Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:58 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 67 67 18 3085 3085 428 Max 68 68 19 3087 3087 434 Sum 4855 4855 1303 222195 222195 31139 bravais-lattice index = 14 lattice parameter (alat) = 14.8141 a.u. unit-cell volume = 2298.8368 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.814070 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Mn 15.00 54.93800 Mn( 1.00) Br 7.00 79.90400 Br( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 222195 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.66 Mb ( 778, 140) NL pseudopotentials 1.47 Mb ( 389, 248) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3086) G-vector shells 0.01 Mb ( 954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.65 Mb ( 778, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.06 Mb ( 248, 2, 140) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 115.99772, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 35.6 secs total energy = -1057.63895154 Ry Harris-Foulkes estimate = -1058.06896239 Ry estimated scf accuracy < 0.81575553 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 54.7 secs total energy = -1056.84288364 Ry Harris-Foulkes estimate = -1058.32811221 Ry estimated scf accuracy < 5.46572598 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 72.3 secs total energy = -1057.79547474 Ry Harris-Foulkes estimate = -1058.02057740 Ry estimated scf accuracy < 0.97371801 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.9 secs total energy = -1057.74919426 Ry Harris-Foulkes estimate = -1057.92744105 Ry estimated scf accuracy < 1.51996936 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 98.5 secs total energy = -1057.70805361 Ry Harris-Foulkes estimate = -1058.22761421 Ry estimated scf accuracy < 16.84052613 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 1.2 total cpu time spent up to now is 111.1 secs total energy = -1057.86478036 Ry Harris-Foulkes estimate = -1057.88113353 Ry estimated scf accuracy < 0.12999954 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.4 total cpu time spent up to now is 123.8 secs total energy = -1057.87214190 Ry Harris-Foulkes estimate = -1057.87387093 Ry estimated scf accuracy < 0.02579482 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 137.0 secs total energy = -1057.87271553 Ry Harris-Foulkes estimate = -1057.87328681 Ry estimated scf accuracy < 0.00980539 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-06, avg # of iterations = 1.0 total cpu time spent up to now is 149.5 secs total energy = -1057.87288637 Ry Harris-Foulkes estimate = -1057.87330500 Ry estimated scf accuracy < 0.00788808 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-06, avg # of iterations = 2.2 total cpu time spent up to now is 162.7 secs total energy = -1057.87298988 Ry Harris-Foulkes estimate = -1057.87322509 Ry estimated scf accuracy < 0.00665570 