Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:56: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 29 8 2832 1349 190 Max 49 30 9 2839 1367 196 Sum 3463 2107 583 204143 97719 13963 bravais-lattice index = 14 lattice parameter (alat) = 11.4179 a.u. unit-cell volume = 1593.2716 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 174.00 number of Kohn-Sham states= 208 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)= 11.417913 celldm(2)= 1.000000 celldm(3)= 1.235944 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 1.235944 ) 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 0.809098 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2696993), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2696993), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2696993), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2696993), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2696993), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 204143 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 97719 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 338, 208) NL pseudopotentials 1.03 Mb ( 169, 400) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2834) G-vector shells 0.01 Mb ( 1348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.29 Mb ( 338, 832) Each subspace H/S matrix 0.29 Mb ( 138, 138) Each matrix 2.54 Mb ( 400, 2, 208) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 173.98926, renormalised to 174.00000 Starting wfc are 274 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 64.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 16.3 secs total energy = -1444.34611132 Ry Harris-Foulkes estimate = -1448.05687521 Ry estimated scf accuracy < 5.05541352 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 5.0 total cpu time spent up to now is 34.9 secs total energy = -1443.39351557 Ry Harris-Foulkes estimate = -1449.58032614 Ry estimated scf accuracy < 15.98493375 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-03, avg # of iterations = 4.4 total cpu time spent up to now is 51.3 secs total energy = -1446.68928926 Ry Harris-Foulkes estimate = -1447.48012399 Ry estimated scf accuracy < 2.15707241 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 4.6 total cpu time spent up to now is 64.1 secs total energy = -1446.96068800 Ry Harris-Foulkes estimate = -1447.00523141 Ry estimated scf accuracy < 0.14127909 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 6.1 total cpu time spent up to now is 81.8 secs total energy = -1446.98427651 Ry Harris-Foulkes estimate = -1446.99632605 Ry estimated scf accuracy < 0.03150676 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 4.8 total cpu time spent up to now is 96.5 secs total energy = -1446.99068236 Ry Harris-Foulkes estimate = -1446.99298726 Ry estimated scf accuracy < 0.00583193 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 3.0 total cpu time spent up to now is 107.0 secs total energy = -1446.99140724 Ry Harris-Foulkes estimate = -1446.99158852 Ry estimated scf accuracy < 0.00049922 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 4.7 total cpu time spent up to now is 122.8 secs total energy = -1446.99169136 Ry Harris-Foulkes estimate = -1446.99176187 Ry estimated scf accuracy < 0.00020185 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 3.4 total cpu time spent up to now is 133.5 secs total energy = -1446.99169906 Ry Harris-Foulkes estimate = -1446.99171294 Ry estimated scf accuracy < 0.00004554 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 4.1 total cpu time spent up to now is 147.7 secs total energy = -1446.99171631 Ry Harris-Foulkes estimate = -1446.99171952 Ry estimated scf accuracy < 0.00000712 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 4.1 total cpu time spent up to now is 161.5 secs total energy = -1446.99171790 Ry Harris-Foulkes estimate = -1446.99171799 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 4.3 total cpu time spent up to now is 177.0 secs total energy = -1446.99171807 Ry Harris-Foulkes estimate = -1446.99171808 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 4.2 total cpu time spent up to now is 189.2 secs total energy = -1446.99171807 Ry Harris-Foulkes estimate = -1446.99171808 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 3.4 total cpu time spent up to now is 199.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12167 PWs) bands (ev): -62.2562 -62.2562 -62.2560 -62.2560 -62.2347 -62.2347 -42.4805 -42.4805 -42.3535 -42.3535 -42.3278 -42.3278 -42.3278 -42.3278 -42.2659 -42.2659 -42.2659 -42.2659 -29.2086 -29.2086 -29.2078 -29.2078 -29.1888 -29.1888 -28.9284 -28.9284 -28.9272 -28.9272 -28.9136 -28.9136 -28.9134 -28.9134 -28.9118 -28.9118 -28.8875 -28.8875 -20.1851 -20.1851 -20.1784 -20.1784 -20.1503 -20.1503 -20.1455 -20.1455 -19.9467 -19.9467 -19.7862 -19.7862 -18.6104 -18.6104 -18.2654 -18.2654 -18.1552 -18.1552 -18.0364 -18.0364 -18.0146 -18.0146 -17.9397 -17.9397 -17.8979 -17.8979 -17.8962 -17.8962 -17.4235 -17.4235 -17.3874 -17.3874 -17.3501 -17.3501 -17.3380 -17.3380 -7.2429 -7.2429 -6.7767 -6.7767 -6.7672 -6.7672 -6.1871 -6.1871 -6.0589 -6.0589 -6.0369 -6.0369 -6.0162 -6.0162 -5.7190 -5.7190 -5.6713 -5.6713 -5.5942 -5.5942 -5.5877 -5.5877 5.0969 5.0969 5.6435 5.6435 5.8953 5.8953 5.9076 5.9076 5.9118 5.9118 6.0534 6.0534 6.0605 6.0605 6.1164 6.1164 6.5089 6.5089 6.8514 6.8514 6.8538 6.8538 6.9635 6.9635 7.1502 7.1502 7.1627 7.1627 7.8618 7.8618 7.9098 7.9098 7.9311 7.9311 8.2059 8.2059 8.4254 8.4254 8.4363 8.4363 8.4685 8.4685 8.5990 8.5990 8.6062 8.6062 8.6075 8.6075 