Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:15 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 53 15 3210 1529 231 Max 87 54 16 3215 1550 234 Sum 3115 1915 547 115633 55369 8363 bravais-lattice index = 14 lattice parameter (alat) = 10.8548 a.u. unit-cell volume = 904.3781 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 10.854796 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 4 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Te 6.00 127.60000 Te( 1.00) Mg 10.00 24.30500 Mg( 1.00) O 6.00 15.99940 O( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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 [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), 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 = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 115633 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 55369 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 392, 86) NL pseudopotentials 0.60 Mb ( 196, 202) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3214) G-vector shells 0.01 Mb ( 694) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 392, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.53 Mb ( 202, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 71.96477, renormalised to 72.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 83.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 total cpu time spent up to now is 12.5 secs total energy = -474.16416607 Ry Harris-Foulkes estimate = -476.57114451 Ry estimated scf accuracy < 3.17121090 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 4.9 total cpu time spent up to now is 20.3 secs total energy = -475.05296852 Ry Harris-Foulkes estimate = -477.44840609 Ry estimated scf accuracy < 5.39752079 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 4.2 total cpu time spent up to now is 25.9 secs total energy = -475.58384624 Ry Harris-Foulkes estimate = -475.72350240 Ry estimated scf accuracy < 0.32585742 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 5.4 total cpu time spent up to now is 34.1 secs total energy = -476.07450124 Ry Harris-Foulkes estimate = -476.12671915 Ry estimated scf accuracy < 0.27134439 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 1.1 total cpu time spent up to now is 38.3 secs total energy = -476.02244878 Ry Harris-Foulkes estimate = -476.07837426 Ry estimated scf accuracy < 0.16340252 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.1 total cpu time spent up to now is 44.0 secs total energy = -476.05078475 Ry Harris-Foulkes estimate = -476.05037696 Ry estimated scf accuracy < 0.00663643 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.22E-06, avg # of iterations = 12.1 total cpu time spent up to now is 53.6 secs total energy = -476.04823484 Ry Harris-Foulkes estimate = -476.05153371 Ry estimated scf accuracy < 0.00711561 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-06, avg # of iterations = 4.6 total cpu time spent up to now is 60.3 secs total energy = -476.04932121 Ry Harris-Foulkes estimate = -476.05033576 Ry estimated scf accuracy < 0.00240552 