.1870 12.1644 12.1644 13.5349 13.5349 13.8968 13.8968 13.9113 13.9113 13.9685 13.9685 14.4223 14.4223 14.4360 14.4360 14.6264 14.6264 14.7042 14.7042 14.7080 14.7080 15.2429 15.2429 15.2431 15.2431 15.2597 15.2597 16.1919 16.1919 16.7671 16.7674 16.7737 16.7738 16.8268 16.8279 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 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 8659 PWs) bands (ev): -42.0128 -42.0128 -41.8913 -41.8913 -41.8862 -41.8862 -41.8845 -41.8845 -41.8577 -41.8577 -41.8562 -41.8562 -18.9106 -18.9106 -18.8314 -18.8314 -18.7473 -18.7473 -18.7399 -18.7399 -18.6693 -18.6693 -18.4180 -18.4180 -18.2045 -18.2045 -18.1669 -18.1669 -18.1070 -18.1070 -18.0956 -18.0956 -18.0678 -18.0678 -18.0114 -18.0114 -17.9778 -17.9778 -17.9225 -17.9225 -17.8532 -17.8532 -17.7778 -17.7778 -17.7353 -17.7353 -17.6806 -17.6806 -6.3260 -6.3260 -5.3406 -5.3406 6.0406 6.0406 7.2984 7.2984 7.4209 7.4209 8.1554 8.1554 8.1885 8.1885 10.4847 10.4847 10.5020 10.5020 13.1714 13.1714 13.2037 13.2037 13.2901 13.2901 13.3951 13.3951 13.5509 13.5509 14.0273 14.0273 14.2086 14.2086 14.2095 14.2095 15.1623 15.1623 15.1837 15.1837 15.5510 15.5510 15.6964 15.6964 15.9517 15.9517 16.0795 16.0795 16.0976 16.0976 16.2865 16.2865 16.4119 16.4119 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 0.0744 0.0744 0.0164 0.0164 0.0000 0.0000 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 0.2309 0.2117 ( 8658 PWs) bands (ev): -42.0031 -42.0031 -41.8959 -41.8959 -41.8886 -41.8886 -41.8826 -41.8826 -41.8597 -41.8597 -41.8589 -41.8589 -18.8944 -18.8944 -18.8076 -18.8076 -18.7524 -18.7524 -18.7473 -18.7473 -18.6871 -18.6871 -18.4435 -18.4435 -18.2336 -18.2336 -18.1929 -18.1929 -18.0871 -18.0871 -18.0722 -18.0722 -18.0567 -18.0567 -18.0000 -18.0000 -17.9728 -17.9728 -17.8936 -17.8936 -17.8527 -17.8527 -17.7917 -17.7917 -17.7490 -17.7490 -17.6837 -17.6837 -6.2679 -6.2679 -5.4126 -5.4126 6.3724 6.3724 7.3282 7.3282 7.4232 7.4232 8.1002 8.1002 8.1689 8.1689 9.8740 9.8740 10.7791 10.7791 12.9835 12.9835 13.2479 13.2479 13.4450 13.4450 13.5186 13.5186 13.6078 13.6078 14.1471 14.1471 14.2843 14.2843 14.3583 14.3583 14.8863 14.8863 15.0306 15.0306 15.4377 15.4377 15.6782 15.6782 15.8308 15.8308 16.0622 16.0622 16.2675 16.2675 16.4525 16.4525 16.5581 16.5581 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 0.9992 0.9992 0.0000 0.0000 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 0.2309 0.4234 ( 8651 PWs) bands (ev): -41.9815 -41.9815 -41.9178 -41.9178 -41.8826 -41.8826 -41.8780 -41.8780 -41.8649 -41.8649 -41.8643 -41.8643 -18.8755 -18.8755 -18.7975 -18.7975 -18.7602 -18.7602 -18.7253 -18.7253 -18.6815 -18.6815 -18.5154 -18.5154 -18.2622 -18.2622 -18.2294 -18.2294 -18.0721 -18.0721 -18.0495 -18.0495 -18.0167 -18.0167 -17.9730 -17.9730 -17.9623 -17.9623 -17.8984 -17.8984 -17.8445 -17.8445 -17.8213 -17.8213 -17.7383 -17.7383 -17.6980 -17.6980 -6.1472 -6.1472 -5.5557 -5.5557 7.2547 7.2547 7.3899 7.3899 7.4258 7.4258 8.0521 8.0521 8.0946 8.0946 8.6603 