8.6192 8.6192 8.8545 8.8545 8.8556 8.8556 8.9337 8.9337 8.9375 8.9375 8.9558 8.9558 9.2872 9.2872 9.4272 9.4272 9.4553 9.4553 10.8082 10.8082 11.1362 11.1362 11.1451 11.1451 11.6590 11.6590 12.8471 12.8471 13.0587 13.0587 13.1129 13.1129 14.2385 14.2385 14.2745 14.2745 14.5558 14.5558 14.5845 14.5845 14.9882 14.9882 14.9952 14.9952 15.4573 15.4573 15.4951 15.4951 15.7397 15.7397 15.9633 15.9633 16.5055 16.5055 16.5321 16.5321 16.7249 16.7249 16.8778 16.8778 17.3272 17.3273 17.3391 17.3391 17.7211 17.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2697 ( 12172 PWs) bands (ev): -62.2562 -62.2562 -62.2560 -62.2560 -62.2347 -62.2347 -42.4803 -42.4803 -42.3535 -42.3535 -42.3278 -42.3278 -42.3277 -42.3277 -42.2660 -42.2660 -42.2660 -42.2660 -29.2086 -29.2086 -29.2078 -29.2078 -29.1888 -29.1888 -28.9284 -28.9284 -28.9272 -28.9272 -28.9136 -28.9136 -28.9134 -28.9134 -28.9117 -28.9117 -28.8875 -28.8875 -20.1851 -20.1851 -20.1775 -20.1775 -20.1507 -20.1507 -20.1455 -20.1455 -19.9465 -19.9465 -19.7869 -19.7869 -18.6097 -18.6097 -18.2660 -18.2660 -18.1551 -18.1551 -18.0365 -18.0365 -18.0145 -18.0145 -17.9396 -17.9396 -17.8979 -17.8979 -17.8956 -17.8956 -17.4247 -17.4247 -17.3873 -17.3873 -17.3502 -17.3502 -17.3378 -17.3378 -7.1677 -7.1677 -6.7913 -6.7913 -6.7829 -6.7829 -6.4649 -6.4649 -5.9729 -5.9729 -5.9530 -5.9530 -5.8506 -5.8506 -5.7687 -5.7687 -5.7157 -5.7157 -5.6205 -5.6205 -5.5671 -5.5671 4.9076 4.9076 5.4968 5.4968 5.7768 5.7768 5.7807 5.7807 5.9526 5.9526 6.0822 6.0822 6.0854 6.0854 6.1373 6.1373 6.9391 6.9391 6.9672 6.9672 6.9854 6.9854 7.3013 7.3013 7.3029 7.3029 7.3755 7.3755 7.6804 7.6804 7.7850 7.7850 7.7955 7.7955 8.2416 8.2416 8.2982 8.2982 8.3959 8.3959 8.4304 8.4304 8.4942 8.4942 8.5042 8.5042 8.5953 8.5953 8.6038 8.6038 8.7029 8.7029 8.9547 8.9547 8.9633 8.9633 9.0211 9.0211 9.0250 9.0250 9.1163 9.1163 9.3235 9.3235 9.3521 9.3521 10.7815 10.7815 11.2535 11.2535 11.2605 11.2605 11.8940 11.8940 12.6550 12.6550 12.9775 12.9775 13.0309 13.0309 14.2519 14.2519 14.2842 14.2842 14.4603 14.4603 14.6891 14.6891 14.8811 14.8811 14.8893 14.8893 15.4385 15.4385 15.4778 15.4778 15.9746 15.9746 16.1761 16.1761 16.4270 16.4270 16.4484 16.4484 16.8594 16.8594 17.0266 17.0266 17.3321 17.3321 17.3489 17.3489 17.5927 17.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12190 PWs) bands (ev): -62.2562 -62.2562 -62.2561 -62.2561 -62.2347 -62.2347 -42.4715 -42.4715 -42.3468 -42.3468 -42.3361 -42.3361 -42.3280 -42.3280 -42.2740 -42.2740 -42.2656 -42.2656 -29.2086 -29.2086 -29.2078 -29.2078 -29.1890 -29.1890 -28.9284 -28.9284 -28.9272 -28.9272 -28.9138 -28.9138 -28.9132 -28.9132 -28.9117 -28.9117 -28.8877 -28.8877 -20.1724 -20.1724 -20.1533 -20.1533 -20.1374 -20.1374 -20.1234 -20.1234 -19.9416 -19.9416 -19.8121 -19.8121 -18.5571 -18.5571 -18.2430 -18.2430 -18.1758 -18.1758 -18.0414 -18.0414 -17.9948 -17.9948 -17.9640 -17.9640 -17.9178 -17.9178 -17.8760 -17.8760 -17.4699 -17.4699 -17.4323 -17.4323 -17.3758 -17.3758 -17.3679 -17.3679 -7.0979 -7.0979 -6.7623 -6.7623 -6.6638 -6.6638 -6.1522 -6.1522 -6.1310 -6.1310 -6.0655 -6.0655 -6.0220 -6.0220 -5.8105 -5.8105 -5.7531 -5.7531 -5.5874 -5.5874 -5.5793 -5.5793 5.4372 5.4372 5.6562 5.6562 5.9331 5.9331 5.9491 5.9491 5.9960 5.9960 6.0922 6.0922 6.1720 6.1720 6.2602 6.2602 6.7299 6.7299 6.9433 6.9433 6.9820 6.9820 7.0902 7.0902 7.2138 7.2138 7.2966 7.2966 7.7795 7.7795 7.8679 7.8679 7.8873 7.8873 7.9654 7.9654 8.0678 8.0678 8.1746 8.1746 8.2198 8.2198 8.3547 8.3547 8.4250 8.4250 8.5026 8.5026 8.6442 8.6442 8.7130 8.7130 8.8692 8.8692 8.8960 8.8960 8.9501 8.9501 8.9832 8.9832 9.2300 9.2300 9.2736 9.2736 9.3301 9.3301 11.0022 11.0022 11.4374 11.4374 11.5536 11.5536 11.7462 11.7462 12.5941 12.5941 12.8419 12.8419 12.9131 12.9131 13.8175 13.8175 14.4744 14.4744 14.6109 14.6109 14.8820 14.8820 15.0012 15.0012 15.0569 15.0569 15.2493 15.2493 15.3689 15.3689 15.5271 15.5271 16.0397 16.0397 16.4846 16.4846 16.6009 16.6009 16.7112 16.7112 16.7370 16.7370 17.0704 17.0704 17.1389 17.1389 17.2244 17.2244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2697 ( 12190 PWs) bands (ev): -62.2562 -62.2562 -62.2561 -62.2561 -62.2347 -62.2347 -42.4716 -42.4716 -42.3469 -42.3469 -42.3359 -42.3359 -42.3280 -42.3280 -42.2740 -42.2740 -42.2657 -42.2657 -29.2085 -29.2085 -29.2078 -29.2078 -29.1890 -29.1890 -28.9284 -28.9284 -28.9272 -28.9272 -28.9138 -28.9138 -28.9132 -28.9132 -28.9117 -28.9117 -28.8876 -28.8876 -20.1722 -20.1722 -20.1530 -20.1530 -20.1372 -20.1372 -20.1235 -20.1235 -19.9414 -19.9414 -19.8128 -19.8128 -18.5564 -18.5564 -18.2436 -18.2436 -18.1757 -18.1757 -18.0414 -18.0414 -17.9947 -17.9947 -17.9640 -17.9640 -17.9174 -17.9174 -17.8760 -17.8760 -17.4706 -17.4706 -17.4324 -17.4324 -17.3761 -17.3761 -17.3679 -17.3679 -7.0310 -7.0310 -6.7859 -6.7859 -6.6739 -6.6739 -6.3997 -6.3997 -6.0412 -6.0412 -5.9740 -5.9740 -5.9144 -5.9144 -5.8479 -5.8479 -5.7863 -5.7863 -5.6073 -5.6073 -5.5623 -5.5623 5.2449 5.2449 5.6406 5.6406 5.9098 5.9098 5.9264 5.9264 5.9351 5.9351 6.1184 6.1184 6.3016 6.3016 6.3104 6.3104 6.7926 6.7926 6.9621 6.9621 6.9848 6.9848 7.1387 7.1387 7.2820 7.2820 7.5135 7.5135 7.6435 7.6435 7.8226 7.8226 7.8619 7.8619 8.0362 8.0362 8.0732 8.0732 8.2381 8.2381 8.2471 8.2471 8.3690 8.3690 8.4381 8.4381 8.5341 8.5341 8.6072 8.6072 8.6910 8.6910 8.7806 8.7806 8.8628 8.8628 8.9531 8.9531 8.9900 8.9900 9.1839 9.1839 9.2120 9.2120 9.2709 9.2709 11.0198 11.0198 11.4569 11.4569 11.6225 11.6225 11.8450 11.8450 12.5207 12.5207 12.7993 12.7993 12.8415 12.8415 13.7066 13.7066 14.4768 14.4768 14.6154 14.6154 14.8948 14.8948 14.9248 14.9248 14.9955 14.9955 15.2942 15.2942 15.3665 15.3665 15.5383 15.5383 16.0848 16.0848 16.4184 16.4184 16.6659 16.6659 16.7723 16.7723 16.8740 16.8740 17.0063 17.0063 17.1497 17.1497 17.2671 17.