Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:36: 7 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 58 35 9 4896 2327 323 Max 59 36 10 4909 2360 336 Sum 4243 2587 691 352955 168907 23625 bravais-lattice index = 14 lattice parameter (alat) = 12.6043 a.u. unit-cell volume = 2756.4720 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 12.604283 celldm(2)= 1.000000 celldm(3)= 1.589529 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 1.589529 ) 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 0.629117 ) 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 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 Ba 10.00 137.32700 Ba( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 0.2097057), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2097057), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2097057), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2097057), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2097057), 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: 352955 G-vectors FFT dimensions: ( 80, 80, 125) Smooth grid: 168907 G-vectors FFT dimensions: ( 64, 64, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 594, 144) NL pseudopotentials 1.14 Mb ( 297, 252) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4899) G-vector shells 0.02 Mb ( 2479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.22 Mb ( 594, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.11 Mb ( 252, 2, 144) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 119.92446, renormalised to 120.00000 Starting wfc are 120 randomized atomic wfcs + 24 random wfc total cpu time spent up to now is 4.8 secs per-process dynamical memory: 59.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.18E-05, avg # of iterations = 5.9 total cpu time spent up to now is 25.0 secs total energy = -1264.93110642 Ry Harris-Foulkes estimate = -1264.99428480 Ry estimated scf accuracy < 0.10538168 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 4.2 total cpu time spent up to now is 33.6 secs total energy = -1264.95147610 Ry Harris-Foulkes estimate = -1264.98876659 Ry estimated scf accuracy < 0.08037402 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-05, avg # of iterations = 3.4 total cpu time spent up to now is 41.4 secs total energy = -1264.96699962 Ry Harris-Foulkes estimate = -1264.96814159 Ry estimated scf accuracy < 0.00308907 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 4.2 total cpu time spent up to now is 49.9 secs total energy = -1264.96770710 Ry Harris-Foulkes estimate = -1264.96840051 Ry estimated scf accuracy < 0.00173961 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.9 total cpu time spent up to now is 57.1 secs total energy = -1264.96786765 Ry Harris-Foulkes estimate = -1264.96812104 Ry estimated scf accuracy < 0.00100193 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-07, avg # of iterations = 2.6 total cpu time spent up to now is 63.8 secs total energy = -1264.96799522 Ry Harris-Foulkes estimate = -1264.96810378 Ry estimated scf accuracy < 0.00073068 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 70.2 secs total energy = -1264.96804954 Ry Harris-Foulkes estimate = -1264.96805038 Ry estimated scf accuracy < 0.00000265 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 79.6 secs total energy = -1264.96805157 Ry Harris-Foulkes estimate = -1264.96805182 Ry estimated scf accuracy < 0.00000096 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.6 secs total energy = -1264.96805168 Ry Harris-Foulkes estimate = -1264.96805170 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 94.4 secs total energy = -1264.96805169 Ry Harris-Foulkes estimate = -1264.96805169 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 101.