Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:17 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 58 57 16 1992 1953 286 Max 59 58 17 1996 1968 289 Sum 2095 2077 583 71793 70587 10341 bravais-lattice index = 14 lattice parameter (alat) = 9.6943 a.u. unit-cell volume = 729.0213 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 9.694294 celldm(2)= 1.000000 celldm(3)= 0.923977 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 0.923977 ) 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 1.082278 ) 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 0.2164557), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4329114), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2164557), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4329114), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2164557), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4329114), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2164557), wk = 0.0480000 k( 12) = ( 0.2000000 0.3464102 0.4329114), wk = 0.0480000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2164557), wk = 0.0480000 k( 15) = ( 0.2000000 0.5773503 0.4329114), wk = 0.0480000 k( 16) = ( -0.2000000 -0.3464102 0.2164557), wk = 0.0480000 k( 17) = ( -0.2000000 -0.3464102 0.4329114), wk = 0.0480000 k( 18) = ( -0.2000000 -0.5773503 0.2164557), wk = 0.0480000 k( 19) = ( -0.2000000 -0.5773503 0.4329114), 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: 71793 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 70587 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 508, 94) NL pseudopotentials 0.84 Mb ( 254, 218) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1996) G-vector shells 0.01 Mb ( 956) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 508, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.63 Mb ( 218, 2, 94) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 77.32838, renormalised to 78.00000 Starting wfc are 8 randomized atomic wfcs + 86 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 37.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.0 total cpu time spent up to now is 22.1 secs total energy = -724.53334712 Ry Harris-Foulkes estimate = -725.12773421 Ry estimated scf accuracy < 0.79667744 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.8 total cpu time spent up to now is 34.8 secs total energy = -724.54701995 Ry Harris-Foulkes estimate = -725.24190820 Ry estimated scf accuracy < 1.55269279 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.0 total cpu time spent up to now is 42.6 secs total energy = -724.90775622 Ry Harris-Foulkes estimate = -724.96803492 Ry estimated scf accuracy < 0.15778778 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 4.1 total cpu time spent up to now is 49.7 secs total energy = -724.93186846 Ry Harris-Foulkes estimate = -724.93387412 Ry estimated scf accuracy < 0.00560966 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-06, avg # of iterations = 8.9 total cpu time spent up to now