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 175.2 secs total energy = -1057.87307930 Ry Harris-Foulkes estimate = -1057.87312213 Ry estimated scf accuracy < 0.00111179 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 187.7 secs total energy = -1057.87310004 Ry Harris-Foulkes estimate = -1057.87310402 Ry estimated scf accuracy < 0.00003449 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 2.8 total cpu time spent up to now is 201.5 secs total energy = -1057.87310185 Ry Harris-Foulkes estimate = -1057.87310417 Ry estimated scf accuracy < 0.00001269 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 214.1 secs total energy = -1057.87310236 Ry Harris-Foulkes estimate = -1057.87310365 Ry estimated scf accuracy < 0.00009935 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 226.6 secs total energy = -1057.87310299 Ry Harris-Foulkes estimate = -1057.87310308 Ry estimated scf accuracy < 0.00000118 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 240.3 secs total energy = -1057.87310303 Ry Harris-Foulkes estimate = -1057.87310309 Ry estimated scf accuracy < 0.00000168 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 252.8 secs total energy = -1057.87310305 Ry Harris-Foulkes estimate = -1057.87310307 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 266.3 secs total energy = -1057.87310306 Ry Harris-Foulkes estimate = -1057.87310306 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 1.0 total cpu time spent up to now is 278.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27725 PWs) bands (ev): -73.4284 -73.4284 -73.4284 -73.4284 -73.4284 -73.4284 -73.4279 -73.4279 -43.2116 -43.2116 -43.2116 -43.2116 -43.2116 -43.2116 -43.2105 -43.2105 -42.0147 -42.0147 -42.0147 -42.0147 -42.0138 -42.0138 -42.0138 -42.0138 -42.0067 -42.0067 -42.0059 -42.0059 -42.0043 -42.0043 -42.0043 -42.0043 -10.8892 -10.8892 -10.3954 -10.3954 -10.3658 -10.3658 -10.3658 -10.3658 -10.3657 -10.3657 -10.2759 -10.2759 -10.2759 -10.2759 -10.2758 -10.2758 -0.4515 -0.4515 -0.4454 -0.4454 -0.4454 -0.4454 -0.3742 -0.3742 0.1172 0.1172 0.1172 0.1172 0.1573 0.1573 1.4884 1.4884 1.4884 1.4884 1.5426 1.5426 1.5635 1.5635 1.5657 1.5657 1.5657 1.5657 1.7071 1.7071 1.7625 1.7625 1.7625 1.7625 1.8573 1.8573 1.8643 1.8643 1.8643 1.8643 1.9294 1.9294 1.9294 1.9294 2.3197 2.3197 2.8771 2.8771 2.8771 2.8771 4.3292 4.3292 4.3292 4.3292 4.5011 4.5011 4.6633 4.6633 4.6633 4.6633 4.7135 4.7135 4.9233 4.9233 4.9234 4.9234 4.9376 4.9376 4.9617 4.9617 5.0125 5.0125 5.0125 5.0125 5.7119 5.7119 5.7119 5.7119 5.7594 5.7594 5.8232 5.8232 5.8232 5.8232 5.8471 5.8471 5.9036 5.9036 5.9036 5.9036 7.3819 7.3819 8.4396 8.4411 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 0.9895 0.9895 0.9895 0.9895 0.9707 0.9707 0.8493 0.8493 0.1184 0.1184 0.1184 0.