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 4.4 total cpu time spent up to now is 66.1 secs total energy = -476.04940635 Ry Harris-Foulkes estimate = -476.04967714 Ry estimated scf accuracy < 0.00063599 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-07, avg # of iterations = 3.5 total cpu time spent up to now is 71.8 secs total energy = -476.04957569 Ry Harris-Foulkes estimate = -476.04959747 Ry estimated scf accuracy < 0.00010618 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 3.8 total cpu time spent up to now is 77.6 secs total energy = -476.04957591 Ry Harris-Foulkes estimate = -476.04959988 Ry estimated scf accuracy < 0.00006540 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 1.8 total cpu time spent up to now is 82.1 secs total energy = -476.04957570 Ry Harris-Foulkes estimate = -476.04958021 Ry estimated scf accuracy < 0.00001260 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.5 total cpu time spent up to now is 89.0 secs total energy = -476.04958299 Ry Harris-Foulkes estimate = -476.04958280 Ry estimated scf accuracy < 0.00000079 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.10E-09, avg # of iterations = 5.6 total cpu time spent up to now is 95.6 secs total energy = -476.04958251 Ry Harris-Foulkes estimate = -476.04958318 Ry estimated scf accuracy < 0.00000167 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.6 total cpu time spent up to now is 101.7 secs total energy = -476.04958263 Ry Harris-Foulkes estimate = -476.04958271 Ry estimated scf accuracy < 0.00000020 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 3.5 total cpu time spent up to now is 107.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6879 PWs) bands (ev): -64.1928 -64.1928 -31.1403 -31.1403 -30.8524 -30.8524 -30.8524 -30.8524 -15.6402 -15.6402 -15.3958 -15.3958 -9.8721 -9.8721 -7.9112 -7.9112 -7.8279 -7.8279 -7.8279 -7.8279 -6.8602 -6.8602 -6.8602 -6.8602 -2.6290 -2.6290 -2.2030 -2.2030 -0.8872 -0.8872 -0.8872 -0.8872 -0.6234 -0.6234 -0.3235 -0.3235 -0.3235 -0.3235 3.8233 3.8233 4.3056 4.3056 4.3056 4.3056 7.0558 7.0558 7.4686 7.4686 7.4686 7.4686 7.5037 7.5037 7.5037 7.5037 8.0197 8.0197 8.0197 8.0197 8.0353 8.0353 8.5258 8.5258 8.6976 8.6976 8.6976 8.6976 9.1305 9.1305 9.1488 9.1488 9.1488 9.1488 11.2460 11.2460 14.2422 14.2422 14.2422 14.2422 14.6310 14.6310 14.8255 14.8255 14.8255 14.8255 16.4691 16.5691 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 0.0000 0.0000 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 0.2449 ( 6922 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.6095 -15.6095 -15.4122 -15.4122 -9.9030 -9.9030 -7.9772 -7.9772 -7.8575 -7.8575 -7.8107 -7.8107 -6.9119 -6.9119 -6.9089 -6.9089 -2.4994 -2.4994 -2.1600 -2.1600 -0.7712 -0.7712 -0.6845 -0.6845 -0.4850 -0.4850 -0.2868 -0.2868 -0.0960 -0.0960 3.6713 3.6713 4.1923 4.1923 4.3955 4.3955 6.8805 6.8805 7.2079 7.2079 7.2927 7.2927 7.2929 7.2929 7.3609 7.3609 7.7880 7.7880 7.7985 7.7985 7.9952 7.9952 8.1085 8.1085 8.5233 8.5233 8.6180 8.6180 8.9250 8.9250 8.9569 8.9569 9.0395 9.0395 11.8661 11.8661 14.7252 14.7252 14.7370 14.7370 14.9662 