is 63.4 secs total energy = -724.93358514 Ry Harris-Foulkes estimate = -724.93408595 Ry estimated scf accuracy < 0.00108651 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 3.5 total cpu time spent up to now is 70.2 secs total energy = -724.93382905 Ry Harris-Foulkes estimate = -724.93385182 Ry estimated scf accuracy < 0.00007126 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 3.4 total cpu time spent up to now is 77.1 secs total energy = -724.93384102 Ry Harris-Foulkes estimate = -724.93384574 Ry estimated scf accuracy < 0.00001119 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.9 total cpu time spent up to now is 84.3 secs total energy = -724.93384357 Ry Harris-Foulkes estimate = -724.93384375 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-10, avg # of iterations = 5.3 total cpu time spent up to now is 94.3 secs total energy = -724.93384382 Ry Harris-Foulkes estimate = -724.93384382 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 4.2 total cpu time spent up to now is 102.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8791 PWs) bands (ev): -43.1593 -43.1593 -43.0407 -43.0407 -43.0259 -43.0259 -43.0259 -43.0259 -43.0235 -43.0235 -43.0235 -43.0235 -19.9906 -19.9906 -19.8365 -19.8365 -19.8302 -19.8302 -19.8278 -19.8278 -19.8125 -19.8125 -19.5243 -19.5243 -19.2674 -19.2674 -19.2297 -19.2297 -19.2109 -19.2109 -19.1837 -19.1837 -19.1604 -19.1604 -19.1557 -19.1557 -19.1403 -19.1403 -19.1149 -19.1149 -19.0719 -19.0719 -18.9135 -18.9135 -18.8555 -18.8555 -18.8284 -18.8284 -7.0186 -7.0186 6.6193 6.6193 6.6741 6.6741 6.6802 6.6802 8.3414 8.3414 11.9677 11.9677 12.1944 12.1944 12.2741 12.2741 12.2968 12.2968 12.3125 12.3125 12.5657 12.5657 12.7172 12.7172 12.7256 12.7256 13.7463 13.7463 13.9041 13.9041 13.9183 13.9183 14.3293 14.3293 14.3558 14.3558 14.4731 14.4731 14.8676 14.8676 14.9052 14.9052 15.1841 15.1841 15.2455 15.2455 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 0.1109 0.1109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2165 ( 8815 PWs) bands (ev): -43.1481 -43.1481 -43.0521 -43.0521 -43.0258 -43.0258 -43.0258 -43.0258 -43.0236 -43.0236 -43.0236 -43.0236 -19.9534 -19.9534 -19.8561 -19.8561 -19.8349 -19.8349 -19.8212 -19.8212 -19.8200 -19.8200 -19.5535 -19.5535 -19.3156 -19.3156 -19.2578 -19.2578 -19.2005 -19.2005 -19.1814 -19.1814 -19.1578 -19.1578 -19.1406 -19.1406 -19.1198 -19.1198 -19.0757 -19.0757 -19.0274 -19.0274 -18.9052 -18.9052 -18.8988 -18.8988 -18.8365 -18.8365 -7.0101 -7.0101 6.5219 6.5219 6.6500 6.6500 6.6573 6.6573 8.7302 8.7302 11.6924 11.6924 12.3048 12.3048 12.4060 12.4060 12.4199 12.4199 12.5011 12.5011 12.6039 12.6039 12.8552 12.8552 12.8636 12.8636 13.5867 13.5867 13.7666 13.7666 13.7777 13.7777 14.1744 14.1744 14.1933 14.1933 14.3214 14.3214 14.6767 14.6767 14.7066 14.7066 15.1514 15.1514 15.4818 15.4818 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 0.9999 0.9999 0.0272 0.0272 0.0123 0.0123 0.0000 0.0000 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 