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12222 PWs) bands (ev): -62.2562 -62.2562 -62.2561 -62.2561 -62.2347 -62.2347 -42.4613 -42.4613 -42.3512 -42.3512 -42.3321 -42.3321 -42.3285 -42.3285 -42.2847 -42.2847 -42.2653 -42.2653 -29.2084 -29.2084 -29.2079 -29.2079 -29.1891 -29.1891 -28.9284 -28.9284 -28.9273 -28.9273 -28.9138 -28.9138 -28.9131 -28.9131 -28.9117 -28.9117 -28.8878 -28.8878 -20.1582 -20.1582 -20.1510 -20.1510 -20.1074 -20.1074 -20.0903 -20.0903 -19.9307 -19.9307 -19.8502 -19.8502 -18.4804 -18.4804 -18.2550 -18.2550 -18.1862 -18.1862 -18.0503 -18.0503 -17.9953 -17.9953 -17.9461 -17.9461 -17.9341 -17.9341 -17.8610 -17.8610 -17.5237 -17.5237 -17.5133 -17.5133 -17.3910 -17.3910 -17.3810 -17.3810 -6.9390 -6.9390 -6.6731 -6.6731 -6.5188 -6.5188 -6.3146 -6.3146 -6.1815 -6.1815 -6.0450 -6.0450 -6.0140 -6.0140 -5.9499 -5.9499 -5.8051 -5.8051 -5.5826 -5.5826 -5.5685 -5.5685 5.6983 5.6983 5.7902 5.7902 5.9397 5.9397 6.1545 6.1545 6.1780 6.1780 6.2119 6.2119 6.3117 6.3117 6.6199 6.6199 6.6537 6.6537 7.0160 7.0160 7.0251 7.0251 7.1064 7.1064 7.3511 7.3511 7.5142 7.5142 7.5160 7.5160 7.5388 7.5388 7.5892 7.5892 7.9442 7.9442 7.9510 7.9510 8.0153 8.0153 8.0953 8.0953 8.1707 8.1707 8.2174 8.2174 8.4033 8.4033 8.5649 8.5649 8.6560 8.6560 8.6957 8.6957 8.8475 8.8475 8.9519 8.9519 8.9793 8.9793 9.0591 9.0591 9.2308 9.2308 9.3742 9.3742 11.0803 11.0803 11.8446 11.8446 11.8607 11.8607 12.3001 12.3001 12.3581 12.3581 12.4157 12.4157 12.5563 12.5563 13.5263 13.5263 14.5397 14.5397 14.6404 14.6404 14.9032 14.9032 14.9639 14.9639 14.9712 14.9712 15.0800 15.0800 15.1833 15.1833 15.4680 15.4680 15.9394 15.9394 16.4903 16.4903 16.5587 16.5587 16.6902 16.6902 16.7261 16.7261 16.8371 16.8371 16.9327 16.9327 17.0367 17.0367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2697 ( 12184 PWs) bands (ev): -62.2561 -62.2561 -62.2561 -62.2561 -62.2347 -62.2347 -42.4612 -42.4612 -42.3510 -42.3510 -42.3322 -42.3322 -42.3283 -42.3283 -42.2845 -42.2845 -42.2653 -42.2653 -29.2084 -29.2084 -29.2079 -29.2079 -29.1891 -29.1891 -28.9283 -28.9283 -28.9273 -28.9273 -28.9138 -28.9138 -28.9130 -28.9130 -28.9116 -28.9116 -28.8878 -28.8878 -20.1577 -20.1577 -20.1512 -20.1512 -20.1074 -20.1074 -20.0899 -20.0899 -19.9306 -19.9306 -19.8508 -19.8508 -18.4797 -18.4797 -18.2554 -18.2554 -18.1865 -18.1865 -18.0501 -18.0501 -17.9948 -17.9948 -17.9461 -17.9461 -17.9341 -17.9341 -17.8609 -17.8609 -17.5237 -17.5237 -17.5135 -17.5135 -17.3916 -17.3916 -17.3809 -17.3809 -6.9181 -6.9181 -6.6685 -6.6685 -6.5185 -6.5185 -6.3524 -6.3524 -6.1801 -6.1801 -6.0496 -6.0496 -6.0408 -6.0408 -5.9237 -5.9237 -5.7960 -5.7960 -5.5879 -5.5879 -5.5572 -5.5572 5.7511 5.7511 5.8759 5.8759 5.9492 5.9492 5.9856 5.9856 6.0807 6.0807 6.2770 6.2770 6.5185 6.5185 6.5960 6.5960 6.6425 6.6425 6.6821 6.6821 6.8764 6.8764 7.1143 7.1143 7.3456 7.3456 7.4361 7.4361 7.5688 7.5688 7.6505 7.6505 7.7710 7.7710 7.8159 7.8159 7.9521 7.9521 8.0692 8.0692 8.1328 8.1328 8.2020 8.2020 8.3715 8.3715 8.5361 8.5361 8.6656 8.6656 8.6691 8.6691 8.7061 8.7061 8.8233 8.8233 8.8763 8.8763 8.9794 8.9794 9.1235 9.1235 9.1502 9.1502 9.3190 9.3190 11.1021 11.1021 11.7501 11.7501 11.8288 11.8288 12.3124 12.3124 12.4029 12.4029 12.4106 12.4106 12.5503 12.5503 13.3455 13.3455 14.5367 14.5367 14.5866 14.5866 14.9186 14.9186 14.9614 14.9614 15.0295 15.0295 15.0963 15.0963 15.2179 15.2179 15.4942 15.4942 16.0258 16.0258 16.1663 16.1663 16.4412 16.4412 16.6546 16.6546 16.8222 16.8222 16.9366 16.9366 16.9545 16.9545 17.1805 17.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 12200 PWs) bands (ev): -62.2562 -62.2562 -62.2561 -62.2561 -62.2347 -62.2347 -42.4614 -42.4614 -42.3439 -42.3439 -42.3393 -42.3393 -42.3309 -42.3309 -42.2781 -42.2781 -42.2691 -42.2691 -29.2083 -29.2083 -29.2079 -29.2079 -29.1891 -29.1891 -28.9282 -28.9282 -28.9274 -28.9274 -28.9137 -28.9137 -28.9132 -28.9132 -28.9116 -28.9116 -28.8878 -28.8878 -20.1557 -20.1557 -20.1444 -20.1444 -20.1099 -20.1099 -20.0972 -20.0972 -19.9326 -19.9326 -19.8479 -19.8479 -18.4847 -18.4847 -18.2264 -18.2264 -18.2041 -18.2041 -18.0868 -18.0868 -17.9820 -17.9820 -17.9385 -17.9385 -17.9070 -17.9070 -17.8758 -17.8758 -17.5414 -17.5414 -17.4788 -17.4788 -17.4158 -17.4158 -17.3760 -17.3760 -6.8844 -6.8844 -6.7345 -6.7345 -6.5830 -6.5830 -6.2304 -6.2304 -6.1204 -6.1204 -6.1104 -6.1104 -6.0346 -6.0346 -5.8903 -5.8903 -5.8554 -5.8554 -5.5784 -5.5784 -5.5705 -5.5705 5.7408 5.7408 5.9380 5.9380 5.9454 5.9454 6.0160 6.0160 6.0920 6.0920 6.2218 6.2218 6.2743 6.2743 6.5644 6.5644 6.8087 6.8087 6.9538 6.9538 6.9603 6.9603 6.9808 6.9808 7.3993 7.3993 7.4195 7.4195 7.6675 7.6675 7.6805 7.6805 7.8063 7.8063 7.8178 7.8178 7.8546 7.8546 7.9280 7.9280 8.1725 8.1725 8.2305 8.2305 8.3327 8.3327 8.3675 8.3675 8.4885 8.4885 8.6762 8.6762 8.7196 8.7196 8.7676 8.7676 8.9022 8.9022 9.0411 9.0411 9.1342 9.1342 9.1713 9.1713 9.2278 9.2278 11.3273 11.3273 11.6352 11.6352 11.8272 11.8272 12.1257 12.1257 12.3285 12.3285 12.4868 12.4868 12.7793 12.7793 13.6858 13.6858 14.3862 14.3862 14.6734 14.6734 14.7724 14.7724 14.9492 14.9492 15.0241 15.0241 15.0656 15.0656 15.3191 15.3191 15.3630 15.3630 15.9560 15.9560 16.2767 16.2767 16.5886 16.5886 16.7322 16.7322 16.8835 16.8835 16.9555 16.9555 17.0140 17.0140 17.0307 17.