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21169 PWs) bands (ev): -69.9610 -69.9610 -69.9609 -69.9609 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9013 -36.9013 -36.9012 -36.9012 -36.9012 -36.9012 -36.9011 -36.9011 -36.8970 -36.8970 -36.8970 -36.8970 -36.7090 -36.7090 -36.7088 -36.7088 -36.6171 -36.6171 -36.6170 -36.6170 -36.6151 -36.6151 -36.6151 -36.6151 -36.6120 -36.6120 -36.6118 -36.6118 -36.6098 -36.6098 -36.6098 -36.6098 -36.6092 -36.6092 -36.6092 -36.6092 -36.6074 -36.6074 -36.6074 -36.6074 -36.4245 -36.4245 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3987 -22.3987 -22.3783 -22.3783 -22.3279 -22.3279 -22.3075 -22.3075 -9.1443 -9.1443 -9.0998 -9.0998 -8.9796 -8.9796 -8.9088 -8.9088 -7.2237 -7.2237 -7.1819 -7.1819 -7.1730 -7.1730 -7.0672 -7.0672 -6.9802 -6.9802 -6.8801 -6.8801 -6.8412 -6.8412 -6.7986 -6.7986 0.8236 0.8236 1.9573 1.9573 2.7045 2.7045 4.3792 4.3792 4.4010 4.4010 4.4141 4.4141 5.1187 5.1187 5.1903 5.1903 5.1965 5.1965 5.4683 5.4683 5.5366 5.5366 5.5512 5.5512 5.5780 5.5780 5.7033 5.7033 6.1433 6.1433 6.2622 6.2622 6.5034 6.5034 7.0063 7.0063 7.0347 7.0347 7.0716 7.0716 7.6737 7.6737 8.3404 8.3404 8.4071 8.4072 8.5441 8.5441 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2097 ( 21097 PWs) bands (ev): -69.9610 -69.9610 -69.9610 -69.9610 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9013 -36.9013 -36.9012 -36.9012 -36.9011 -36.9011 -36.9011 -36.9011 -36.8971 -36.8971 -36.8970 -36.8970 -36.7089 -36.7089 -36.7088 -36.7088 -36.6170 -36.6170 -36.6170 -36.6170 -36.6151 -36.6151 -36.6150 -36.6150 -36.6119 -36.6119 -36.6118 -36.6118 -36.6098 -36.6098 -36.6098 -36.6098 -36.6091 -36.6091 -36.6091 -36.6091 -36.6074 -36.6074 -36.6074 -36.6074 -36.4244 -36.4244 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3946 -22.3946 -22.3847 -22.3847 -22.3216 -22.3216 -22.3117 -22.3117 -9.1357 -9.1357 -9.1144 -9.1144 -8.9583 -8.9583 -8.9239 -8.9239 -7.2140 -7.2140 -7.1932 -7.1932 -7.1523 -7.1523 -7.1030 -7.1030 -6.9464 -6.9464 -6.9001 -6.9001 -6.8296 -6.8296 -6.8085 -6.8085 0.9989 0.9989 1.4782 1.4782 3.3771 3.3771 4.2572 4.2572 4.5213 4.5213 4.5353 4.5353 4.8439 4.8439 4.8622 4.8622 5.0834 5.0834 5.1243 5.1243 5.5865 5.5865 5.6479 5.6479 5.8248 5.8248 5.8468 5.8468 6.1273 6.1273 6.2198 6.2198 6.5399 6.5399 6.6690 6.6690 6.7437 6.7437 6.7580 6.7580 8.2256 8.2256 8.5036 8.5036 8.6578 8.6578 8.7249 8.7249 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21105 PWs) bands (ev): -69.9609 -69.9609 -69.9609 -69.9609 -69.9603 -69.9603 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9012 -36.9012 -36.9012 -36.9012 -36.9007 -36.9007 -36.9007 -36.9007 -36.8975 -36.8975 -36.8975 -36.8975 -36.7089 -36.7089 -36.7087 -36.7087 -36.6164 -36.6164 -36.6162 -36.6162 -36.6145 -36.6145 -36.6145 -36.6145 -36.6117 -36.6117 -36.6116 -36.6116 -36.6101 -36.6101 -36.6101 -36.6101 -36.6095 -36.6095 -36.6095 -36.6095 -36.6082 -36.6082 -36.6082 -36.6082 -36.4244 -36.4244 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3897 -22.3897 -22.3694 -22.3694 -22.3370 -22.3370 -22.3166 -22.3166 -9.1259 -9.1259 -9.0798 -9.0798 -9.0034 -9.0034 -8.9380 -8.9380 -7.2177 -7.2177 -7.1827 -7.1827 -7.1706 -7.1706 -7.0260 -7.0260 -7.0082 -7.0082 -6.8781 -6.8781 -6.8454 -6.8454 -6.8114 -6.8114 1.1339 1.1339 2.0969 2.0969 2.9808 2.9808 3.2333 3.2333 3.8290 3.8290 4.4157 4.4157 4.8025 4.8025 5.1239 5.1239 5.1592 5.1592 5.4073 5.4073 5.7422 5.7422 5.8090 5.8090 6.0718 6.0718 6.2479 6.2479 6.3447 6.3447 6.6750 6.6750 6.7121 6.7121 6.8452 6.8452 7.1163 7.1163 7.5329 7.5329 7.6321 7.6321 7.9405 7.9405 8.3562 8.3563 8.3911 8.3911 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 0.1625 0.1625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2097 ( 21115 PWs) bands (ev): -69.9609 -69.9609 -69.9609 -69.9609 -69.9603 -69.9603 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9012 -36.9012 -36.9012 -36.9012 -36.9007 -36.9007 -36.9007 -36.9007 -36.8975 -36.8975 -36.8975 -36.8975 -36.7089 -36.7089 -36.7088 -36.7088 -36.6163 -36.6163 -36.6163 -36.6163 -36.6145 -36.6145 -36.6145 -36.6145 -36.6117 -36.6117 -36.6117 -36.6117 -36.6101 -36.6101 -36.6101 -36.6101 -36.6095 -36.6095 -36.6095 -36.6095 -36.6082 -36.6082 -36.6082 -36.6082 -36.4244 -36.4244 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3858 -22.3858 -22.3762 -22.3762 -22.3301 -22.3301 -22.3205 -22.3205 -9.1176 -9.1176 -9.0961 -9.0961 -8.9822 -8.9822 -8.9511 -8.9511 -7.2145 -7.2145 -7.1988 -7.1988 -7.1373 -7.1373 -7.0785 -7.0785 -6.9577 -6.9577 -6.9039 -6.9039 -6.8334 -6.8334 -6.8171 -6.8171 1.2913 1.2913 1.7135 1.7135 3.3318 3.3318 3.4808 3.4808 3.7986 3.7986 4.5108 4.5108 4.6185 4.6185 4.7105 4.7105 5.1628 5.1628 5.3472 5.3472 5.7977 5.7977 5.8177 5.8177 6.0486 6.0486 6.0650 6.0650 6.4161 6.4161 6.5295 6.5295 6.7284 6.7284 6.9482 6.9482 6.9725 6.9725 7.1811 7.1811 7.8624 7.8624 8.2261 8.2261 8.2984 8.2984 8.5403 8.5403 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 0.5161 0.5161 0.2417 0.2417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21106 PWs) bands (ev): -69.9608 -69.9608 -69.9607 -69.9607 -69.9604 -69.9604 -69.9604 -69.9604 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9012 -36.9012 -36.9012 -36.9012 -36.8999 -36.8999 -36.8999 -36.8999 -36.8982 -36.8982 -36.8982 -36.8982 -36.7089 -36.7089 -36.7087 -36.7087 -36.6157 -36.6157 -36.6157 -36.6157 -36.6132 -36.6132 -36.6131 -36.6131 -36.6114 -36.6114 -36.6113 -36.6113 -36.6110 -36.6110 -36.6110 -36.6110 -36.6104 -36.6104 -36.6104 -36.6104 -36.6088 -36.6088 -36.6088 -36.6088 -36.4244 -36.4244 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3752 -22.3752 -22.3548 -22.3548 -22.3516 -22.3516 -22.3312 -22.3312 -9.0951 -9.0951 -9.0440 -9.0440 -9.0410 -9.0410 -8.9815 -8.9815 -7.2295 -7.2295 -7.1664 -7.1664 -7.1478 -7.1478 -7.0566 -7.0566 -6.9737 -6.9737 -6.8764 -6.8764 -6.8710 -6.8710 -6.8125 -6.8125 1.6664 1.6664 2.2995 2.2995 2.5708 2.5708 3.0919 3.0919 3.3276 3.3276 4.3956 4.3956 4.6706 4.6706 4.8192 4.8192 4.8568 4.8568 5.4198 5.4198 5.9004 5.9004 6.2208 6.2208 6.3264 6.3264 6.5612 6.5612 6.6592 6.6592 6.9512 6.9512 6.9763 6.9763 7.0792 7.0792 7.1924 7.1924 7.3496 7.3496 7.4994 7.4994 7.5355 7.5355 7.8615 7.8615 8.1451 8.1451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2097 ( 21068 PWs) bands (ev): -69.9607 -69.9607 -69.9607 -69.9607 -69.9604 -69.9604 -69.9604 -69.9604 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9012 -36.9012 -36.9012 -36.9012 -36.8999 -36.8999 -36.8999 -36.8999 -36.8982 -36.8982 -36.8982 -36.8982 -36.7089 -36.7089 -36.7088 -36.7088 -36.6157 -36.6157 -36.6156 -36.6156 -36.6131 -36.6131 -36.6131 -36.6131 -36.6114 -36.6114 -36.6113 -36.6113 -36.6110 -36.6110 -36.6110 -36.6110 -36.6104 -36.6104 -36.6104 -36.6104 -36.6088 -36.6088 -36.6088 -36.6088 -36.4244 -36.4244 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3722 -22.3722 -22.3643 -22.3643 -22.3422 -22.3422 -22.3342 -22.3342 -9.0880 -9.0880 -9.0690 -9.0690 -9.0138 -9.0138 -8.9906 -8.9906 -7.2221 -7.2221 -7.1967 -7.1967 -7.1109 -7.1109 -7.0671 -7.0671 -6.9619 -6.9619 -6.9178 -6.9178 -6.8398 -6.8398 -6.8188 -6.8188 1.7798 1.7798 2.0843 2.0843 2.6511 2.6511 2.9533 2.9533 3.8067 3.8067 4.4450 4.4450 4.4781 4.4781 4.6194 4.6194 5.1269 5.1269 5.1416 5.1416 5.5808 5.5808 6.1762 6.1762 6.2966 6.2966 6.3658 6.3658 6.5201 6.5201 6.9715 6.9715 6.9931 6.9931 7.1983 7.1983 7.2731 7.2731 7.3769 7.3769 7.8265 7.8265 7.8980 7.8980 8.0184 8.0184 8.1331 8.1331 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 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 k = 0.2500 0.4330-0.0000 ( 21091 PWs) bands (ev): -69.9608 -69.9608 -69.9607 -69.9607 -69.9604 -69.9604 -69.9604 -69.9604 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9012 -36.9012 -36.9011 -36.9011 -36.9000 -36.9000 -36.8999 -36.8999 -36.8982 -36.8982 -36.8982 -36.8982 -36.7089 -36.7089 -36.7087 -36.7087 -36.6157 -36.6157 -36.6153 -36.6153 -36.6138 -36.6138 -36.6133 -36.6133 -36.6116 -36.6116 -36.6113 -36.6113 -36.6108 -36.6108 -36.6108 -36.6108 -36.6099 -36.6099 -36.6098 -36.6098 -36.6093 -36.6093 -36.6090 -36.6090 -36.4244 -36.4244 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3752 -22.3752 -22.3548 -22.3548 -22.3516 -22.3516 -22.3312 -22.3312 -9.0953 -9.0953 -9.0481 -9.0481 -9.0371 -9.0371 -8.9812 -8.9812 -7.2454 -7.2454 -7.1601 -7.1601 -7.1358 -7.1358 -7.0312 -7.0312 -6.9920 -6.9920 -6.9114 -6.9114 -6.8582 -6.8582 -6.7996 -6.7996 1.5986 1.5986 2.3419 2.3419 2.7390 2.7390 3.1461 3.1461 3.2921 3.2921 4.0584 4.0584 4.0862 4.0862 5.0545 5.0545 5.7633 5.7633 5.7861 5.7861 5.9516 5.9516 5.9668 5.9668 6.0987 6.0987 6.4304 6.4304 6.5036 6.5036 6.8117 6.8117 6.9400 6.9400 7.0166 7.0166 7.1544 7.1544 7.4112 7.4112 7.5213 7.5213 7.9160 7.9160 7.9464 7.9464 8.2354 8.2356 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 0.9992 0.9992 0.9977 0.9977 0.0261 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2097 ( 21079 PWs) bands (ev): -69.9608 -69.9608 -69.9607 -69.9607 -69.9604 -69.9604 -69.9604 -69.9604 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9012 -36.9012 -36.9011 -36.9011 -36.9000 -36.9000 -36.8999 -36.8999 -36.8982 -36.8982 -36.8982 -36.8982 -36.7089 -36.7089 -36.7088 -36.7088 -36.6157 -36.6157 -36.6153 -36.6153 -36.6138 -36.6138 -36.6133 -36.6133 -36.6116 -36.6116 -36.6113 -36.6113 -36.6108 -36.6108 -36.6107 -36.6107 -36.6098 -36.6098 -36.6098 -36.6098 -36.6093 -36.6093 -36.6090 -36.6090 -36.4244 -36.4244 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3722 -22.3722 -22.3643 -22.3643 -22.3422 -22.3422 -22.3342 -22.3342 -9.0885 -9.0885 -9.0691 -9.0691 -9.0138 -9.0138 -8.9899 -8.9899 -7.2474 -7.2474 -7.1597 -7.1597 -7.1306 -7.1306 -7.0314 -7.0314 -6.9891 -6.9891 -6.9126 -6.9126 -6.8696 -6.8696 -6.7946 -6.7946 1.7230 1.7230 2.0571 2.0571 2.8639 2.8639 3.0707 3.0707 3.8029 3.8029 3.9868 3.9868 4.0052 4.0052 4.8275 4.8275 5.2927 5.2927 5.7735 5.7735 5.9209 5.9209 6.0550 6.0550 6.2567 6.2567 6.2883 6.2883 6.5033 6.5033 6.7392 6.7392 6.8673 6.8673 7.1251 7.1251 7.2826 7.2826 7.3700 7.3700 7.8182 7.8182 7.8729 7.8729 7.9370 7.9370 8.2396 8.2396 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 0.9999 0.9999 