0.4329 ( 8798 PWs) bands (ev): -43.1188 -43.1188 -43.0818 -43.0818 -43.0256 -43.0256 -43.0256 -43.0256 -43.0237 -43.0237 -43.0237 -43.0237 -19.8950 -19.8950 -19.8891 -19.8891 -19.8473 -19.8473 -19.8377 -19.8377 -19.7559 -19.7559 -19.6388 -19.6388 -19.3462 -19.3462 -19.3009 -19.3009 -19.2130 -19.2130 -19.1874 -19.1874 -19.1155 -19.1155 -19.0993 -19.0993 -19.0904 -19.0904 -19.0308 -19.0308 -18.9971 -18.9971 -18.9730 -18.9730 -18.8838 -18.8838 -18.8575 -18.8575 -6.9963 -6.9963 6.3999 6.3999 6.6125 6.6125 6.6208 6.6208 9.6752 9.6752 10.8549 10.8549 12.5247 12.5247 12.6264 12.6264 12.6358 12.6358 12.6518 12.6518 12.7870 12.7870 13.1833 13.1833 13.1932 13.1932 13.4959 13.4959 13.5039 13.5039 13.5604 13.5604 13.9143 13.9143 13.9231 13.9231 14.0239 14.0239 14.3969 14.3969 14.4223 14.4223 15.1974 15.1974 15.3825 15.3825 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 0.0000 0.0000 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 0.2309-0.0000 ( 8778 PWs) bands (ev): -43.1475 -43.1475 -43.0455 -43.0455 -43.0398 -43.0398 -43.0358 -43.0358 -43.0160 -43.0160 -43.0145 -43.0145 -19.9746 -19.9746 -19.8524 -19.8524 -19.8403 -19.8403 -19.8212 -19.8212 -19.7907 -19.7907 -19.5532 -19.5532 -19.2619 -19.2619 -19.2439 -19.2439 -19.2034 -19.2034 -19.1984 -19.1984 -19.1860 -19.1860 -19.1526 -19.1526 -19.1303 -19.1303 -19.0484 -19.0484 -19.0154 -19.0154 -18.9450 -18.9450 -18.8844 -18.8844 -18.8539 -18.8539 -7.0090 -7.0090 6.5470 6.5470 6.6326 6.6326 6.6818 6.6818 8.7794 8.7794 11.9897 11.9897 12.0152 12.0152 12.1801 12.1801 12.1996 12.1996 12.2780 12.2780 12.3778 12.3778 12.6514 12.6514 12.7830 12.7830 13.4194 13.4194 13.9849 13.9849 14.0109 14.0109 14.1323 14.1323 14.5091 14.5091 14.7473 14.7473 14.7937 14.7937 14.9396 14.9396 14.9854 14.9854 15.0352 15.0352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2165 ( 8811 PWs) bands (ev): -43.1369 -43.1369 -43.0466 -43.0466 -43.0425 -43.0425 -43.0375 -43.0375 -43.0185 -43.0185 -43.0172 -43.0172 -19.9482 -19.9482 -19.8640 -19.8640 -19.8404 -19.8404 -19.8215 -19.8215 -19.8001 -19.8001 -19.5800 -19.5800 -19.2979 -19.2979 -19.2507 -19.2507 -19.2046 -19.2046 -19.1909 -19.1909 -19.1667 -19.1667 -19.1333 -19.1333 -19.1057 -19.1057 -19.0358 -19.0358 -18.9961 -18.9961 -18.9409 -18.9409 -18.9210 -18.9210 -18.8594 -18.8594 -7.0036 -7.0036 6.5151 6.5151 6.6276 6.6276 6.6430 6.6430 9.1045 9.1045 11.7313 11.7313 11.9626 11.9626 12.2026 12.2026 12.3079 12.3079 12.4546 12.4546 12.6199 12.6199 12.8429 12.8429 12.9172 12.9172 13.2496 13.2496 13.8629 13.8629 13.9202 13.9202 14.0633 14.0633 14.3290 14.3290 14.4147 14.4147 14.6925 14.6925 14.8522 14.8522 14.9812 14.9812 15.2424 15.2424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4329 ( 8809 PWs) bands (ev): -43.1093 -43.1093 -43.0744 -43.0744 -43.0350 -43.0350 -43.0314 -43.0314 -43.0255 -43.0255 -43.0237 -43.0237 -19.9228 -19.9228 -19.8725 -19.8725 -19.8460 -19.8460 -19.8283 -19.8283 -19.7612 -19.7612 -19.6571 -19.6571 -19.3222 -19.3222 -19.2761 -19.2761 -19.2034 -19.2034 -19.1879 -19.1879 -19.1165 -19.1165 -19.0938 -19.0938 -19.0763 -19.0763 -19.0244 -19.0244 -19.0127 -19.0127 -18.9653 -18.9653 -18.9106 -18.9106 -18.8816 -18.8816 -6.9948 -6.9948 6.4768 6.4768 6.5828 6.5828 6.6157 6.6157 9.9456 9.9456 11.0048 11.0048 11.9129 11.9129 12.1171 12.1171 12.4300 12.4300 12.8500 12.8500 13.0547 13.0547 13.1582 13.1582 13.3514 13.3514 13.3961 13.3961 13.5599 13.5599 13.5829 13.5829 13.8278 13.8278 13.9541 13.9541 14.1817 14.1817 14.4528 14.4528 14.6009 14.6009 15.0722 15.0722 15.1450 15.1450 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 0.0003 0.0003 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 ( 8832 PWs) bands (ev): -43.1168 -43.1168 -43.0784 -43.0784 -43.0507 -43.0507 -43.0246 -43.0246 -43.0148 -43.0148 -43.0140 -43.0140 -19.9420 -19.9420 -19.8691 -19.8691 -19.8535 -19.8535 -19.8170 -19.8170 -19.7286 -19.7286 -19.6318 -19.6318 -19.2894 -19.2894 -19.2671 -19.2671 -19.2353 -19.2353 -19.1993 -19.1993 -19.1351 -19.1351 -19.1096 -19.1096 -19.0720 -19.0720 -19.0306 -19.0306 -18.9848 -18.9848 -18.9650 -18.9650 -18.9399 -18.9399 -18.8891 -18.8891 -6.9936 -6.9936 6.3962 6.3962 6.5755 6.5755 6.7610 6.7610 9.7944 9.7944 11.0208 11.0208 11.7521 11.7521 12.0698 12.0698 12.2068 12.2068 12.2381 12.2381 12.5713 12.5713 12.6415 12.6415 12.8753 12.8753 13.0302 13.0302 13.5506 13.5506 14.1786 14.1786 14.3949 14.3949 14.4469 14.4469 14.4825 14.4825 14.7494 14.7494 14.8375 14.8375 15.0969 15.0969 15.2165 15.2165 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 0.0000 0.0000 0.0000 0.0000 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 0.2165 ( 8802 PWs) bands (ev): -43.1081 -43.1081 -43.0724 -43.0724 -43.0472 -43.0472 -43.0334 -43.0334 -43.0210 -43.0210 -43.0175 -43.0175 -19.9418 -19.9418 -19.8624 -19.8624 -19.8491 -19.8491 -19.8198 -19.8198 -19.7452 -19.7452 -19.6534 -19.6534 -19.2838 -19.2838 -19.2570 -19.2570 -19.2217 -19.2217 -19.1993 -19.1993 -19.1320 -19.1320 -19.0949 -19.0949 -19.0680 -19.0680 -19.0290 -19.0290 -18.9940 -18.9940 -18.9686 -18.9686 -18.9431 -18.9431 -18.8955 -18.8955 -6.9933 -6.9933 6.4494 6.4494 6.5790 6.5790 6.7057 6.7057 10.0154 10.0154 11.0820 11.0820 11.8343 11.8343 11.9511 11.9511 12.1386 12.1386 12.4309 12.4309 12.6848 12.6848 12.7212 12.7212 12.8479 12.8479 12.9924 12.9924 13.6067 13.6067 14.1038 14.1038 14.2936 14.2936 14.3712 14.3712 14.5276 14.5276 14.6650 14.6650 14.7093 14.7093 15.0608 15.0608 15.4516 15.4516 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 0.4329 ( 8823 PWs) bands (ev): -43.0853 -43.0853 -43.0570 -43.0570 -43.0561 -43.0561 -43.0380 -43.0380 -43.0368 -43.0368 -43.0266 -43.0266 -19.9418 -19.9418 -19.8700 -19.8700 -19.8250 -19.8250 -19.7986 -19.7986 -19.7741 -19.7741 -19.7114 -19.7114 -19.2776 -19.2776 -19.2435 -19.2435 -19.2025 -19.2025 -19.1679 -19.1679 -19.1438 -19.1438 -19.0917 -19.0917 -19.0455 -19.0455 -19.0315 -19.0315 -18.9982 -18.9982 -18.9659 -18.9659 -18.9491 -18.9491 -18.9205 -18.9205 -6.9927 -6.9927 6.5451 6.5451 6.5753 6.5753 