14.9662 15.3284 15.3284 15.4104 15.4104 16.7755 16.7755 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 0.0000 0.0000 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 0.4899 ( 6925 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5367 -15.5367 -15.4616 -15.4616 -9.9532 -9.9532 -8.1350 -8.1350 -7.8389 -7.8389 -7.7783 -7.7783 -6.9981 -6.9981 -6.9911 -6.9911 -2.2616 -2.2616 -2.1224 -2.1224 -0.5087 -0.5087 -0.4074 -0.4074 -0.3004 -0.3004 -0.1351 -0.1351 0.2970 0.2970 3.1386 3.1386 4.3451 4.3451 4.5886 4.5886 6.3878 6.3878 6.8368 6.8368 6.8541 6.8541 6.9950 6.9950 7.1320 7.1320 7.1320 7.1320 7.4695 7.4695 7.5285 7.5285 8.3067 8.3067 8.3878 8.3878 8.4829 8.4829 8.7419 8.7419 8.7964 8.7964 8.8086 8.8086 12.7726 12.7726 15.2367 15.2367 15.7153 15.7153 15.7682 15.7682 16.2826 16.2826 16.2862 16.2862 17.1600 17.1600 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 0.0000 0.0000 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 0.2309-0.0816 ( 6922 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.6095 -15.6095 -15.4122 -15.4122 -9.9030 -9.9030 -7.9772 -7.9772 -7.8575 -7.8575 -7.8107 -7.8107 -6.9119 -6.9119 -6.9089 -6.9089 -2.4994 -2.4994 -2.1600 -2.1600 -0.7712 -0.7712 -0.6845 -0.6845 -0.4850 -0.4850 -0.2868 -0.2868 -0.0960 -0.0960 3.6713 3.6713 4.1923 4.1923 4.3955 4.3955 6.8805 6.8805 7.2079 7.2079 7.2927 7.2927 7.2929 7.2929 7.3609 7.3609 7.7880 7.7880 7.7985 7.7985 7.9952 7.9952 8.1085 8.1085 8.5233 8.5233 8.6180 8.6180 8.9250 8.9250 8.9569 8.9569 9.0395 9.0395 11.8661 11.8661 14.7252 14.7252 14.7370 14.7370 14.9662 14.9662 15.3284 15.3284 15.4104 15.4104 16.7755 16.7756 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 0.0000 0.0000 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 0.1633 ( 6931 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.6018 -15.6018 -15.4147 -15.4147 -9.9164 -9.9164 -7.9429 -7.9429 -7.8774 -7.8774 -7.8457 -7.8457 -7.0065 -7.0065 -6.8502 -6.8502 -2.4544 -2.4544 -2.1442 -2.1442 -0.7050 -0.7050 -0.6184 -0.6184 -0.4905 -0.4905 -0.2315 -0.2315 -0.0431 -0.0431 3.7851 3.7851 4.2008 4.2008 4.2170 4.2170 6.7696 6.7696 6.9803 6.9803 7.1812 7.1812 7.3115 7.3115 7.4949 7.4949 7.7534 7.7534 7.9067 7.9067 7.9079 7.9079 7.9845 7.9845 8.4322 8.4322 8.4920 8.4920 8.7753 8.7753 8.8044 8.8044 9.1187 9.1187 12.0510 12.0510 14.8696 14.8696 14.9380 14.9380 15.2382 15.2382 15.4551 15.4551 15.5577 15.5577 16.6637 16.6638 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 0.0000 0.0000 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 0.4082 ( 6917 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5501 -15.5501 -15.4453 -15.4453 -9.9643 -9.9643 -8.0553 -8.0553 -7.9052 -7.9052 -7.8017 -7.8017 -7.1010 -7.1010 -6.8934 -6.8934 -2.2612 -2.2612 -2.0930 -2.0930 -0.5262 -0.5262 -0.3710 -0.3710 -0.2286 -0.2286 -0.1566 -0.1566 0.2802 0.2802 3.4695 3.4695 4.1227 4.1227 4.4380 4.4380 6.3296 6.3296 6.5247 6.5247 6.9483 6.9483 7.0717 7.0717 7.2426 7.2426 7.4304 7.4304 7.4855 7.4855 7.6952 7.6952 8.0529 8.0529 8.2361 8.2361 8.3255 8.3255 8.5472 8.5472 8.5988 8.5988 8.9767 8.9767 12.7980 12.7980 15.5998 15.5998 