8.6603 11.4177 11.4177 12.2917 12.2917 13.3889 13.3889 13.6643 13.6643 13.8283 13.8283 13.8542 13.8542 14.3610 14.3610 14.3729 14.3729 14.4707 14.4707 14.5878 14.5878 14.9408 14.9408 15.2672 15.2672 15.4443 15.4443 15.4990 15.4990 16.1627 16.1627 16.3638 16.3638 16.5133 16.5133 16.6848 16.6849 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 0.0000 0.0000 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 0.4619-0.0000 ( 8640 PWs) bands (ev): -41.9763 -41.9763 -41.9300 -41.9300 -41.8973 -41.8973 -41.8716 -41.8716 -41.8580 -41.8580 -41.8559 -41.8559 -18.8905 -18.8905 -18.7981 -18.7981 -18.7716 -18.7716 -18.7552 -18.7552 -18.6088 -18.6088 -18.5024 -18.5024 -18.2232 -18.2232 -18.1677 -18.1677 -18.1442 -18.1442 -18.1078 -18.1078 -18.0204 -18.0204 -17.9738 -17.9738 -17.9230 -17.9230 -17.8772 -17.8772 -17.8332 -17.8332 -17.8125 -17.8125 -17.7927 -17.7927 -17.7190 -17.7190 -6.2993 -6.2993 -5.3373 -5.3373 6.1150 6.1150 7.0490 7.0490 7.3493 7.3493 8.1657 8.1657 8.1855 8.1855 10.4015 10.4015 11.4879 11.4879 12.5829 12.5829 13.1415 13.1415 13.1958 13.1958 13.2038 13.2038 13.5106 13.5106 13.7772 13.7772 14.1746 14.1746 14.2416 14.2416 15.2277 15.2277 15.5502 15.5502 15.6223 15.6223 15.8167 15.8167 15.8469 15.8469 15.9258 15.9258 16.0455 16.0455 16.2855 16.2855 16.6679 16.6680 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 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 k = 0.0000 0.4619 0.2117 ( 8628 PWs) bands (ev): -41.9683 -41.9683 -41.9245 -41.9245 -41.8941 -41.8941 -41.8797 -41.8797 -41.8636 -41.8636 -41.8591 -41.8591 -18.8942 -18.8942 -18.8040 -18.8040 -18.7562 -18.7562 -18.7470 -18.7470 -18.6298 -18.6298 -18.5237 -18.5237 -18.2178 -18.2178 -18.1709 -18.1709 -18.1249 -18.1249 -18.0957 -18.0957 -18.0182 -18.0182 -17.9705 -17.9705 -17.9169 -17.9169 -17.8820 -17.8820 -17.8347 -17.8347 -17.8133 -17.8133 -17.7973 -17.7973 -17.7238 -17.7238 -6.2483 -6.2483 -5.4119 -5.4119 6.4513 6.4513 7.1484 7.1484 7.3596 7.3596 8.1141 8.1141 8.1545 8.1545 9.8645 9.8645 11.6605 11.6605 12.7036 12.7036 13.1625 13.1625 13.2472 13.2472 13.3275 13.3275 13.4510 13.4510 13.7912 13.7912 14.2334 14.2334 14.3518 14.3518 15.1043 15.1043 15.4621 15.4621 15.5470 15.5470 15.6716 15.6716 15.7426 15.7426 15.9092 15.9092 16.1357 16.1357 16.2050 16.2050 16.7191 16.7193 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 0.8512 0.8512 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.4234 ( 8636 PWs) bands (ev): -41.9504 -41.9504 -41.9122 -41.9122 -41.8979 -41.8979 -41.8870 -41.8870 -41.8759 -41.8759 -41.8661 -41.8661 -18.8967 -18.8967 -18.8202 -18.8202 -18.7383 -18.7383 -18.7037 -18.7037 -18.6637 -18.6637 -18.5785 -18.5785 -18.2148 -18.2148 -18.1769 -18.1769 -18.0835 -18.0835 -18.0517 -18.0517 -18.0324 -18.0324 -17.9748 -17.9748 -17.9078 -17.9078 -17.8949 -17.8949 -17.8316 -17.8316 -17.8180 -17.8180 -17.7897 -17.7897 -17.7428 -17.7428 -6.1410 -6.1410 -5.5566 -5.5566 7.3248 7.3248 7.3487 7.3487 7.3939 7.3939 8.0381 8.0381 8.0704 8.0704 8.6994 