6.6246 6.6246 10.5866 10.5866 11.2297 11.2297 11.4774 11.4774 11.7396 11.7396 12.0199 12.0199 12.6697 12.6697 12.8897 12.8897 13.0350 13.0350 13.1513 13.1513 13.2251 13.2251 13.4988 13.4988 13.7482 13.7482 13.9766 13.9766 14.1770 14.1770 14.5871 14.5871 14.7898 14.7898 14.8251 14.8251 15.0486 15.0486 15.1158 15.1158 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 0.0978 0.0978 0.0000 0.0000 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 ( 8814 PWs) bands (ev): -43.1263 -43.1263 -43.0600 -43.0600 -43.0584 -43.0584 -43.0278 -43.0278 -43.0136 -43.0136 -43.0131 -43.0131 -19.9484 -19.9484 -19.8661 -19.8661 -19.8514 -19.8514 -19.7996 -19.7996 -19.7669 -19.7669 -19.6079 -19.6079 -19.2882 -19.2882 -19.2541 -19.2541 -19.2428 -19.2428 -19.1806 -19.1806 -19.1535 -19.1535 -19.1207 -19.1207 -19.1033 -19.1033 -19.0110 -19.0110 -18.9800 -18.9800 -18.9636 -18.9636 -18.9469 -18.9469 -18.8733 -18.8733 -6.9966 -6.9966 6.4394 6.4394 6.5851 6.5851 6.7246 6.7246 9.4917 9.4917 11.5861 11.5861 11.6867 11.6867 12.0911 12.0911 12.1105 12.1105 12.2432 12.2432 12.3485 12.3485 12.6235 12.6235 13.0057 13.0057 13.0289 13.0289 13.6811 13.6811 14.2053 14.2053 14.3149 14.3149 14.5280 14.5280 14.6113 14.6113 14.7092 14.7092 14.7535 14.7535 15.0367 15.0367 15.2185 15.2185 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 0.9376 0.9376 0.0000 0.0000 0.0000 0.0000 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 0.2165 ( 8809 PWs) bands (ev): -43.1170 -43.1170 -43.0551 -43.0551 -43.0545 -43.0545 -43.0373 -43.0373 -43.0184 -43.0184 -43.0170 -43.0170 -19.9221 -19.9221 -19.8720 -19.8720 -19.8540 -19.8540 -19.8098 -19.8098 -19.7781 -19.7781 -19.6323 -19.6323 -19.2927 -19.2927 -19.2467 -19.2467 -19.2253 -19.2253 -19.1781 -19.1781 -19.1621 -19.1621 -19.1080 -19.1080 -19.0804 -19.0804 -19.0086 -19.0086 -18.9897 -18.9897 -18.9665 -18.9665 -18.9511 -18.9511 -18.8816 -18.8816 -6.9916 -6.9916 6.4784 6.4784 6.5296 6.5296 6.6640 6.6640 9.7947 9.7947 11.4980 11.4980 11.9012 11.9012 12.0271 12.0271 12.0471 12.0471 12.3389 12.3389 12.4132 12.4132 12.7658 12.7658 12.9904 12.9904 13.0759 13.0759 13.7096 13.7096 14.1938 14.1938 14.2583 14.2583 14.3351 14.3351 14.4490 14.4490 14.6502 14.6502 14.8280 14.8280 15.2524 15.2524 15.3169 15.3169 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 0.6495 0.6495 0.0000 0.0000 0.0000 0.0000 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 0.4329 ( 8814 PWs) bands (ev): -43.0926 -43.0926 -43.0619 -43.0619 -43.0435 -43.0435 -43.0434 -43.0434 -43.0302 -43.0302 -43.0280 -43.0280 -19.9202 -19.9202 -19.8719 -19.8719 -19.8442 -19.8442 -19.8088 -19.8088 -19.7740 -19.7740 -19.6957 -19.6957 -19.2917 -19.2917 -19.2425 -19.2425 -19.1975 -19.1975 -19.1855 -19.1855 -19.1390 -19.1390 -19.0803 -19.0803 -19.0569 -19.0569 -19.0390 -19.0390 -19.0002 -19.0002 -18.9556 -18.9556 -18.9458 -18.9458 -18.9104 -18.9104 -6.9909 -6.9909 6.5372 6.5372 6.5470 6.5470 6.6044 6.6044 10.4851 10.4851 11.1674 11.1674 11.6719 11.6719 11.6979 11.6979 12.1168 12.1168 