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 27751 PWs) bands (ev): -73.4309 -73.4309 -73.4283 -73.4283 -73.4283 -73.4283 -73.4276 -73.4276 -43.2116 -43.2116 -43.2116 -43.2116 -43.2115 -43.2115 -43.2107 -43.2107 -42.0147 -42.0147 -42.0146 -42.0146 -42.0140 -42.0140 -42.0138 -42.0138 -42.0065 -42.0065 -42.0058 -42.0058 -42.0047 -42.0047 -42.0044 -42.0044 -10.8278 -10.8278 -10.4589 -10.4589 -10.3721 -10.3721 -10.3542 -10.3542 -10.3542 -10.3542 -10.2890 -10.2890 -10.2889 -10.2889 -10.2806 -10.2806 -0.3227 -0.3227 -0.3163 -0.3163 -0.2438 -0.2438 -0.1513 -0.1513 0.2139 0.2139 0.2190 0.2190 0.2414 0.2414 1.2961 1.2961 1.3052 1.3052 1.3865 1.3865 1.4469 1.4469 1.4571 1.4571 1.5192 1.5192 1.5929 1.5929 1.6774 1.6774 1.6929 1.6929 1.7619 1.7619 1.8047 1.8047 1.8697 1.8697 1.9252 1.9252 2.0272 2.0272 2.0447 2.0447 2.5492 2.5492 2.7701 2.7701 4.4346 4.4346 4.4405 4.4405 4.5734 4.5734 4.7003 4.7003 4.7106 4.7106 4.7630 4.7630 4.9098 4.9098 4.9231 4.9231 4.9345 4.9345 4.9564 4.9564 5.0032 5.0032 5.0070 5.0070 5.6369 5.6369 5.6388 5.6388 5.7056 5.7056 5.7306 5.7306 5.7581 5.7581 5.7598 5.7598 5.7951 5.7951 5.8177 5.8177 8.0097 8.0097 8.8288 8.8290 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 0.9961 0.9961 0.9897 0.9897 0.9765 0.9765 0.8926 0.8926 0.2102 0.2102 0.1672 0.1672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 27790 PWs) bands (ev): -73.4299 -73.4299 -73.4294 -73.4294 -73.4291 -73.4291 -73.4291 -73.4291 -43.2116 -43.2116 -43.2116 -43.2116 -43.2113 -43.2113 -43.2108 -43.2108 -42.0147 -42.0147 -42.0143 -42.0143 -42.0143 -42.0143 -42.0139 -42.0139 -42.0064 -42.0064 -42.0054 -42.0054 -42.0053 -42.0053 -42.0044 -42.0044 -10.7174 -10.7174 -10.5835 -10.5835 -10.3589 -10.3589 -10.3328 -10.3328 -10.3324 -10.3324 -10.3123 -10.3123 -10.3117 -10.3117 -10.2927 -10.2927 -0.1527 -0.1527 -0.1405 -0.1405 0.0586 0.0586 0.0675 0.0675 0.3227 0.3227 0.3385 0.3385 0.5888 0.5888 0.8702 0.8702 1.0705 1.0705 1.0755 1.0755 1.2726 1.2726 1.2853 1.2853 1.4060 1.4060 1.4981 1.4981 1.5136 1.5136 1.6241 1.6241 1.6531 1.6531 1.7672 1.7672 1.7684 1.7684 1.9468 1.9468 2.0279 2.0279 2.1935 2.1935 2.3325 2.3325 2.6149 2.6149 4.5071 4.5071 4.5141 4.5141 4.6122 4.6122 4.8106 4.8106 4.8188 4.8188 4.8204 4.8204 4.8369 4.8369 4.9006 4.9006 4.9249 4.9249 4.9494 4.9494 4.9892 4.9892 4.9896 4.9896 5.5912 5.5912 5.6087 5.6087 5.6380 5.6380 5.6596 5.6596 5.6609 5.6609 5.6697 5.6697 5.6951 5.6951 5.7385 5.7385 8.8983 8.8983 9.1947 9.1947 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 0.9980 0.9980 0.9882 0.9882 0.9326 0.9326 0.4262 0.4262 0.4204 0.4204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 27751 PWs) bands (ev): -73.4309 -73.4309 -73.4283 -73.4283 -73.4283 -73.4283 -73.4276 -73.4276 -43.2116 -43.2116 -43.2116 -43.2116 -43.2115 -43.2115 -43.2107 -43.2107 -42.0147 -42.0147 -42.0146 -42.0146 -42.0140 -42.0140 -42.0138 -42.0138 -42.0065 -42.0065 -42.0058 -42.0058 -42.0047 -42.0047 -42.0044 -42.0044 -10.8278 -10.8278 -10.4589 -10.4589 -10.3720 -10.3720 -10.3542 -10.3542 -10.3542 -10.3542 -10.2890 -10.2890 -10.2889 -10.2889 -10.2806 -10.2806 -0.3227 -0.3227 -0.3163 -0.3163 -0.2438 -0.2438 -0.1513 -0.1513 0.2139 0.2139 0.2190 0.2190 0.2414 0.2414 1.2961 1.2961 1.3052 1.3052 1.3865 1.3865 1.4469 1.4469 1.4571 1.4571 1.5192 1.5192 1.5929 1.5929 1.6774 1.6774 1.6929 1.6929 1.7619 1.7619 1.8047 1.8047 1.8697 1.8697 1.9252 1.9252 2.0272 2.0272 2.0447 2.0447 2.5492 2.5492 2.7701 2.7701 4.4346 4.4346 4.4405 4.4405 4.5734 4.5734 4.7003 4.7003 4.7106 4.7106 4.7630 4.7630 4.9098 4.9098 4.9231 4.9231 4.9345 4.9345 4.9564 4.9564 5.0032 5.0032 5.0070 5.0070 5.6368 5.6368 5.6388 5.6388 5.7056 5.7056 5.7306 5.7306 5.7581 5.7581 5.7598 5.7598 5.7951 5.7951 5.8177 5.8177 8.0097 8.0097 8.8285 8.8288 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 0.9961 0.9961 0.9897 0.9897 0.9765 0.9765 0.8926 0.8926 0.2102 0.2102 0.1673 0.1673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 27706 PWs) bands (ev): -73.4299 -73.4299 -73.4277 -73.4277 -73.4271 -73.4271 -73.4271 -73.4271 -43.2116 -43.2116 -43.2116 -43.2116 -43.2114 -43.2114 -43.2107 -43.2107 -42.0146 -42.0146 -42.0146 -42.0146 -42.0139 -42.0139 -42.0139 -42.0139 -42.0064 -42.0064 -42.0058 -42.0058 -42.0045 -42.0045 -42.0045 -42.0045 -10.8070 -10.8070 -10.4355 -10.4355 -10.3792 -10.3792 -10.3791 -10.3791 -10.3721 -10.3721 -10.3305 -10.3305 -10.2638 -10.2638 -10.2638 -10.2638 -0.2231 -0.2231 -0.2198 -0.2198 -0.2109 -0.2109 -0.1599 -0.1599 0.2605 0.2605 0.2664 0.2664 0.2881 0.2881 1.2263 1.2263 1.2461 1.2461 1.3265 1.3265 1.4260 1.4260 1.4602 1.4602 1.4925 1.4925 1.5794 1.5794 1.6150 1.6150 1.6967 1.6967 1.7261 1.7261 1.7993 1.7993 1.8178 1.8178 1.8908 1.8908 2.0049 2.0049 2.0335 2.0335 2.4657 2.4657 2.6788 2.6788 4.4231 4.4231 4.5121 4.5121 4.6370 4.6370 4.6663 4.6663 4.7569 4.7569 4.8016 4.8016 4.8959 4.8959 4.9328 4.9328 4.9529 4.9529 4.9596 4.9596 5.0051 5.0051 5.0157 5.0157 5.5455 5.5455 5.6267 5.6267 5.6298 5.6298 5.6428 5.6428 5.7101 5.7101 5.7571 5.7571 5.8380 5.8380 5.8450 5.8450 8.2318 8.2318 8.8198 8.8200 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 0.9791 0.9791 0.9149 0.9149 0.8680 0.8680 0.1878 0.1878 0.0958 0.0958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 27793 PWs) bands (ev): -73.4305 -73.4305 -73.4300 -73.4300 -73.4288 -73.4288 -73.4287 -73.4287 -43.2116 -43.2116 -43.2116 -43.2116 -43.2113 -43.2113 -43.2109 -43.2109 -42.0147 -42.0147 -42.0144 -42.0144 -42.0142 -42.0142 -42.0139 -42.0139 -42.0063 -42.0063 -42.0056 -42.0056 -42.0051 -42.0051 -42.0045 -42.0045 -10.6937 -10.6937 -10.5432 -10.5432 -10.4345 -10.4345 -10.3712 -10.3712 -10.3527 -10.3527 -10.3057 -10.3057 -10.2732 -10.2732 -10.2728 -10.2728 -0.0399 -0.0399 -0.0279 -0.0279 0.0716 0.0716 0.1638 0.1638 0.4154 0.4154 0.4270 0.4270 0.5016 0.5016 0.8652 0.8652 0.9429 0.9429 0.9843 0.9843 1.1490 1.1490 1.3111 1.3111 1.4487 1.4487 1.4832 1.4832 1.5718 1.5718 1.6030 1.6030 1.6719 1.6719 1.7277 1.7277 1.7636 1.7636 1.8482 1.8482 1.9935 1.9935 2.1497 2.1497 2.2162 2.2162 