Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:37:26 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 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 60 50 13 5236 3934 541 Max 62 51 14 5242 3958 550 Sum 4357 3619 955 377229 283937 39235 bravais-lattice index = 14 lattice parameter (alat) = 13.9707 a.u. unit-cell volume = 3832.7775 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.970744 celldm(2)= 1.000000 celldm(3)= 1.623022 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 1.623022 ) 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 0.616135 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Na 9.00 22.98980 Na( 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 0.2053782), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2053782), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2053782), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2053782), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2053782), 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: 377229 G-vectors FFT dimensions: ( 81, 81, 135) Smooth grid: 283937 G-vectors FFT dimensions: ( 75, 75, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.07 Mb ( 1014, 134) NL pseudopotentials 1.95 Mb ( 507, 252) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5238) G-vector shells 0.02 Mb ( 2559) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.29 Mb ( 1014, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.03 Mb ( 252, 2, 134) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 111.88151, renormalised to 112.00000 Starting wfc are 120 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 6.2 secs per-process dynamical memory: 69.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 9.2 total cpu time spent up to now is 38.3 secs total energy = -1029.75990102 Ry Harris-Foulkes estimate = -1029.76791076 Ry estimated scf accuracy < 0.01624860 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 4.6 total cpu time spent up to now is 51.9 secs total energy = -1029.76409052 Ry Harris-Foulkes estimate = -1029.76805657 Ry estimated scf accuracy < 0.01015377 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-06, avg # of iterations = 3.2 total cpu time spent up to now is 62.8 secs total energy = -1029.76597256 Ry Harris-Foulkes estimate = -1029.76585183 Ry estimated scf accuracy < 0.00035525 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 3.3 total cpu time spent up to now is 73.1 secs total energy = -1029.76603059 Ry Harris-Foulkes estimate = -1029.76604967 Ry estimated scf accuracy < 0.00005520 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 3.4 total cpu time spent up to now is 84.6 secs total energy = -1029.76603011 Ry Harris-Foulkes estimate = -1029.76604783 Ry estimated scf accuracy < 0.00006633 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 2.9 total cpu time spent up to now is 94.4 secs total energy = -1029.76603626 Ry Harris-Foulkes estimate = -1029.76605214 Ry estimated scf accuracy < 0.00013035 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 2.2 total cpu time spent up to now is 104.6 secs total energy = -1029.76604419 Ry Harris-Foulkes estimate = -1029.76604435 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 4.4 total cpu time spent up to now is 118.7 secs total energy = -1029.76604446 Ry Harris-Foulkes estimate = -1029.76604448 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 129.7 secs total energy = -1029.76604447 Ry Harris-Foulkes estimate = -1029.76604447 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 140.