12.7452 12.7452 12.8021 12.8021 12.9768 12.9768 13.2491 13.2491 13.3471 13.3471 13.5497 13.5497 13.7567 13.7567 14.1168 14.1168 14.1784 14.1784 14.3569 14.3569 14.5723 14.5723 14.9425 14.9425 15.0265 15.0265 15.1332 15.1332 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 0.0549 0.0549 0.0000 0.0000 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 ( 8812 PWs) bands (ev): -43.0946 -43.0946 -43.0905 -43.0905 -43.0652 -43.0652 -43.0187 -43.0187 -43.0168 -43.0168 -43.0136 -43.0136 -19.9280 -19.9280 -19.8695 -19.8695 -19.8596 -19.8596 -19.7883 -19.7883 -19.7093 -19.7093 -19.6871 -19.6871 -19.3046 -19.3046 -19.2729 -19.2729 -19.2589 -19.2589 -19.1640 -19.1640 -19.1090 -19.1090 -19.0874 -19.0874 -19.0686 -19.0686 -19.0521 -19.0521 -19.0392 -19.0392 -18.9433 -18.9433 -18.9213 -18.9213 -18.8965 -18.8965 -6.9890 -6.9890 6.4079 6.4079 6.5230 6.5230 6.7574 6.7574 10.5564 10.5564 10.5981 10.5981 11.4683 11.4683 12.0173 12.0173 12.1732 12.1732 12.2896 12.2896 12.3452 12.3452 12.5399 12.5399 12.8597 12.8597 13.2388 13.2388 13.4254 13.4254 14.3477 14.3477 14.3775 14.3775 14.4329 14.4329 14.5002 14.5002 14.6023 14.6023 14.6618 14.6618 15.3740 15.3740 15.6328 15.6328 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 0.0000 0.0000 0.0000 0.0000 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 0.2165 ( 8796 PWs) bands (ev): -43.0872 -43.0872 -43.0837 -43.0837 -43.0603 -43.0603 -43.0263 -43.0263 -43.0237 -43.0237 -43.0184 -43.0184 -19.9030 -19.9030 -19.8680 -19.8680 -19.8629 -19.8629 -19.8047 -19.8047 -19.7315 -19.7315 -19.7036 -19.7036 -19.2961 -19.2961 -19.2573 -19.2573 -19.2345 -19.2345 -19.1729 -19.1729 -19.1096 -19.1096 -19.0901 -19.0901 -19.0741 -19.0741 -19.0505 -19.0505 -19.0241 -19.0241 -18.9499 -18.9499 -18.9244 -18.9244 -18.9028 -18.9028 -6.9843 -6.9843 6.4219 6.4219 6.4885 6.4885 6.7009 6.7009 10.7900 10.7900 10.8193 10.8193 11.5544 11.5544 11.9961 11.9961 12.0928 12.0928 12.2912 12.2912 12.3804 12.3804 12.4235 12.4235 13.0520 13.0520 13.2467 13.2467 13.4927 13.4927 14.1607 14.1607 14.4103 14.4103 14.5060 14.5060 14.5787 14.5787 14.6365 14.6365 14.6632 14.6632 15.4105 15.4105 15.7310 15.7310 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 0.0000 0.0000 0.0000 0.0000 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 0.4329 ( 8800 PWs) bands (ev): -43.0683 -43.0683 -43.0654 -43.0654 -43.0475 -43.0475 -43.0452 -43.0452 -43.0420 -43.0420 -43.0312 -43.0312 -19.9173 -19.9173 -19.8649 -19.8649 -19.8257 -19.8257 -19.7989 -19.7989 -19.7734 -19.7734 -19.7487 -19.7487 -19.2694 -19.2694 -19.2315 -19.2315 -19.1956 -19.1956 -19.1663 -19.1663 -19.1528 -19.1528 -19.1185 -19.1185 -19.0363 -19.0363 -19.0259 -19.0259 -18.9900 -18.9900 -18.9709 -18.9709 -18.9437 -18.9437 -18.9293 -18.9293 -6.9885 -6.9885 6.5201 6.5201 6.5292 6.5292 6.6465 6.6465 11.1903 11.1903 11.1979 11.1979 11.4254 11.4254 11.5043 11.5043 11.7786 11.7786 12.6232 12.6232 12.7419 12.7419 12.8052 12.8052 13.1938 13.1938 13.3282 13.3282 13.4365 13.4365 13.7916 13.7916 