8.6994 12.0621 12.0621 12.6529 12.6529 12.9954 12.9954 13.2181 13.2181 13.7146 13.7146 13.8228 13.8228 14.0243 14.0243 14.2612 14.2612 14.3402 14.3402 14.6563 14.6563 15.2125 15.2125 15.2506 15.2506 15.5853 15.5853 15.8258 15.8258 15.8834 15.8834 15.9382 15.9382 16.3128 16.3128 16.6700 16.6701 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 0.0020 0.0020 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8650 PWs) bands (ev): -41.9876 -41.9876 -41.9089 -41.9089 -41.9058 -41.9058 -41.8757 -41.8757 -41.8560 -41.8560 -41.8550 -41.8550 -18.8920 -18.8920 -18.8078 -18.8078 -18.7654 -18.7654 -18.7428 -18.7428 -18.6409 -18.6409 -18.4761 -18.4761 -18.2195 -18.2195 -18.1732 -18.1732 -18.1348 -18.1348 -18.1002 -18.1002 -18.0311 -18.0311 -17.9906 -17.9906 -17.9435 -17.9435 -17.8662 -17.8662 -17.8317 -17.8317 -17.8028 -17.8028 -17.7971 -17.7971 -17.7047 -17.7047 -6.3045 -6.3045 -5.3380 -5.3380 6.1016 6.1016 7.1315 7.1315 7.3236 7.3236 8.1585 8.1585 8.1781 8.1781 10.4173 10.4173 11.2127 11.2127 12.9244 12.9244 13.2236 13.2236 13.2414 13.2414 13.3777 13.3777 13.4097 13.4097 13.6148 13.6148 13.8585 13.8585 14.5155 14.5155 15.3139 15.3139 15.4383 15.4383 15.6171 15.6171 15.7194 15.7194 15.8059 15.8059 15.8505 15.8505 16.1348 16.1348 16.4067 16.4067 16.6111 16.6111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2117 ( 8640 PWs) bands (ev): -41.9790 -41.9790 -41.9049 -41.9049 -41.9019 -41.9019 -41.8844 -41.8844 -41.8600 -41.8600 -41.8589 -41.8589 -18.8767 -18.8767 -18.8166 -18.8166 -18.7600 -18.7600 -18.7440 -18.7440 -18.6577 -18.6577 -18.4995 -18.4995 -18.2210 -18.2210 -18.1764 -18.1764 -18.1161 -18.1161 -18.0850 -18.0850 -18.0322 -18.0322 -17.9797 -17.9797 -17.9338 -17.9338 -17.8691 -17.8691 -17.8374 -17.8374 -17.8072 -17.8072 -17.7978 -17.7978 -17.7100 -17.7100 -6.2498 -6.2498 -5.4158 -5.4158 6.4384 6.4384 7.2047 7.2047 7.3004 7.3004 8.1339 8.1339 8.1974 8.1974 9.8837 9.8837 11.3752 11.3752 13.0229 13.0229 13.1382 13.1382 13.2232 13.2232 13.4204 13.4204 13.4361 13.4361 13.7891 13.7891 13.9248 13.9248 14.5978 14.5978 15.1399 15.1399 15.3370 15.3370 15.5076 15.5076 15.6899 15.6899 15.7767 15.7767 16.0899 16.0899 16.2830 16.2830 16.3643 16.3643 16.3860 16.3860 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 0.2938 0.2938 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.4234 ( 8644 PWs) bands (ev): -41.9600 -41.9600 -41.9038 -41.9038 -41.8958 -41.8958 -41.8932 -41.8932 -41.8691 -41.8691 -41.8676 -41.8676 -18.8793 -18.8793 -18.8216 -18.8216 -18.7506 -18.7506 -18.7002 -18.7002 -18.6838 -18.6838 -18.5596 -18.5596 -18.2247 -18.2247 -18.1875 -18.1875 -18.0767 -18.0767 -18.0470 -18.0470 -18.0413 -18.0413 -17.9655 -17.9655 -17.9204 -17.9204 -17.9036 -17.9036 -17.8346 -17.8346 -17.8121 -17.8121 -17.7813 -17.7813 -17.7302 -17.7302 -6.1400 -6.1400 -5.5596 -5.5596 7.2982 7.2982 7.3505 7.3505 7.3786 7.3786 8.0681 8.0681 8.1016 8.1016 8.7014 8.7014 11.8513 11.8513 12.5632 12.5632 13.1642 13.1642 13.3057 13.3057 13.7088 13.7088 13.7581 