2.4655 2.4655 4.5256 4.5256 4.6168 4.6168 4.6708 4.6708 4.7308 4.7308 4.8113 4.8113 4.8432 4.8432 4.8641 4.8641 4.9064 4.9064 4.9539 4.9539 4.9745 4.9745 5.0033 5.0033 5.0082 5.0082 5.4972 5.4972 5.5221 5.5221 5.5493 5.5493 5.5576 5.5576 5.6316 5.6316 5.6839 5.6839 5.7342 5.7342 5.7540 5.7540 9.0604 9.0604 9.3235 9.3235 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 0.9999 0.9999 0.9969 0.9969 0.9089 0.9089 0.6866 0.6866 0.2086 0.2086 0.1553 0.1553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 27773 PWs) bands (ev): -73.4312 -73.4312 -73.4291 -73.4291 -73.4289 -73.4289 -73.4275 -73.4275 -43.2116 -43.2116 -43.2116 -43.2116 -43.2113 -43.2113 -43.2108 -43.2108 -42.0147 -42.0147 -42.0145 -42.0145 -42.0141 -42.0141 -42.0139 -42.0139 -42.0063 -42.0063 -42.0056 -42.0056 -42.0050 -42.0050 -42.0045 -42.0045 -10.7388 -10.7388 -10.5040 -10.5040 -10.4500 -10.4500 -10.3350 -10.3350 -10.3341 -10.3341 -10.3105 -10.3105 -10.3016 -10.3016 -10.2677 -10.2677 -0.1705 -0.1705 -0.0857 -0.0857 0.0441 0.0441 0.0567 0.0567 0.3372 0.3372 0.3671 0.3671 0.3880 0.3880 0.8624 0.8624 1.0950 1.0950 1.1883 1.1883 1.2631 1.2631 1.3648 1.3648 1.4582 1.4582 1.5472 1.5472 1.6138 1.6138 1.6458 1.6458 1.6726 1.6726 1.7022 1.7022 1.8319 1.8319 1.8422 1.8422 1.9637 1.9637 2.1279 2.1279 2.2867 2.2867 2.5572 2.5572 4.5194 4.5194 4.5815 4.5815 4.6560 4.6560 4.7051 4.7051 4.7835 4.7835 4.8293 4.8293 4.8642 4.8642 4.8975 4.8975 4.9532 4.9532 4.9634 4.9634 4.9991 4.9991 5.0130 5.0130 5.5645 5.5645 5.6081 5.6081 5.6210 5.6210 5.6374 5.6374 5.6563 5.6563 5.6840 5.6840 5.6906 5.6906 5.7156 5.7156 8.7660 8.7660 9.2939 9.2941 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 0.9999 0.9999 0.9984 0.9984 0.9132 0.9132 0.8321 0.8321 0.2646 0.2646 0.1143 0.1143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 27790 PWs) bands (ev): -73.4299 -73.4299 -73.4294 -73.4294 -73.4291 -73.4291 -73.4291 -73.4291 -43.2116 -43.2116 -43.2116 -43.2116 -43.2113 -43.2113 -43.2108 -43.2108 -42.0147 -42.0147 -42.0143 -42.0143 -42.0143 -42.0143 -42.0139 -42.0139 -42.0064 -42.0064 -42.0054 -42.0054 -42.0053 -42.0053 -42.0044 -42.0044 -10.7173 -10.7173 -10.5835 -10.5835 -10.3588 -10.3588 -10.3328 -10.3328 -10.3324 -10.3324 -10.3123 -10.3123 -10.3117 -10.3117 -10.2926 -10.2926 -0.1527 -0.1527 -0.1405 -0.1405 0.0586 0.0586 0.0675 0.0675 0.3227 0.3227 0.3385 0.3385 0.5888 0.5888 0.8702 0.8702 1.0705 1.0705 1.0755 1.0755 1.2726 1.2726 1.2853 1.2853 1.4060 1.4060 1.4981 1.4981 1.5136 1.5136 1.6241 1.6241 1.6531 1.6531 1.7672 1.7672 1.7684 1.7684 1.9468 1.9468 2.0279 2.0279 2.1935 2.1935 2.3325 2.3325 2.6149 2.6149 4.5071 4.5071 4.5141 4.5141 4.6122 4.6122 4.8106 4.8106 4.8188 4.8188 4.8204 4.8204 4.8369 4.8369 4.9006 4.9006 4.9249 4.9249 4.9494 4.9494 4.9892 4.9892 4.9896 4.9896 5.5912 5.5912 5.6087 5.6087 5.6380 5.6380 5.6596 5.6596 5.6609 5.6609 5.6697 5.6697 5.6951 5.6951 5.7385 5.7385 8.8983 8.8983 9.1947 9.1947 