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35555 PWs) bands (ev): -49.3543 -49.3543 -49.3543 -49.3543 -49.3532 -49.3532 -49.3532 -49.3532 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.8031 -25.8031 -25.7975 -25.7975 -25.7864 -25.7864 -25.7807 -25.7807 -21.4044 -21.4044 -21.4042 -21.4042 -21.4033 -21.4033 -21.4032 -21.4032 -21.3962 -21.3962 -21.3947 -21.3947 -21.3787 -21.3787 -21.3773 -21.3773 -21.2336 -21.2336 -21.2335 -21.2335 -21.2274 -21.2274 -21.2273 -21.2273 -21.2239 -21.2239 -21.2227 -21.2227 -21.2224 -21.2224 -21.2194 -21.2194 -21.2159 -21.2159 -21.2153 -21.2153 -21.2124 -21.2124 -21.2121 -21.2121 -21.2007 -21.2007 -21.1990 -21.1990 -21.1975 -21.1975 -21.1963 -21.1963 -12.4402 -12.4402 -12.4201 -12.4201 -12.3781 -12.3781 -12.3550 -12.3550 -10.4343 -10.4343 -10.4208 -10.4208 -10.4195 -10.4195 -10.3723 -10.3723 -10.3431 -10.3431 -10.2974 -10.2974 -10.2959 -10.2959 -10.2838 -10.2838 0.3367 0.3367 1.4949 1.4949 1.5298 1.5298 3.1480 3.1480 3.1541 3.1541 3.4412 3.4412 3.6140 3.6140 3.6719 3.6719 3.6881 3.6881 3.6962 3.6962 3.7031 3.7031 3.7394 3.7394 3.8055 3.8055 3.9285 3.9285 4.1836 4.1836 4.2113 4.2113 4.2527 4.2527 4.2897 4.2897 4.5137 4.5137 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 35483 PWs) bands (ev): -49.3543 -49.3543 -49.3543 -49.3543 -49.3532 -49.3532 -49.3532 -49.3532 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.8020 -25.8020 -25.7993 -25.7993 -25.7845 -25.7845 -25.7818 -25.7818 -21.4043 -21.4043 -21.4042 -21.4042 -21.4033 -21.4033 -21.4032 -21.4032 -21.3958 -21.3958 -21.3951 -21.3951 -21.3783 -21.3783 -21.3776 -21.3776 -21.2335 -21.2335 -21.2335 -21.2335 -21.2273 -21.2273 -21.2273 -21.2273 -21.2236 -21.2236 -21.2230 -21.2230 -21.2217 -21.2217 -21.2203 -21.2203 -21.2156 -21.2156 -21.2153 -21.2153 -21.2123 -21.2123 -21.2122 -21.2122 -21.2003 -21.2003 -21.1993 -21.1993 -21.1972 -21.1972 -21.1966 -21.1966 -12.4363 -12.4363 -12.4267 -12.4267 -12.3708 -12.3708 -12.3596 -12.3596 -10.4312 -10.4312 -10.4245 -10.4245 -10.4115 -10.4115 -10.3908 -10.3908 -10.3247 -10.3247 -10.3039 -10.3039 -10.2937 -10.2937 -10.2870 -10.2870 0.4787 0.4787 0.8864 0.8864 2.2920 2.2920 3.1101 3.1101 3.2284 3.2284 3.2361 3.2361 3.4342 3.4342 3.4365 3.4365 3.7929 3.7929 3.8108 3.8108 3.8198 3.8198 3.8652 3.8652 3.9063 3.9063 3.9121 3.9121 4.0639 4.0639 4.1378 4.1378 4.1540 4.1540 4.1995 4.1995 4.3393 4.3393 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 0.9997 0.9997 0.9996 0.9996 0.0011 0.0011 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 35506 PWs) bands (ev): -49.3542 -49.3542 -49.3542 -49.3542 -49.3533 -49.3533 -49.3533 -49.3533 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.8010 -25.8010 -25.7953 -25.7953 -25.7885 -25.7885 -25.7828 -25.7828 -21.4039 -21.4039 -21.4037 -21.4037 -21.4026 -21.4026 -21.4025 -21.4025 -21.3967 -21.3967 -21.3958 -21.3958 -21.3787 -21.3787 -21.3773 -21.3773 -21.2323 -21.2323 -21.2321 -21.2321 -21.2264 -21.2264 -21.2262 -21.2262 -21.2234 -21.2234 -21.2231 -21.2231 -21.2217 -21.2217 -21.2202 -21.2202 -21.2166 -21.2166 -21.2163 -21.2163 -21.2142 -21.2142 -21.2138 -21.2138 -21.2007 -21.2007 -21.1990 -21.1990 -21.1975 -21.1975 -21.1963 -21.1963 -12.4327 -12.4327 -12.4123 -12.4123 -12.3865 -12.3865 -12.3638 -12.3638 -10.4316 -10.4316 -10.4199 -10.4199 -10.4147 -10.4147 -10.3611 -10.3611 -10.3547 -10.3547 -10.3031 -10.3031 -10.2963 -10.2963 -10.2855 -10.2855 0.6141 0.6141 1.6842 1.6842 1.7799 1.7799 2.3976 2.3976 2.7924 2.7924 3.1816 3.1816 3.2441 3.2441 3.3174 3.3174 3.4886 3.4886 3.8534 3.8534 3.9068 3.9068 3.9188 3.9188 4.0406 4.0406 4.0479 4.0479 4.0795 4.0795 4.2927 4.2927 4.3087 4.3087 4.4284 4.4284 4.8731 4.8731 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 0.9992 0.9992 0.8522 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 35487 PWs) bands (ev): -49.3542 -49.3542 -49.3542 -49.3542 -49.3533 -49.3533 -49.3533 -49.3533 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.8000 -25.8000 -25.7973 -25.7973 -25.7865 -25.7865 -25.7839 -25.7839 -21.4038 -21.4038 -21.4037 -21.4037 -21.4026 -21.4026 -21.4025 -21.4025 -21.3965 -21.3965 -21.3960 -21.3960 -21.3783 -21.3783 -21.3777 -21.3777 -21.2322 -21.2322 -21.2321 -21.2321 -21.2264 -21.2264 -21.2263 -21.2263 -21.2232 -21.2232 -21.2229 -21.2229 -21.2216 -21.2216 -21.2208 -21.2208 -21.2165 -21.2165 -21.2163 -21.2163 -21.2141 -21.2141 -21.2139 -21.2139 -21.2002 -21.2002 -21.1994 -21.1994 -21.1972 -21.1972 -21.1966 -21.1966 -12.4290 -12.4290 -12.4196 -12.4196 -12.3786 -12.3786 -12.3681 -12.3681 -10.4302 -10.4302 -10.4244 -10.4244 -10.4046 -10.4046 -10.3832 -10.3832 -10.3327 -10.3327 -10.3120 -10.3120 -10.2928 -10.2928 -10.2871 -10.2871 0.7510 0.7510 1.1410 1.1410 2.4044 2.4044 2.5345 2.5345 2.7106 2.7106 3.1334 3.1334 3.2519 3.2519 3.2569 3.2569 3.4129 3.4129 3.5343 3.5343 3.8876 3.8876 3.9292 3.9292 4.0900 4.0900 4.1077 4.1077 4.1365 4.1365 4.1898 4.1898 4.2633 4.2633 4.3356 4.3356 4.7146 4.7146 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 0.9986 0.9986 0.9980 0.9980 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 35498 PWs) bands (ev): -49.3540 -49.3540 -49.3540 -49.3540 -49.3535 -49.3535 -49.3535 -49.3535 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.7976 -25.7976 -25.7920 -25.7920 -25.7919 -25.7919 -25.7863 -25.7863 -21.4037 -21.4037 -21.4035 -21.4035 -21.4015 -21.4015 -21.4007 -21.4007 -21.3977 -21.3977 -21.3973 -21.3973 -21.3787 -21.3787 -21.3775 -21.3775 -21.2310 -21.2310 -21.2303 -21.2303 -21.2255 -21.2255 -21.2245 -21.2245 -21.2231 -21.2231 -21.2213 -21.2213 -21.2212 -21.2212 -21.2211 -21.2211 -21.2191 -21.2191 -21.2187 -21.2187 -21.2161 -21.2161 -21.2150 -21.2150 -21.2006 -21.2006 -21.1990 -21.1990 -21.1975 -21.1975 -21.1963 -21.1963 -12.4203 -12.4203 -12.3997 -12.3997 -12.3994 -12.3994 -12.3778 -12.3778 -10.4354 -10.4354 -10.4107 -10.4107 -10.4058 -10.4058 -10.3694 -10.3694 -10.3480 -10.3480 -10.3111 -10.3111 -10.3053 -10.3053 -10.2813 -10.2813 1.3703 1.3703 1.3832 1.3832 2.0383 2.0383 2.2705 2.2705 2.4559 2.4559 2.5946 2.5946 2.8381 2.8381 3.1721 3.1721 3.4581 3.4581 3.6803 3.6803 4.0266 4.0266 4.1326 4.1326 4.2153 4.2153 4.2808 4.2808 4.2824 4.2824 4.3079 4.3079 4.4127 4.4127 4.4251 4.4251 4.6297 4.6297 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 35510 PWs) bands (ev): -49.3540 -49.3540 -49.3540 -49.3540 -49.3535 -49.3535 -49.3535 -49.3535 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.7968 -25.7968 -25.7948 -25.7948 -25.7891 -25.7891 -25.7870 -25.7870 -21.4036 -21.4036 -21.4035 -21.4035 -21.4013 -21.4013 -21.4009 -21.4009 -21.3976 -21.3976 -21.3974 -21.3974 -21.3784 -21.3784 -21.3778 -21.3778 -21.2309 -21.2309 -21.2305 -21.2305 -21.2253 -21.2253 -21.2248 -21.2248 -21.2226 -21.2226 -21.2218 -21.2218 -21.2212 -21.2212 -21.2212 -21.2212 -21.2191 -21.2191 -21.2188 -21.2188 -21.2157 -21.2157 -21.2153 -21.2153 -21.2002 -21.2002 -21.1994 -21.1994 -21.1972 -21.1972 -21.1966 -21.1966 -12.4175 -12.4175 -12.4100 -12.4100 -12.3888 -12.3888 -12.3808 -12.3808 -10.4324 -10.4324 -10.4229 -10.4229 -10.3914 -10.3914 -10.3751 -10.3751 -10.3419 -10.3419 -10.3253 -10.3253 -10.2936 -10.2936 -10.2843 -10.2843 1.4808 1.4808 1.5135 1.5135 1.7579 1.7579 1.9020 1.9020 2.7280 2.7280 2.7772 2.7772 3.1869 3.1869 3.2473 3.2473 3.3199 3.3199 3.3959 3.3959 3.8745 3.8745 4.0205 4.0205 4.1782 4.1782 4.2513 4.2513 4.3097 4.3097 4.3134 4.3134 4.3316 4.3316 4.3420 4.3420 4.5424 4.5424 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 0.9990 0.9990 0.8280 0.8280 0.0178 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 35514 PWs) bands (ev): -49.3540 -49.3540 -49.3540 -49.3540 -49.3535 -49.3535 -49.3535 -49.3535 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.7976 -25.7976 -25.7920 -25.7920 -25.7919 -25.7919 -25.7863 -25.7863 -21.4036 -21.4036 -21.4034 -21.4034 -21.4016 -21.4016 -21.4008 -21.4008 -21.3977 -21.3977 -21.3973 -21.3973 -21.3787 -21.3787 -21.3775 -21.3775 -21.2311 -21.2311 -21.2299 -21.2299 -21.2264 -21.2264 -21.2245 -21.2245 -21.2233 -21.2233 -21.2218 -21.2218 -21.2214 -21.2214 -21.2207 -21.2207 -21.2182 -21.2182 -21.2175 -21.2175 -21.2164 -21.2164 -21.2160 -21.2160 -21.2006 -21.2006 -21.1991 -21.1991 -21.1975 -21.1975 -21.1963 -21.1963 -12.4203 -12.4203 -12.4002 -12.4002 -12.3989 -12.3989 -12.3778 -12.3778 -10.4395 -10.4395 -10.4092 -10.4092 -10.4017 -10.4017 -10.3628 -10.3628 -10.3545 -10.3545 -10.3145 -10.3145 -10.3071 -10.3071 -10.2775 -10.2775 1.1328 1.1328 1.9313 1.9313 1.9703 1.9703 2.1506 2.1506 2.2836 2.2836 2.7127 2.7127 2.7561 2.7561 2.9718 2.9718 3.3802 3.3802 3.9864 3.9864 4.0282 4.0282 4.1544 4.1544 4.1866 4.1866 4.2592 4.2592 4.3428 4.3428 4.3620 4.3620 4.3863 4.3863 4.4741 4.4741 4.5583 4.5583 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 0.0540 0.0540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 35501 PWs) bands (ev): -49.3540 -49.3540 -49.3540 -49.3540 -49.3535 -49.3535 -49.3535 -49.3535 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.7968 -25.7968 -25.7948 -25.7948 -25.7891 -25.7891 -25.7870 -25.7870 -21.4036 -21.4036 -21.4034 -21.4034 -21.4014 -21.4014 -21.4010 -21.4010 -21.3976 -21.3976 -21.3974 -21.3974 -21.3784 -21.3784 -21.3777 -21.3777 -21.2310 -21.2310 -21.2299 -21.2299 -21.2264 -21.2264 -21.2244 -21.2244 -21.2230 -21.2230 -21.2221 -21.2221 -21.2214 -21.2214 -21.2207 -21.2207 -21.2182 -21.2182 -21.2176 -21.2176 -21.2163 -21.2163 -21.2160 -21.2160 -21.2002 -21.2002 -21.1994 -21.1994 -21.1972 -21.1972 -21.1966 -21.1966 -12.4176 -12.4176 -12.4100 -12.4100 -12.3888 -12.3888 -12.3808 -12.3808 -10.4403 -10.4403 -10.4079 -10.4079 -10.4010 -10.4010 -10.3662 -10.3662 -10.3508 -10.3508 -10.3142 -10.3142 -10.3100 -10.3100 -10.2766 -10.2766 1.2584 1.2584 1.6041 1.6041 2.0385 2.0385 2.2085 2.2085 2.3886 2.3886 2.5574 2.5574 2.7966 2.7966 3.3277 3.3277 3.3426 3.3426 3.7339 3.7339 3.9290 3.9290 3.9574 3.9574 4.2292 4.2292 4.2611 4.2611 4.2816 4.2816 4.3168 4.3168 4.4001 4.4001 4.4312 4.4312 4.6700 4.6700 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 0.7302 0.7302 0.4760 0.4760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2054 ( 35487 PWs) bands (ev): -49.3542 -49.3542 -49.3542 -49.3542 -49.3533 -49.3533 -49.3533 -49.3533 -49.3532 -49.3532 -49.3532 -49.3532 -49.3315 -49.3315 -49.3315 -49.3315 -25.8000 -25.8000 -25.7973 -25.7973 -25.7865 -25.7865 -25.7839 -25.7839 -21.4038 -21.4038 -21.4037 -21.4037 -21.4026 -21.4026 -21.4025 -21.4025 -21.3965 -21.3965 -21.3960 -21.3960 -21.3783 -21.3783 -21.3777 -21.3777 -21.2322 -21.2322 -21.2321 -21.2321 -21.2264 -21.2264 -21.2263 -21.2263 -21.2232 -21.2232 -21.2229 -21.2229 -21.2216 -21.2216 -21.2208 -21.2208 -21.2165 -21.2165 -21.2163 -21.2163 -21.2141 -21.2141 -21.2139 -21.2139 -21.2002 -21.2002 -21.1994 -21.1994 -21.1972 -21.1972 -21.1966 -21.1966 -12.4290 -12.4290 -12.4196 -12.4196 -12.3786 -12.3786 -12.3681 -12.3681 -10.4302 -10.4302 -10.4245 -10.4245 -10.4046 -10.4046 -10.3832 -10.3832 -10.3327 -10.3327 -10.3120 -10.3120 -10.2928 -10.2928 -10.2871 -10.2871 0.7510 0.7510 1.1410 1.1410 2.4044 2.4044 2.5345 2.5345 2.7106 2.7106 3.1334 3.1334 3.2519 3.2519 3.2569 3.2569 3.4129 3.4129 3.5343 3.5343 3.8876 3.8876 3.9292 3.9292 4.0900 4.0900 4.1077 4.1077 4.1365 4.1365 4.1898 4.1898 4.2633 4.2633 4.3356 4.3356 4.7146 4.7146 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 0.9986 0.9986 0.9980 0.9980 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.3413 ev ! total energy = -1029.76604447 Ry Harris-Foulkes estimate = -1029.76604447 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -813.67295363 Ry hartree contribution = 422.10812217 Ry xc contribution = -198.68921932 Ry ewald contribution = -439.51102720 Ry smearing contrib. (-TS) = -0.00096650 Ry convergence has been achieved in 10 iterations Writing output data file BaNa2.save init_run : 4.07s CPU 4.26s WALL ( 1 calls) electrons : 132.71s CPU 134.70s WALL ( 1 calls) Called by init_run: wfcinit : 3.42s CPU 3.50s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 114.57s CPU 115.28s WALL ( 11 calls) sum_band : 16.58s CPU 17.25s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.18s CPU 0.18s WALL ( 11 calls) newd : 1.18s CPU 1.80s WALL ( 11 calls) mix_rho : 0.16s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.26s WALL ( 207 calls) cegterg : 110.01s CPU 110.65s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.62s WALL ( 99 calls) addusdens : 0.82s CPU 1.39s WALL ( 11 calls) Called by *egterg: h_psi : 73.48s CPU 74.07s WALL ( 521 calls) s_psi : 3.28s CPU 3.30s WALL ( 521 calls) g_psi : 0.16s CPU 0.13s WALL ( 413 calls) cdiaghg : 19.43s CPU 19.45s WALL ( 503 calls) cegterg:over : 6.02s CPU 6.00s WALL ( 413 calls) cegterg:upda : 4.85s CPU 4.95s WALL ( 413 calls) cegterg:last : 1.74s CPU 1.76s WALL ( 99 calls) cdiaghg:chol : 0.83s CPU 0.86s WALL ( 503 calls) cdiaghg:inve : 0.68s CPU 0.67s WALL ( 503 calls) cdiaghg:para : 1.36s CPU 1.38s WALL ( 1006 calls) Called by h_psi: h_psi:vloc : 65.59s CPU 66.15s WALL ( 521 calls) h_psi:vnl : 7.59s CPU 7.58s WALL ( 521 calls) add_vuspsi : 3.50s CPU 3.54s WALL ( 521 calls) General routines calbec : 5.56s CPU 5.53s WALL ( 620 calls) fft : 0.51s CPU 0.48s WALL ( 335 calls) ffts : 0.07s CPU 0.08s WALL ( 88 calls) fftw : 75.38s CPU 76.11s WALL ( 163960 calls) interpolate : 0.17s CPU 0.18s WALL ( 88 calls) Parallel routines fft_scatter : 41.79s CPU 42.22s WALL ( 164383 calls) PWSCF : 2m26.12s CPU 2m30.37s WALL This run was terminated on: 22:39:57 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=