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2697 ( 12208 PWs) bands (ev): -62.2562 -62.2562 -62.2561 -62.2561 -62.2347 -62.2347 -42.4612 -42.4612 -42.3440 -42.3440 -42.3392 -42.3392 -42.3309 -42.3309 -42.2782 -42.2782 -42.2693 -42.2693 -29.2083 -29.2083 -29.2079 -29.2079 -29.1891 -29.1891 -28.9283 -28.9283 -28.9274 -28.9274 -28.9137 -28.9137 -28.9132 -28.9132 -28.9116 -28.9116 -28.8878 -28.8878 -20.1555 -20.1555 -20.1445 -20.1445 -20.1095 -20.1095 -20.0972 -20.0972 -19.9326 -19.9326 -19.8486 -19.8486 -18.4840 -18.4840 -18.2271 -18.2271 -18.2042 -18.2042 -18.0866 -18.0866 -17.9816 -17.9816 -17.9385 -17.9385 -17.9069 -17.9069 -17.8758 -17.8758 -17.5414 -17.5414 -17.4792 -17.4792 -17.4158 -17.4158 -17.3763 -17.3763 -6.8415 -6.8415 -6.7510 -6.7510 -6.5771 -6.5771 -6.3275 -6.3275 -6.1393 -6.1393 -6.0770 -6.0770 -5.9741 -5.9741 -5.9006 -5.9006 -5.8556 -5.8556 -5.5852 -5.5852 -5.5638 -5.5638 5.7467 5.7467 5.8208 5.8208 5.9357 5.9357 6.0310 6.0310 6.1265 6.1265 6.1935 6.1935 6.5383 6.5383 6.5652 6.5652 6.7151 6.7151 6.8253 6.8253 6.9532 6.9532 7.0457 7.0457 7.1553 7.1553 7.4199 7.4199 7.5133 7.5133 7.7169 7.7169 7.7278 7.7278 7.8271 7.8271 7.8886 7.8886 8.1339 8.1339 8.2219 8.2219 8.4092 8.4092 8.4322 8.4322 8.4670 8.4670 8.5337 8.5337 8.6823 8.6823 8.7064 8.7064 8.7687 8.7687 8.8849 8.8849 9.0249 9.0249 9.0788 9.0788 9.1459 9.1459 9.1986 9.1986 11.3413 11.3413 11.6011 11.6011 11.7581 11.7581 12.1378 12.1378 12.3914 12.3914 12.4800 12.4800 12.7150 12.7150 13.4857 13.4857 14.4041 14.4041 14.6858 14.6858 14.7452 14.7452 14.9624 14.9624 14.9989 14.9989 15.1603 15.1603 15.3478 15.3478 15.4064 15.4064 16.0346 16.0346 16.3880 16.3880 16.5553 16.5553 16.6466 16.6466 16.7485 16.7485 16.9526 16.9526 17.0672 17.0672 17.1379 17.1379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2697 ( 12190 PWs) bands (ev): -62.2562 -62.2562 -62.2561 -62.2561 -62.2347 -62.2347 -42.4716 -42.4716 -42.3468 -42.3468 -42.3361 -42.3361 -42.3281 -42.3281 -42.2739 -42.2739 -42.2656 -42.2656 -29.2085 -29.2085 -29.2078 -29.2078 -29.1890 -29.1890 -28.9284 -28.9284 -28.9272 -28.9272 -28.9138 -28.9138 -28.9132 -28.9132 -28.9117 -28.9117 -28.8876 -28.8876 -20.1720 -20.1720 -20.1532 -20.1532 -20.1374 -20.1374 -20.1233 -20.1233 -19.9414 -19.9414 -19.8128 -19.8128 -18.5564 -18.5564 -18.2437 -18.2437 -18.1757 -18.1757 -18.0413 -18.0413 -17.9946 -17.9946 -17.9639 -17.9639 -17.9174 -17.9174 -17.8759 -17.8759 -17.4706 -17.4706 -17.4324 -17.4324 -17.3760 -17.3760 -17.3679 -17.3679 -7.0385 -7.0385 -6.7740 -6.7740 -6.6772 -6.6772 -6.3914 -6.3914 -6.0318 -6.0318 -5.9682 -5.9682 -5.9544 -5.9544 -5.8567 -5.8567 -5.7691 -5.7691 -5.6012 -5.6012 -5.5616 -5.5616 5.2455 5.2455 5.7364 5.7364 5.8878 5.8878 5.9410 5.9410 6.0235 6.0235 6.0885 6.0885 6.1741 6.1741 6.3380 6.3380 6.5103 6.5103 6.9904 6.9904 7.1156 7.1156 7.1585 7.1585 7.3553 7.3553 7.3630 7.3630 7.6237 7.6237 7.8641 7.8641 7.9047 7.9047 8.1113 8.1113 8.1323 8.1323 