15.6963 15.6963 15.9091 15.9091 16.2997 16.2997 16.4479 16.4479 17.1043 17.1043 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 0.0000 0.0000 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 0.2309-0.5715 ( 6926 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5017 -15.5017 -15.4857 -15.4857 -9.9801 -9.9801 -8.1266 -8.1266 -7.8736 -7.8736 -7.8159 -7.8159 -7.0441 -7.0441 -6.9828 -6.9828 -2.1617 -2.1617 -2.1026 -2.1026 -0.4415 -0.4415 -0.2991 -0.2991 -0.1734 -0.1734 -0.0598 -0.0598 0.4178 0.4178 3.2487 3.2487 4.2159 4.2159 4.4843 4.4843 6.2895 6.2895 6.5543 6.5543 6.6483 6.6483 6.8060 6.8060 7.0140 7.0140 7.4071 7.4071 7.4851 7.4851 7.5274 7.5274 8.0573 8.0573 8.2044 8.2044 8.2779 8.2779 8.4955 8.4955 8.6282 8.6282 8.8160 8.8160 13.1092 13.1092 15.7774 15.7774 16.0863 16.0863 16.4797 16.4797 16.6059 16.6059 16.8400 16.8400 17.2745 17.2746 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 0.0000 0.0000 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 0.2309-0.3266 ( 6925 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5674 -15.5674 -15.4364 -15.4364 -9.9428 -9.9428 -8.0422 -8.0422 -7.9075 -7.9075 -7.7867 -7.7867 -6.9984 -6.9984 -6.9351 -6.9351 -2.3390 -2.3390 -2.1123 -2.1123 -0.6301 -0.6301 -0.4256 -0.4256 -0.3151 -0.3151 -0.2018 -0.2018 0.1558 0.1558 3.4928 3.4928 4.0662 4.0662 4.5284 4.5284 6.5620 6.5620 6.8581 6.8581 6.9462 6.9462 7.1574 7.1574 7.1911 7.1911 7.5298 7.5298 7.6059 7.6059 7.7602 7.7602 8.0759 8.0759 8.2602 8.2602 8.4356 8.4356 8.6780 8.6780 8.8247 8.8247 8.8993 8.8993 12.5279 12.5279 15.2460 15.2460 15.4510 15.4510 15.6129 15.6129 15.9080 15.9080 16.1824 16.1824 17.1347 17.1347 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 0.0000 0.0000 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 0.4619-0.1633 ( 6925 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5367 -15.5367 -15.4616 -15.4616 -9.9532 -9.9532 -8.1350 -8.1350 -7.8389 -7.8389 -7.7783 -7.7783 -6.9981 -6.9981 -6.9911 -6.9911 -2.2616 -2.2616 -2.1224 -2.1224 -0.5087 -0.5087 -0.4074 -0.4074 -0.3004 -0.3004 -0.1351 -0.1351 0.2970 0.2970 3.1386 3.1386 4.3451 4.3451 4.5886 4.5886 6.3878 6.3878 6.8368 6.8368 6.8541 6.8541 6.9950 6.9950 7.1320 7.1320 7.1320 7.1320 7.4695 7.4695 7.5285 7.5285 8.3067 8.3067 8.3878 8.3878 8.4829 8.4829 8.7419 8.7419 8.7964 8.7964 8.8086 8.8086 12.7726 12.7726 15.2367 15.2367 15.7153 15.7153 15.7682 15.7682 16.2826 16.2826 16.2862 16.2862 17.1600 17.1600 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 0.0000 0.0000 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 0.0816 ( 6917 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5501 -15.5501 -15.4453 -15.4453 -9.9643 -9.9643 -8.0553 -8.0553 -7.9052 -7.9052 -7.8017 -7.8017 -7.1010 -7.1010 -6.8934 -6.8934 -2.2612 -2.2612 -2.0930 -2.0930 -0.5262 -0.5262 -0.3710 -0.3710 -0.2286 -0.2286 -0.1566 -0.1566 0.2802 0.2802 3.4695 3.4695 4.1227 4.1227 4.4380 4.4380 6.3296 6.3296 6.5247 6.5247 6.9483 6.9483 7.0717 7.0717 7.2426 7.2426 7.4304 7.4304 7.4855 7.4855 7.6952 7.6952 8.0529 8.0529 8.2361 8.2361 8.3255 8.3255 8.5472 8.5472 8.5988 8.5988 8.9767 8.9767 