0.3990 0.3990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2097 ( 21115 PWs) bands (ev): -69.9609 -69.9609 -69.9609 -69.9609 -69.9603 -69.9603 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.9602 -69.7700 -69.7700 -69.7699 -69.7699 -36.9012 -36.9012 -36.9012 -36.9012 -36.9007 -36.9007 -36.9007 -36.9007 -36.8975 -36.8975 -36.8975 -36.8975 -36.7089 -36.7089 -36.7088 -36.7088 -36.6163 -36.6163 -36.6163 -36.6163 -36.6145 -36.6145 -36.6145 -36.6145 -36.6117 -36.6117 -36.6117 -36.6117 -36.6101 -36.6101 -36.6101 -36.6101 -36.6095 -36.6095 -36.6095 -36.6095 -36.6082 -36.6082 -36.6082 -36.6082 -36.4244 -36.4244 -36.4243 -36.4243 -36.4167 -36.4167 -36.4166 -36.4166 -22.3858 -22.3858 -22.3762 -22.3762 -22.3301 -22.3301 -22.3205 -22.3205 -9.1176 -9.1176 -9.0961 -9.0961 -8.9822 -8.9822 -8.9511 -8.9511 -7.2145 -7.2145 -7.1988 -7.1988 -7.1373 -7.1373 -7.0785 -7.0785 -6.9577 -6.9577 -6.9039 -6.9039 -6.8334 -6.8334 -6.8171 -6.8171 1.2913 1.2913 1.7135 1.7135 3.3318 3.3318 3.4809 3.4809 3.7986 3.7986 4.5108 4.5108 4.6185 4.6185 4.7105 4.7105 5.1628 5.1628 5.3472 5.3472 5.7977 5.7977 5.8177 5.8177 6.0486 6.0486 6.0650 6.0650 6.4161 6.4161 6.5295 6.5295 6.7284 6.7284 6.9482 6.9482 6.9725 6.9725 7.1811 7.1811 7.8624 7.8624 8.2261 8.2261 8.2984 8.2984 8.5403 8.5403 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 0.5159 0.5159 0.2416 0.2416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0495 ev ! total energy = -1264.96805169 Ry Harris-Foulkes estimate = -1264.96805169 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -962.11875988 Ry hartree contribution = 476.45295400 Ry xc contribution = -221.22695633 Ry ewald contribution = -558.07418080 Ry smearing contrib. (-TS) = -0.00110868 Ry convergence has been achieved in 11 iterations Writing output data file BaMg2.save init_run : 2.72s CPU 2.87s WALL ( 1 calls) electrons : 94.84s CPU 96.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 2.18s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 80.98s CPU 81.80s WALL ( 12 calls) sum_band : 12.33s CPU 13.02s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.13s WALL ( 12 calls) newd : 1.26s CPU 1.87s WALL ( 12 calls) mix_rho : 0.12s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 225 calls) cegterg : 78.14s CPU 78.88s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.70s WALL ( 108 calls) addusdens : 0.85s CPU 1.43s WALL ( 12 calls) Called by *egterg: h_psi : 51.02s CPU 51.69s WALL ( 514 calls) s_psi : 3.18s CPU 3.20s WALL ( 514 calls) g_psi : 0.07s CPU 0.09s WALL ( 397 calls) cdiaghg : 15.45s CPU 15.55s WALL ( 496 calls) cegterg:over : 3.75s CPU 3.61s WALL ( 397 calls) cegterg:upda : 2.91s CPU 2.93s WALL ( 397 calls) cegterg:last : 1.20s CPU 1.18s WALL ( 108 calls) cdiaghg:chol : 0.71s CPU 0.74s WALL ( 496 calls) cdiaghg:inve : 0.50s CPU 0.57s WALL ( 496 calls) cdiaghg:para : 1.00s CPU 1.12s WALL ( 992 calls) Called by h_psi: h_psi:vloc : 44.59s CPU 45.33s WALL ( 514 calls) h_psi:vnl : 6.21s CPU 6.17s WALL ( 514 calls) add_vuspsi : 2.94s CPU 2.92s WALL ( 514 calls) General routines calbec : 4.54s CPU 4.49s WALL ( 622 calls) fft : 0.36s CPU 0.37s WALL ( 366 calls) ffts : 0.08s CPU 0.06s WALL ( 96 calls) fftw : 50.77s CPU 51.61s WALL ( 188044 calls) interpolate : 0.16s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 24.55s CPU 25.09s WALL ( 188506 calls) PWSCF : 1m43.54s CPU 1m47.74s WALL This run was terminated on: 23:37:55 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=