13.7581 14.0961 14.0961 14.2570 14.2570 14.3644 14.3644 14.5558 14.5558 15.3677 15.3677 15.4050 15.4050 15.5528 15.5528 15.7464 15.7464 16.0253 16.0253 16.1631 16.1631 16.2175 16.2175 16.6033 16.6034 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 8638 PWs) bands (ev): -41.9515 -41.9515 -41.9429 -41.9429 -41.9143 -41.9143 -41.8644 -41.8644 -41.8603 -41.8603 -41.8559 -41.8559 -18.8774 -18.8774 -18.7907 -18.7907 -18.7707 -18.7707 -18.7409 -18.7409 -18.5897 -18.5897 -18.5556 -18.5556 -18.2402 -18.2402 -18.1753 -18.1753 -18.1664 -18.1664 -18.0776 -18.0776 -17.9912 -17.9912 -17.9717 -17.9717 -17.9216 -17.9216 -17.8978 -17.8978 -17.8578 -17.8578 -17.8008 -17.8008 -17.7830 -17.7830 -17.7139 -17.7139 -6.2915 -6.2915 -5.3363 -5.3363 6.1374 6.1374 7.0566 7.0566 7.2393 7.2393 8.1655 8.1655 8.1805 8.1805 10.3780 10.3780 12.1956 12.1956 12.2024 12.2024 13.0830 13.0830 13.2467 13.2467 13.2640 13.2640 13.5040 13.5040 13.5708 13.5708 13.5752 13.5752 14.7513 14.7513 15.1466 15.1466 15.5096 15.5096 15.5975 15.5975 15.6453 15.6453 15.7637 15.7637 15.8732 15.8732 16.3549 16.3549 16.6469 16.6469 16.8973 16.8973 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 0.2035 0.2035 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2117 ( 8633 PWs) bands (ev): -41.9448 -41.9448 -41.9365 -41.9365 -41.9098 -41.9098 -41.8711 -41.8711 -41.8667 -41.8667 -41.8604 -41.8604 -18.8611 -18.8611 -18.8215 -18.8215 -18.7601 -18.7601 -18.7359 -18.7359 -18.6104 -18.6104 -18.5736 -18.5736 -18.2298 -18.2298 -18.1576 -18.1576 -18.1469 -18.1469 -18.0767 -18.0767 -17.9939 -17.9939 -17.9742 -17.9742 -17.9149 -17.9149 -17.9033 -17.9033 -17.8491 -17.8491 -17.8031 -17.8031 -17.7886 -17.7886 -17.7202 -17.7202 -6.2389 -6.2389 -5.4178 -5.4178 6.4779 6.4779 7.1238 7.1238 7.2401 7.2401 8.1780 8.1780 8.1924 8.1924 9.8664 9.8664 12.2176 12.2176 12.3647 12.3647 13.1886 13.1886 13.2782 13.2782 13.2851 13.2851 13.4060 13.4060 13.5285 13.5285 13.7699 13.7699 14.7491 14.7491 15.1018 15.1018 15.3912 15.3912 15.5456 15.5456 15.7773 15.7773 15.9504 15.9504 16.0321 16.0321 16.0959 16.0959 16.4036 16.4036 16.9347 16.9347 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 0.8726 0.8726 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.4234 ( 8645 PWs) bands (ev): -41.9300 -41.9300 -41.9225 -41.9225 -41.8999 -41.8999 -41.8861 -41.8861 -41.8809 -41.8809 -41.8704 -41.8704 -18.8771 -18.8771 -18.8283 -18.8283 -18.7344 -18.7344 -18.7014 -18.7014 -18.6535 -18.6535 -18.6203 -18.6203 -18.2108 -18.2108 -18.1495 -18.1495 -18.0956 -18.0956 -18.0588 -18.0588 -18.0217 -18.0217 -18.0009 -18.0009 -17.8977 -17.8977 -17.8775 -17.8775 -17.8374 -17.8374 -17.8136 -17.8136 -17.7988 -17.7988 -17.7419 -17.7419 -6.1358 -6.1358 -5.5621 -5.5621 7.3094 7.3094 7.3191 7.3191 7.3791 7.3791 8.0831 8.0831 8.0934 8.0934 8.7113 8.7113 12.4009 12.4009 12.7453 12.7453 12.8602 12.8602 13.0764 13.0764 13.6452 13.6452 13.7585 13.7585 13.8519 13.8519 14.1107 14.1107 14.3776 14.3776 14.5631 14.5631 15.4303 15.4303 15.4667 