8.2003 8.2003 8.2719 8.2719 8.4148 8.4148 8.4456 8.4456 8.4798 8.4798 8.6995 8.6995 8.7297 8.7297 8.7527 8.7527 8.7899 8.7899 8.9424 8.9424 8.9657 8.9657 9.1628 9.1628 9.2198 9.2198 9.2549 9.2549 11.0034 11.0034 11.4712 11.4712 11.6310 11.6310 11.8222 11.8222 12.4885 12.4885 12.8246 12.8246 12.8677 12.8677 13.6909 13.6909 14.4889 14.4889 14.6753 14.6753 14.8802 14.8802 14.9115 14.9115 14.9857 14.9857 15.2753 15.2753 15.3510 15.3510 15.5247 15.5247 15.7827 15.7827 16.5388 16.5388 16.6259 16.6259 16.7262 16.7262 16.8563 16.8563 17.2109 17.2110 17.2807 17.2807 17.3069 17.3069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2172 ev ! total energy = -1446.99171807 Ry Harris-Foulkes estimate = -1446.99171807 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -532.45398606 Ry hartree contribution = 351.37029501 Ry xc contribution = -247.47361183 Ry ewald contribution = -1018.43441480 Ry smearing contrib. (-TS) = -0.00000038 Ry convergence has been achieved in 14 iterations Writing output data file Mg3Nb6O11.save init_run : 4.42s CPU 4.55s WALL ( 1 calls) electrons : 191.74s CPU 193.12s WALL ( 1 calls) Called by init_run: wfcinit : 3.95s CPU 4.02s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 170.63s CPU 171.77s WALL ( 14 calls) sum_band : 19.22s CPU 19.41s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.21s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.20s CPU 0.19s WALL ( 15 calls) newd : 1.46s CPU 1.49s WALL ( 15 calls) mix_rho : 0.19s CPU 0.20s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 261 calls) cegterg : 168.56s CPU 169.63s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.33s WALL ( 126 calls) addusdens : 0.72s CPU 0.73s WALL ( 14 calls) Called by *egterg: h_psi : 84.46s CPU 85.36s WALL ( 659 calls) s_psi : 8.05s CPU 7.99s WALL ( 659 calls) g_psi : 0.10s CPU 0.09s WALL ( 524 calls) cdiaghg : 61.26s CPU 61.52s WALL ( 650 calls) cegterg:over : 7.50s CPU 7.47s WALL ( 524 calls) cegterg:upda : 4.74s CPU 4.69s WALL ( 524 calls) cegterg:last : 1.84s CPU 1.85s WALL ( 126 calls) cdiaghg:chol : 2.54s CPU 2.64s WALL ( 650 calls) cdiaghg:inve : 2.42s CPU 2.37s WALL ( 650 calls) cdiaghg:para : 4.62s CPU 4.72s WALL ( 1300 calls) Called by h_psi: h_psi:vloc : 70.40s CPU 71.35s WALL ( 659 calls) h_psi:vnl : 13.90s CPU 13.82s WALL ( 659 calls) add_vuspsi : 6.49s CPU 6.53s WALL ( 659 calls) General routines calbec : 10.09s CPU 9.97s WALL ( 785 calls) fft : 0.68s CPU 0.68s WALL ( 449 calls) ffts : 0.06s CPU 0.08s WALL ( 116 calls) fftw : 80.96s CPU 82.04s WALL ( 336248 calls) interpolate : 0.29s CPU 0.28s WALL ( 116 calls) Parallel routines fft_scatter : 61.62s CPU 62.38s WALL ( 336813 calls) PWSCF : 3m24.52s CPU 3m28.05s WALL This run was terminated on: 5:59:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=