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 0.9980 0.9980 0.9882 0.9882 0.9326 0.9326 0.4263 0.4263 0.4203 0.4203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 27793 PWs) bands (ev): -73.4305 -73.4305 -73.4300 -73.4300 -73.4288 -73.4288 -73.4287 -73.4287 -43.2116 -43.2116 -43.2116 -43.2116 -43.2113 -43.2113 -43.2109 -43.2109 -42.0147 -42.0147 -42.0144 -42.0144 -42.0142 -42.0142 -42.0139 -42.0139 -42.0063 -42.0063 -42.0056 -42.0056 -42.0051 -42.0051 -42.0045 -42.0045 -10.6937 -10.6937 -10.5432 -10.5432 -10.4345 -10.4345 -10.3712 -10.3712 -10.3527 -10.3527 -10.3057 -10.3057 -10.2732 -10.2732 -10.2728 -10.2728 -0.0399 -0.0399 -0.0279 -0.0279 0.0716 0.0716 0.1638 0.1638 0.4154 0.4154 0.4270 0.4270 0.5016 0.5016 0.8652 0.8652 0.9429 0.9429 0.9843 0.9843 1.1490 1.1490 1.3111 1.3111 1.4487 1.4487 1.4832 1.4832 1.5718 1.5718 1.6030 1.6030 1.6720 1.6720 1.7277 1.7277 1.7636 1.7636 1.8482 1.8482 1.9935 1.9935 2.1497 2.1497 2.2162 2.2162 2.4655 2.4655 4.5256 4.5256 4.6168 4.6168 4.6708 4.6708 4.7308 4.7308 4.8113 4.8113 4.8432 4.8432 4.8641 4.8641 4.9064 4.9064 4.9539 4.9539 4.9745 4.9745 5.0033 5.0033 5.0082 5.0082 5.4972 5.4972 5.5221 5.5221 5.5493 5.5493 5.5576 5.5576 5.6316 5.6316 5.6839 5.6839 5.7342 5.7342 5.7540 5.7540 9.0604 9.0604 9.3235 9.3235 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 0.9999 0.9999 0.9969 0.9969 0.9089 0.9089 0.6866 0.6866 0.2086 0.2086 0.1553 0.1553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 27770 PWs) bands (ev): -73.4315 -73.4315 -73.4315 -73.4315 -73.4269 -73.4269 -73.4269 -73.4269 -43.2116 -43.2116 -43.2116 -43.2116 -43.2111 -43.2111 -43.2111 -43.2111 -42.0146 -42.0146 -42.0146 -42.0146 -42.0140 -42.0140 -42.0140 -42.0140 -42.0059 -42.0059 -42.0059 -42.0059 -42.0048 -42.0048 -42.0048 -42.0048 -10.6092 -10.6092 -10.6092 -10.6092 -10.3907 -10.3907 -10.3907 -10.3907 -10.3728 -10.3728 -10.3728 -10.3728 -10.2536 -10.2536 -10.2536 -10.2536 0.0977 0.0977 0.0977 0.0977 0.1412 0.1412 0.1412 0.1412 0.5462 0.5462 0.5462 0.5462 0.7362 0.7362 0.7362 0.7362 0.8256 0.8256 0.8256 0.8256 1.2224 1.2224 1.2224 1.2224 1.2713 1.2713 1.2714 1.2714 1.5055 1.5055 1.5055 1.5055 1.7094 1.7094 1.7094 1.7094 1.8061 1.8061 1.8061 1.8061 2.0567 2.0567 2.0567 2.0567 2.3177 2.3177 2.3178 2.3178 4.5309 4.5309 4.5309 4.5309 4.7598 4.7598 4.7598 4.7598 4.8562 4.8562 4.8562 4.8562 4.9117 4.9117 4.9117 4.9117 4.9837 4.9837 4.9837 4.9837 5.0151 5.0151 5.0151 5.0151 5.3737 5.3737 5.3737 5.3737 5.4622 5.4622 5.4622 5.4622 5.6862 5.6862 5.6862 5.6862 5.8054 5.8054 5.8054 5.8054 9.2821 9.2821 9.2821 9.2821 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 0.9999 0.9999 0.9999 0.9999 0.9955 0.9955 0.9955 0.9955 0.5276 0.5276 0.5275 0.5275 0.1001 0.1001 0.1000 0.1000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 27793 PWs) bands (ev): -73.4305 -73.4305 -73.4300 -73.4300 -73.4288 -73.4288 -73.4287 -73.4287 -43.2116 -43.2116 -43.2116 -43.2116 -43.2113 -43.2113 -43.2109 -43.2109 -42.0147 -42.0147 -42.0144 -42.0144 -42.0142 -42.0142 -42.0139 -42.0139 -42.0063 -42.0063 -42.0056 -42.0056 -42.0051 -42.0051 -42.0045 -42.0045 -10.6937 -10.6937 -10.5432 -10.5432 -10.4345 -10.4345 -10.3712 -10.3712 -10.3527 -10.3527 -10.3057 -10.3057 -10.2732 -10.2732 -10.2727 -10.2727 -0.0399 -0.0399 -0.0279 -0.0279 0.0716 0.0716 0.1638 0.1638 0.4154 0.4154 0.4270 0.4270 0.5016 0.5016 0.8652 0.8652 0.9429 0.9429 0.9843 0.9843 1.1490 1.1490 1.3111 1.3111 1.4487 1.4487 1.4832 1.4832 1.5718 1.5718 1.6030 1.6030 1.6720 1.6720 1.7277 1.7277 1.7636 1.7636 1.8482 1.8482 1.9935 1.9935 2.1497 2.1497 2.2162 2.2162 2.4655 2.4655 4.5256 4.5256 4.6168 4.6168 4.6708 4.6708 4.7308 4.7308 4.8113 4.8113 4.8432 4.8432 4.8641 4.8641 4.9064 4.9064 4.9539 4.9539 4.9745 4.9745 5.0033 5.0033 5.0082 5.0082 5.4972 5.4972 5.5221 5.5221 5.5493 5.5493 5.5576 5.5576 5.6316 5.6316 5.6839 5.6839 5.7342 5.7342 5.7540 5.7540 9.0604 9.0604 9.3235 9.3235 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 0.9999 0.9999 0.9969 0.9969 0.9089 0.9089 0.6866 0.6866 0.2086 0.2086 0.1553 0.1553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 27773 PWs) bands (ev): -73.4312 -73.4312 -73.4291 -73.4291 -73.4289 -73.4289 -73.4275 -73.4275 -43.2116 -43.2116 -43.2116 -43.2116 -43.2113 -43.2113 -43.2108 -43.2108 -42.0147 -42.0147 -42.0145 -42.0145 -42.0141 -42.0141 -42.0139 -42.0139 -42.0063 -42.0063 -42.0056 -42.0056 -42.0050 -42.0050 -42.0045 -42.0045 -10.7388 -10.7388 -10.5040 -10.5040 -10.4500 -10.4500 -10.3350 -10.3350 -10.3341 -10.3341 -10.3105 -10.3105 -10.3015 -10.3015 -10.2677 -10.2677 -0.1705 -0.1705 -0.0857 -0.0857 0.0441 0.0441 0.0567 0.0567 0.3372 0.3372 0.3671 0.3671 0.3880 0.3880 0.8624 0.8624 1.0950 1.0950 1.1883 1.1883 1.2631 1.2631 1.3648 1.3648 1.4582 1.4582 1.5472 1.5472 1.6139 1.6139 1.6459 1.6459 1.6726 1.6726 1.7022 1.7022 1.8319 1.8319 1.8422 1.8422 1.9637 1.9637 2.1279 2.1279 2.2867 2.2867 2.5572 2.5572 4.5194 4.5194 4.5815 4.5815 4.6560 4.6560 4.7051 4.7051 4.7835 4.7835 4.8292 4.8292 4.8642 4.8642 4.8975 4.8975 4.9532 4.9532 4.9634 4.9634 4.9991 4.9991 5.0130 5.0130 5.5645 5.5645 5.6081 5.6081 5.6210 5.6210 5.6374 5.6374 5.6563 5.6563 5.6840 5.6840 5.6906 5.6906 5.7156 5.7156 8.7659 8.7659 9.2939 9.2939 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 0.9999 0.9999 0.9984 0.9984 0.9132 0.9132 0.8321 0.8321 0.2646 0.2646 0.1143 0.1143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 27868 PWs) bands (ev): -73.4315 -73.4315 -73.4315 -73.4315 -73.4303 -73.4303 -73.4303 -73.4303 -43.2116 -43.2116 -43.2116 -43.2116 -43.2111 -43.2111 -43.2111 -43.2111 -42.0147 -42.0147 -42.0144 -42.0144 -42.0143 -42.0143 -42.0140 -42.0140 -42.0062 -42.0062 -42.0056 -42.0056 -42.0052 -42.0052 -42.0046 -42.0046 -10.5987 -10.5987 -10.5984 -10.5984 -10.4490 -10.4490 -10.4487 -10.4487 -10.2943 -10.2943 -10.2940 -10.2940 -10.2849 -10.2849 -10.2845 -10.2845 0.0795 