14.1245 14.1245 14.4609 14.4609 14.5319 14.5319 14.6855 14.6855 15.0677 15.0677 15.3121 15.3121 15.4509 15.4509 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 0.0044 0.0044 0.0000 0.0000 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 0.2165 ( 8809 PWs) bands (ev): -43.1170 -43.1170 -43.0560 -43.0560 -43.0537 -43.0537 -43.0372 -43.0372 -43.0179 -43.0179 -43.0176 -43.0176 -19.9544 -19.9544 -19.8597 -19.8597 -19.8418 -19.8418 -19.8017 -19.8017 -19.7817 -19.7817 -19.6300 -19.6300 -19.2828 -19.2828 -19.2575 -19.2575 -19.2208 -19.2208 -19.1903 -19.1903 -19.1556 -19.1556 -19.1032 -19.1032 -19.0777 -19.0777 -19.0122 -19.0122 -18.9819 -18.9819 -18.9701 -18.9701 -18.9532 -18.9532 -18.8835 -18.8835 -6.9989 -6.9989 6.4733 6.4733 6.6362 6.6362 6.7001 6.7001 9.6816 9.6816 11.3367 11.3367 11.9698 11.9698 11.9931 11.9931 12.1426 12.1426 12.4090 12.4090 12.4325 12.4325 12.6613 12.6613 12.9637 12.9637 13.2186 13.2186 13.6444 13.6444 14.1346 14.1346 14.1429 14.1429 14.2225 14.2225 14.6326 14.6326 14.6528 14.6528 14.7724 14.7724 14.9720 14.9720 15.3597 15.3597 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 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 0.4329 ( 8814 PWs) bands (ev): -43.0927 -43.0927 -43.0618 -43.0618 -43.0447 -43.0447 -43.0421 -43.0421 -43.0294 -43.0294 -43.0288 -43.0288 -19.9466 -19.9466 -19.8473 -19.8473 -19.8353 -19.8353 -19.8174 -19.8174 -19.7751 -19.7751 -19.6935 -19.6935 -19.2860 -19.2860 -19.2492 -19.2492 -19.2012 -19.2012 -19.1819 -19.1819 -19.1400 -19.1400 -19.0766 -19.0766 -19.0524 -19.0524 -19.0389 -19.0389 -19.0039 -19.0039 -18.9554 -18.9554 -18.9459 -18.9459 -18.9120 -18.9120 -6.9954 -6.9954 6.5488 6.5488 6.6072 6.6072 6.6155 6.6155 10.3101 10.3101 11.3596 11.3596 11.3855 11.3855 11.8930 11.8930 12.1946 12.1946 12.7558 12.7558 12.8050 12.8050 13.0482 13.0482 13.1829 13.1829 13.2446 13.2446 13.4867 13.4867 13.7199 13.7199 13.9939 13.9939 14.1538 14.1538 14.5877 14.5877 14.6364 14.6364 14.8003 14.8003 14.9182 14.9182 15.0976 15.0976 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 0.4641 0.4641 0.0000 0.0000 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 0.2165 ( 8796 PWs) bands (ev): -43.0877 -43.0877 -43.0833 -43.0833 -43.0603 -43.0603 -43.0257 -43.0257 -43.0240 -43.0240 -43.0186 -43.0186 -19.9563 -19.9563 -19.8515 -19.8515 -19.8453 -19.8453 -19.7924 -19.7924 -19.7255 -19.7255 -19.7043 -19.7043 -19.2851 -19.2851 -19.2644 -19.2644 -19.2308 -19.2308 -19.1865 -19.1865 -19.1072 -19.1072 -19.0891 -19.0891 -19.0672 -19.0672 -19.0425 -19.0425 -19.0235 -19.0235 -18.9528 -18.9528 -18.9318 -18.9318 -18.9020 -18.9020 -6.9961 -6.9961 6.5003 6.5003 6.5841 6.5841 6.7347 6.7347 10.4989 10.4989 10.6634 10.6634 11.6409 11.6409 11.9866 11.9866 12.1780 12.1780 12.4533 12.4533 12.4998 12.4998 12.5171 12.5171 12.7826 12.7826 13.3183 13.3183 13.5237 13.5237 14.0817 14.0817 14.1040 14.1040 14.3678 14.3678 14.5449 14.5449 14.6403 14.6403 14.6702 14.6702 15.2561 15.2561 15.5868 15.5868 