12.7980 12.7980 15.5998 15.5998 15.6963 15.6963 15.9091 15.9091 16.2997 16.2997 16.4479 16.4479 17.1043 17.1043 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 0.0000 0.0000 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 0.3266 ( 6938 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5376 -15.5376 -15.4451 -15.4451 -10.0004 -10.0004 -7.9958 -7.9958 -7.9539 -7.9539 -7.8112 -7.8112 -7.2756 -7.2756 -6.8338 -6.8338 -2.1623 -2.1623 -2.0517 -2.0517 -0.3923 -0.3923 -0.3010 -0.3010 -0.1087 -0.1087 -0.0678 -0.0678 0.4428 0.4428 3.7565 3.7565 4.0335 4.0335 4.2401 4.2401 5.9414 5.9414 5.9598 5.9598 6.9847 6.9847 6.9887 6.9887 7.1882 7.1882 7.3618 7.3618 7.4969 7.4969 7.8448 7.8448 7.8583 7.8583 8.1355 8.1355 8.1877 8.1877 8.2604 8.2604 8.3012 8.3012 9.0802 9.0802 13.1142 13.1142 15.9272 15.9272 16.2905 16.2905 16.3284 16.3284 16.7662 16.7662 16.9950 16.9950 17.1139 17.1139 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 0.0000 0.0000 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 0.4619-0.6532 ( 6922 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5122 -15.5122 -15.4654 -15.4654 -10.0092 -10.0092 -8.0587 -8.0587 -7.9409 -7.9409 -7.8225 -7.8225 -7.2172 -7.2172 -6.8820 -6.8820 -2.1087 -2.1087 -2.0505 -2.0505 -0.3826 -0.3826 -0.2187 -0.2187 -0.0583 -0.0583 -0.0160 -0.0160 0.5219 0.5219 3.6160 3.6160 4.0507 4.0507 4.2629 4.2629 5.9297 5.9297 6.0543 6.0543 6.6367 6.6367 6.9477 6.9477 7.1975 7.1975 7.3658 7.3658 7.3868 7.3868 7.7567 7.7567 7.9147 7.9147 8.0029 8.0029 8.1881 8.1881 8.2005 8.2005 8.2988 8.2988 8.9622 8.9622 13.3092 13.3092 16.2868 16.2868 16.6198 16.6198 16.6609 16.6609 16.7763 16.7763 17.1376 17.1376 17.4794 17.4795 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 0.0000 0.0000 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 0.4619-0.4082 ( 6926 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5017 -15.5017 -15.4857 -15.4857 -9.9801 -9.9801 -8.1266 -8.1266 -7.8736 -7.8736 -7.8159 -7.8159 -7.0441 -7.0441 -6.9828 -6.9828 -2.1617 -2.1617 -2.1026 -2.1026 -0.4415 -0.4415 -0.2991 -0.2991 -0.1734 -0.1734 -0.0598 -0.0598 0.4178 0.4178 3.2487 3.2487 4.2159 4.2159 4.4843 4.4843 6.2895 6.2895 6.5543 6.5543 6.6483 6.6483 6.8060 6.8060 7.0140 7.0140 7.4071 7.4071 7.4851 7.4851 7.5274 7.5274 8.0573 8.0573 8.2044 8.2044 8.2779 8.2779 8.4955 8.4955 8.6282 8.6282 8.8160 8.8160 13.1092 13.1092 15.7774 15.7774 16.0863 16.0863 16.4797 16.4797 16.6058 16.6058 16.8400 16.8400 17.2744 17.2744 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 0.0000 0.0000 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 0.3464-0.2449 ( 6917 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5501 -15.5501 -15.4453 -15.4453 -9.9643 -9.9643 -8.0553 -8.0553 -7.9052 -7.9052 -7.8017 -7.8017 -7.1010 -7.1010 -6.8934 -6.8934 -2.2612 -2.2612 -2.0930 -2.0930 -0.5262 -0.5262 -0.3710 -0.3710 -0.2286 -0.2286 -0.1566 -0.1566 0.2802 0.2802 3.4695 3.4695 4.1227 4.1227 4.4380 4.4380 6.3296 6.3296 6.5247 6.5247 6.9483 6.9483 7.0717 7.0717 7.2426 7.2426 7.4304 7.4304 7.4855 7.4855 7.6952 7.6952 8.0529 8.0529 8.2361 8.2361 8.3255 8.3255 8.5472 