15.4667 15.5401 15.5401 15.9543 15.9543 15.9592 15.9592 16.1693 16.1693 16.1791 16.1791 16.8102 16.8105 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.2117 ( 8640 PWs) bands (ev): -41.9790 -41.9790 -41.9048 -41.9048 -41.9019 -41.9019 -41.8844 -41.8844 -41.8601 -41.8601 -41.8589 -41.8589 -18.9030 -18.9030 -18.7865 -18.7865 -18.7558 -18.7558 -18.7427 -18.7427 -18.6611 -18.6611 -18.4987 -18.4987 -18.2173 -18.2173 -18.1838 -18.1838 -18.1120 -18.1120 -18.0937 -18.0937 -18.0372 -18.0372 -17.9767 -17.9767 -17.9287 -17.9287 -17.8673 -17.8673 -17.8437 -17.8437 -17.8069 -17.8069 -17.7932 -17.7932 -17.7123 -17.7123 -6.2544 -6.2544 -5.4082 -5.4082 6.4346 6.4346 7.2127 7.2127 7.3897 7.3897 8.0659 8.0659 8.1216 8.1216 9.8661 9.8661 11.4058 11.4058 13.0407 13.0407 13.1239 13.1239 13.3170 13.3170 13.4341 13.4341 13.4522 13.4522 13.8489 13.8489 13.9470 13.9470 14.5104 14.5104 14.9018 14.9018 15.3742 15.3742 15.4901 15.4901 15.6586 15.6586 15.7265 15.7265 16.0130 16.0130 16.2944 16.2944 16.4345 16.4345 16.7202 16.7202 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.4234 ( 8644 PWs) bands (ev): -41.9599 -41.9599 -41.9038 -41.9038 -41.8957 -41.8957 -41.8932 -41.8932 -41.8692 -41.8692 -41.8676 -41.8676 -18.8980 -18.8980 -18.8000 -18.8000 -18.7445 -18.7445 -18.7068 -18.7068 -18.6828 -18.6828 -18.5594 -18.5594 -18.2232 -18.2232 -18.1913 -18.1913 -18.0719 -18.0719 -18.0576 -18.0576 -18.0396 -18.0396 -17.9658 -17.9658 -17.9187 -17.9187 -17.9013 -17.9013 -17.8352 -17.8352 -17.8149 -17.8149 -17.7767 -17.7767 -17.7328 -17.7328 -6.1444 -6.1444 -5.5534 -5.5534 7.3168 7.3168 7.3663 7.3663 7.4161 7.4161 8.0107 8.0107 8.0519 8.0519 8.6993 8.6993 11.8871 11.8871 12.5452 12.5452 13.1754 13.1754 13.3777 13.3777 13.6988 13.6988 13.8184 13.8184 14.0941 14.0941 14.2360 14.2360 14.3340 14.3340 14.4742 14.4742 15.2516 15.2516 15.3773 15.3773 15.6608 15.6608 15.7296 15.7296 15.9291 15.9291 16.1777 16.1777 16.2402 16.2402 16.7059 16.7060 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.2117 ( 8633 PWs) bands (ev): -41.9448 -41.9448 -41.9365 -41.9365 -41.9098 -41.9098 -41.8712 -41.8712 -41.8667 -41.8667 -41.8604 -41.8604 -18.9045 -18.9045 -18.7729 -18.7729 -18.7569 -18.7569 -18.7318 -18.7318 -18.6098 -18.6098 -18.5763 -18.5763 -18.2253 -18.2253 -18.1607 -18.1607 -18.1458 -18.1458 -18.0962 -18.0962 -17.9959 -17.9959 -17.9776 -17.9776 -17.9183 -17.9183 -17.8848 -17.8848 -17.8401 -17.8401 -17.8083 -17.8083 -17.7949 -17.7949 -17.7213 -17.7213 -6.2464 -6.2464 -5.4054 -5.4054 6.4707 6.4707 7.1801 7.1801 7.3227 7.3227 8.0639 8.0639 8.0959 8.0959 9.8341 9.8341 12.2885 12.2885 12.4246 12.4246 13.1709 13.1709 13.3006 13.3006 13.3188 13.3188 13.4427 13.4427 13.6213 13.6213 13.7840 13.7840 14.6163 14.6163 14.8695 14.8695 15.5013 15.5013 15.5940 15.5940 15.7338 15.7338 15.8523 15.8523 15.9308 15.9308 16.0093 16.0093 16.5039 16.5039 16.8960 16.8960 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.4234 ( 8645 PWs) bands (ev): -41.9299 -41.9299 -41.9225 -41.9225 -41.8998 -41.8998 -41.8862 -41.8862 -41.8809 -41.8809 -41.8704 -41.8704 -18.9045 -18.9045 -18.7980 -18.7980 -18.7299 -18.7299 -18.7009 -18.7009 -18.6520 -18.6520 -18.6239 -18.6239 -18.2062 -18.2062 -18.1550 -18.1550 -18.0942 -18.0942 -18.0672 -18.0672 -18.0283 -18.0283 -17.9986 -17.9986 -17.8964 -17.8964 -17.8673 -17.8673 -17.8339 -17.8339 -17.8194 -17.8194 -17.8006 -17.8006 -17.7435 -17.7435 -6.1428 -6.1428 -5.5520 -5.5520 7.3629 7.3629 7.3696 7.3696 7.3925 7.3925 7.9954 7.9954 8.0160 8.0160 8.6932 8.6932 12.4740 12.4740 12.8061 12.8061 12.8616 12.8616 13.0929 13.0929 13.6530 13.6530 13.7446 13.7446 13.9149 13.9149 14.0906 14.0906 14.2997 14.2997 14.4962 14.4962 15.3651 15.3651 15.5278 15.5278 15.6409 15.6409 15.7478 15.7478 15.9302 15.9302 16.1164 16.1164 16.1642 16.1642 16.8160 16.8160 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 0.0000 0.0000 0.0000 0.0000 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 15.1280 ev ! total energy = -757.52361370 Ry Harris-Foulkes estimate = -757.52361370 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -243.09968344 Ry hartree contribution = 157.04770397 Ry xc contribution = -101.36734941 Ry ewald contribution = -570.10402229 Ry smearing contrib. (-TS) = -0.00026252 Ry convergence has been achieved in 13 iterations Writing output data file Ti3O.save init_run : 2.04s CPU 2.13s WALL ( 1 calls) electrons : 126.27s CPU 128.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.94s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 114.17s CPU 115.25s WALL ( 13 calls) sum_band : 11.16s CPU 11.27s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.06s WALL ( 14 calls) newd : 0.81s CPU 0.80s WALL ( 14 calls) mix_rho : 0.07s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 513 calls) cegterg : 108.94s CPU 109.88s WALL ( 247 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.09s WALL ( 247 calls) addusdens : 0.07s CPU 0.07s WALL ( 13 calls) Called by *egterg: h_psi : 62.70s CPU 63.20s WALL ( 1571 calls) s_psi : 2.51s CPU 2.51s WALL ( 1571 calls) g_psi : 0.10s CPU 0.15s WALL ( 1305 calls) cdiaghg : 30.37s CPU 30.76s WALL ( 1552 calls) cegterg:over : 5.15s CPU 5.21s WALL ( 1305 calls) cegterg:upda : 5.00s CPU 5.01s WALL ( 1305 calls) cegterg:last : 1.52s CPU 1.52s WALL ( 269 calls) cdiaghg:chol : 1.85s CPU 1.87s WALL ( 1552 calls) cdiaghg:inve : 1.39s CPU 1.42s WALL ( 1552 calls) cdiaghg:para : 2.34s CPU 2.50s WALL ( 3104 calls) Called by h_psi: h_psi:vloc : 52.90s CPU 53.38s WALL ( 1571 calls) h_psi:vnl : 9.52s CPU 9.59s WALL ( 1571 calls) add_vuspsi : 5.11s CPU 5.05s WALL ( 1571 calls) General routines calbec : 5.85s CPU 5.99s WALL ( 1818 calls) fft : 0.14s CPU 0.14s WALL ( 418 calls) ffts : 0.03s CPU 0.04s WALL ( 108 calls) fftw : 58.27s CPU 58.88s WALL ( 352980 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 18.28s CPU 18.63s WALL ( 353506 calls) PWSCF : 2m11.31s CPU 2m14.56s WALL This run was terminated on: 21: 5:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=