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 0.0000 0.0000 0.0000 0.0000 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 0.4329 ( 8800 PWs) bands (ev): -43.0691 -43.0691 -43.0649 -43.0649 -43.0475 -43.0475 -43.0443 -43.0443 -43.0426 -43.0426 -43.0314 -43.0314 -19.9526 -19.9526 -19.8378 -19.8378 -19.8133 -19.8133 -19.8057 -19.8057 -19.7724 -19.7724 -19.7481 -19.7481 -19.2563 -19.2563 -19.2385 -19.2385 -19.2063 -19.2063 -19.1753 -19.1753 -19.1413 -19.1413 -19.1144 -19.1144 -19.0306 -19.0306 -19.0195 -19.0195 -18.9972 -18.9972 -18.9700 -18.9700 -18.9504 -18.9504 -18.9281 -18.9281 -6.9958 -6.9958 6.5736 6.5736 6.5904 6.5904 6.6634 6.6634 10.7691 10.7691 10.9614 10.9614 11.6672 11.6672 11.7237 11.7237 11.9554 11.9554 12.6877 12.6877 12.8238 12.8238 12.8613 12.8613 13.0483 13.0483 13.2724 13.2724 13.3719 13.3719 13.5870 13.5870 14.0751 14.0751 14.3185 14.3185 14.6756 14.6756 14.8237 14.8237 15.0407 15.0407 15.0763 15.0763 15.2473 15.2473 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 0.9999 0.9999 0.0000 0.0000 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 13.7179 ev ! total energy = -724.93384382 Ry Harris-Foulkes estimate = -724.93384382 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -246.42541226 Ry hartree contribution = 150.09105036 Ry xc contribution = -93.43138588 Ry ewald contribution = -535.16784475 Ry smearing contrib. (-TS) = -0.00025130 Ry convergence has been achieved in 10 iterations Writing output data file Ti6O.save init_run : 2.00s CPU 2.05s WALL ( 1 calls) electrons : 99.02s CPU 99.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 90.31s CPU 91.18s WALL ( 10 calls) sum_band : 7.99s CPU 8.07s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.62s CPU 0.62s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 399 calls) cegterg : 86.32s CPU 87.09s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.08s WALL ( 190 calls) addusdens : 0.05s CPU 0.06s WALL ( 10 calls) Called by *egterg: h_psi : 49.46s CPU 49.97s WALL ( 1255 calls) s_psi : 1.84s CPU 1.82s WALL ( 1255 calls) g_psi : 0.12s CPU 0.13s WALL ( 1046 calls) cdiaghg : 24.48s CPU 24.74s WALL ( 1236 calls) cegterg:over : 4.23s CPU 4.26s WALL ( 1046 calls) cegterg:upda : 4.22s CPU 4.23s WALL ( 1046 calls) cegterg:last : 1.22s CPU 1.22s WALL ( 209 calls) cdiaghg:chol : 1.55s CPU 1.50s WALL ( 1236 calls) cdiaghg:inve : 1.08s CPU 1.09s WALL ( 1236 calls) cdiaghg:para : 1.92s CPU 1.99s WALL ( 2472 calls) Called by h_psi: h_psi:vloc : 42.16s CPU 42.60s WALL ( 1255 calls) h_psi:vnl : 7.10s CPU 7.21s WALL ( 1255 calls) add_vuspsi : 3.74s CPU 3.90s WALL ( 1255 calls) General routines calbec : 4.29s CPU 4.26s WALL ( 1445 calls) fft : 0.11s CPU 0.11s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 45.84s CPU 46.37s WALL ( 276032 calls) interpolate : 0.07s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 14.82s CPU 14.93s WALL ( 276441 calls) PWSCF : 1m43.93s CPU 1m46.32s WALL This run was terminated on: 21: 5: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=