8.5472 8.5988 8.5988 8.9767 8.9767 12.7980 12.7980 15.5998 15.5998 15.6963 15.6963 15.9091 15.9091 16.2997 16.2997 16.4479 16.4479 17.1043 17.1044 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 0.0000 0.0000 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 ( 6925 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5674 -15.5674 -15.4364 -15.4364 -9.9428 -9.9428 -8.0422 -8.0422 -7.9075 -7.9075 -7.7867 -7.7867 -6.9984 -6.9984 -6.9351 -6.9351 -2.3390 -2.3390 -2.1123 -2.1123 -0.6301 -0.6301 -0.4256 -0.4256 -0.3151 -0.3151 -0.2018 -0.2018 0.1558 0.1558 3.4928 3.4928 4.0662 4.0662 4.5284 4.5284 6.5620 6.5620 6.8581 6.8581 6.9462 6.9462 7.1574 7.1574 7.1911 7.1911 7.5298 7.5298 7.6059 7.6059 7.7602 7.7602 8.0759 8.0759 8.2602 8.2602 8.4356 8.4356 8.6780 8.6780 8.8247 8.8247 8.8993 8.8993 12.5279 12.5279 15.2460 15.2460 15.4510 15.4510 15.6129 15.6129 15.9080 15.9080 16.1824 16.1824 17.1344 17.1797 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 0.0000 0.0000 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 0.3464-0.7348 ( 6921 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5103 -15.5103 -15.4710 -15.4710 -9.9975 -9.9975 -8.0818 -8.0818 -7.9217 -7.9217 -7.8337 -7.8337 -7.1245 -7.1245 -6.9292 -6.9292 -2.1364 -2.1364 -2.0631 -2.0631 -0.4246 -0.4246 -0.2184 -0.2184 -0.0903 -0.0903 -0.0585 -0.0585 0.4727 0.4727 3.5347 3.5347 4.0186 4.0186 4.3370 4.3370 6.1507 6.1507 6.3555 6.3555 6.4816 6.4816 6.9778 6.9778 7.0531 7.0531 7.4746 7.4746 7.5255 7.5255 7.6478 7.6478 7.9015 7.9015 8.0549 8.0549 8.1404 8.1404 8.1692 8.1692 8.6238 8.6238 8.8220 8.8220 13.2382 13.2382 16.1645 16.1645 16.3839 16.3839 16.6973 16.6973 16.9679 16.9679 17.0629 17.0629 17.1818 17.1819 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 0.0000 0.0000 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 0.0816 ( 6926 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5017 -15.5017 -15.4857 -15.4857 -9.9801 -9.9801 -8.1266 -8.1266 -7.8736 -7.8736 -7.8159 -7.8159 -7.0441 -7.0441 -6.9828 -6.9828 -2.1617 -2.1617 -2.1026 -2.1026 -0.4415 -0.4415 -0.2991 -0.2991 -0.1734 -0.1734 -0.0598 -0.0598 0.4178 0.4178 3.2487 3.2487 4.2159 4.2159 4.4843 4.4843 6.2895 6.2895 6.5543 6.5543 6.6483 6.6483 6.8060 6.8060 7.0140 7.0140 7.4071 7.4071 7.4851 7.4851 7.5274 7.5274 8.0573 8.0573 8.2044 8.2044 8.2779 8.2779 8.4955 8.4955 8.6282 8.6282 8.8160 8.8160 13.1092 13.1092 15.7774 15.7774 16.0863 16.0863 16.4797 16.4797 16.6058 16.6058 16.8400 16.8400 17.2745 17.2746 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 0.0000 0.0000 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 0.5715 ( 6921 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5103 -15.5103 -15.4710 -15.4710 -9.9975 -9.9975 -8.0818 -8.0818 -7.9217 -7.9217 -7.8337 -7.8337 -7.1245 -7.1245 -6.9292 -6.9292 -2.1364 -2.1364 -2.0631 -2.0631 -0.4246 -0.4246 -0.2184 -0.2184 -0.0903 -0.0903 -0.0585 -0.0585 0.4727 0.4727 3.5347 3.5347 4.0186 4.0186 4.3370 4.3370 6.1507 6.1507 6.3555 6.3555 6.4816 6.4816 6.9778 6.9778 7.0531 7.0531 7.4746 7.4746 7.5255 7.5255 7.6478 7.6478 7.9015 7.9015 8.0549 8.0549 8.1404 