0.0795 0.0992 0.0992 0.2066 0.2066 0.2084 0.2084 0.5229 0.5229 0.5251 0.5251 0.6698 0.6698 0.6850 0.6850 0.7924 0.7924 0.7925 0.7925 1.0279 1.0279 1.1164 1.1164 1.4956 1.4956 1.5052 1.5052 1.5498 1.5498 1.5712 1.5712 1.6958 1.6958 1.7337 1.7337 1.7449 1.7449 1.8842 1.8842 1.9327 1.9327 2.1008 2.1008 2.2384 2.2384 2.2558 2.2558 4.6501 4.6501 4.6558 4.6558 4.6660 4.6660 4.6785 4.6785 4.8218 4.8218 4.8274 4.8274 4.8807 4.8807 4.9042 4.9042 4.9807 4.9807 4.9877 4.9877 4.9990 4.9990 5.0102 5.0102 5.4397 5.4397 5.4465 5.4465 5.5196 5.5196 5.5246 5.5246 5.6617 5.6617 5.6620 5.6620 5.6819 5.6819 5.6848 5.6848 9.4445 9.4445 9.4522 9.4522 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 0.9995 0.9995 0.9974 0.9974 0.5815 0.5815 0.4544 0.4544 0.2666 0.2666 0.1373 0.1373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.9852 ev ! total energy = -1057.87310306 Ry Harris-Foulkes estimate = -1057.87310306 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -815.85427570 Ry hartree contribution = 436.39347345 Ry xc contribution = -159.60343007 Ry ewald contribution = -518.80524621 Ry smearing contrib. (-TS) = -0.00362454 Ry convergence has been achieved in 19 iterations Writing output data file MnBr2.save init_run : 5.04s CPU 5.18s WALL ( 1 calls) electrons : 266.86s CPU 272.88s WALL ( 1 calls) Called by init_run: wfcinit : 4.76s CPU 4.85s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 222.94s CPU 228.56s WALL ( 20 calls) sum_band : 42.51s CPU 42.87s WALL ( 20 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 20 calls) v_h : 0.01s CPU 0.02s WALL ( 20 calls) v_xc : 0.26s CPU 0.26s WALL ( 20 calls) newd : 0.93s CPU 0.92s WALL ( 20 calls) mix_rho : 0.19s CPU 0.19s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.55s WALL ( 533 calls) cegterg : 215.84s CPU 221.14s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.32s WALL ( 260 calls) addusdens : 0.19s CPU 0.18s WALL ( 20 calls) Called by *egterg: h_psi : 177.37s CPU 179.26s WALL ( 707 calls) s_psi : 4.96s CPU 4.92s WALL ( 707 calls) g_psi : 0.19s CPU 0.21s WALL ( 434 calls) cdiaghg : 16.08s CPU 16.13s WALL ( 681 calls) cegterg:over : 8.14s CPU 8.15s WALL ( 434 calls) cegterg:upda : 5.24s CPU 5.21s WALL ( 434 calls) cegterg:last : 3.36s CPU 3.36s WALL ( 260 calls) cdiaghg:chol : 0.71s CPU 0.77s WALL ( 681 calls) cdiaghg:inve : 0.68s CPU 0.57s WALL ( 681 calls) cdiaghg:para : 0.97s CPU 1.11s WALL ( 1362 calls) Called by h_psi: h_psi:vloc : 162.78s CPU 164.65s WALL ( 707 calls) h_psi:vnl : 14.02s CPU 14.02s WALL ( 707 calls) add_vuspsi : 6.67s CPU 6.65s WALL ( 707 calls) General routines calbec : 10.53s CPU 10.58s WALL ( 967 calls) fft : 0.43s CPU 0.41s WALL ( 382 calls) fftw : 190.68s CPU 192.79s WALL ( 393632 calls) Parallel routines fft_scatter : 80.54s CPU 82.05s WALL ( 394014 calls) PWSCF : 4m40.16s CPU 4m48.73s WALL This run was terminated on: 4:19:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=