8.1404 8.1692 8.1692 8.6238 8.6238 8.8220 8.8220 13.2382 13.2382 16.1645 16.1645 16.3839 16.3839 16.6973 16.6973 16.9679 16.9679 17.0629 17.0629 17.1818 17.1819 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 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 6922 PWs) bands (ev): -64.1928 -64.1928 -31.1404 -31.1404 -30.8525 -30.8525 -30.8525 -30.8525 -15.5122 -15.5122 -15.4654 -15.4654 -10.0092 -10.0092 -8.0587 -8.0587 -7.9409 -7.9409 -7.8225 -7.8225 -7.2172 -7.2172 -6.8820 -6.8820 -2.1087 -2.1087 -2.0505 -2.0505 -0.3826 -0.3826 -0.2187 -0.2187 -0.0583 -0.0583 -0.0160 -0.0160 0.5219 0.5219 3.6160 3.6160 4.0507 4.0507 4.2629 4.2629 5.9297 5.9297 6.0543 6.0543 6.6367 6.6367 6.9477 6.9477 7.1975 7.1975 7.3658 7.3658 7.3868 7.3868 7.7567 7.7567 7.9147 7.9147 8.0029 8.0029 8.1881 8.1881 8.2005 8.2005 8.2988 8.2988 8.9622 8.9622 13.3092 13.3092 16.2868 16.2868 16.6198 16.6198 16.6609 16.6609 16.7763 16.7763 17.1376 17.1377 17.4794 17.4795 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 0.0000 0.0000 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 9.8449 ev ! total energy = -476.04958267 Ry Harris-Foulkes estimate = -476.04958267 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.91192744 Ry hartree contribution = 111.85018207 Ry xc contribution = -120.65775691 Ry ewald contribution = -332.33008038 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Ba2MgTeO6.save init_run : 1.90s CPU 2.03s WALL ( 1 calls) electrons : 101.22s CPU 102.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.49s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 85.92s CPU 86.94s WALL ( 16 calls) sum_band : 13.35s CPU 13.46s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.11s WALL ( 17 calls) newd : 1.74s CPU 1.81s WALL ( 17 calls) mix_rho : 0.08s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.25s WALL ( 627 calls) cegterg : 83.32s CPU 84.15s WALL ( 304 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.36s WALL ( 304 calls) addusdens : 1.46s CPU 1.48s WALL ( 16 calls) Called by *egterg: h_psi : 51.39s CPU 52.01s WALL ( 1710 calls) s_psi : 3.07s CPU 3.05s WALL ( 1710 calls) g_psi : 0.09s CPU 0.10s WALL ( 1387 calls) cdiaghg : 21.25s CPU 21.42s WALL ( 1691 calls) cegterg:over : 2.91s CPU 2.88s WALL ( 1387 calls) cegterg:upda : 2.69s CPU 2.85s WALL ( 1387 calls) cegterg:last : 0.86s CPU 0.82s WALL ( 304 calls) cdiaghg:chol : 1.42s CPU 1.25s WALL ( 1691 calls) cdiaghg:inve : 0.81s CPU 0.88s WALL ( 1691 calls) cdiaghg:para : 1.64s CPU 1.61s WALL ( 3382 calls) Called by h_psi: h_psi:vloc : 44.72s CPU 45.30s WALL ( 1710 calls) h_psi:vnl : 6.46s CPU 6.53s WALL ( 1710 calls) add_vuspsi : 3.29s CPU 3.34s WALL ( 1710 calls) General routines calbec : 4.33s CPU 4.35s WALL ( 2014 calls) fft : 0.26s CPU 0.22s WALL ( 511 calls) ffts : 0.04s CPU 0.04s WALL ( 132 calls) fftw : 49.77s CPU 50.56s WALL ( 329304 calls) interpolate : 0.11s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 16.38s CPU 16.50s WALL ( 329947 calls) PWSCF : 1m47.53s CPU 1m50.06s WALL This run was terminated on: 14:20: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=