Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:24 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 160 64 17 10702 2718 381 Max 161 65 18 10707 2745 384 Sum 11545 4651 1261 770657 196761 27537 bravais-lattice index = 14 lattice parameter (alat) = 19.1429 a.u. unit-cell volume = 4671.7919 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 19.142924 celldm(2)= 1.000000 celldm(3)= 0.769003 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 0.769003 ) 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 1.300385 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Bi 15.00 208.98040 Bi( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3845015 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3845015 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3845015 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3845015 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3845015 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3845015 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3845015 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3845015 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3845015 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3845015 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3845015 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3845015 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4334617), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4334617), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4334617), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 770657 G-vectors FFT dimensions: ( 135, 135, 108) Smooth grid: 196761 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.39 Mb ( 686, 228) NL pseudopotentials 2.90 Mb ( 343, 554) Each V/rho on FFT grid 0.56 Mb ( 36450) Each G-vector array 0.08 Mb ( 10704) G-vector shells 0.04 Mb ( 4904) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.55 Mb ( 686, 912) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 3.85 Mb ( 554, 2, 228) Arrays for rho mixing 4.45 Mb ( 36450, 8) Initial potential from superposition of free atoms starting charge 189.82446, renormalised to 190.00000 Starting wfc are 208 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 9.6 secs per-process dynamical memory: 97.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 8.3 total cpu time spent up to now is 48.0 secs total energy = -1557.59788124 Ry Harris-Foulkes estimate = -1557.74520526 Ry estimated scf accuracy < 0.28946223 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 6.0 total cpu time spent up to now is 68.2 secs total energy = -1557.43305058 Ry Harris-Foulkes estimate = -1557.94696824 Ry estimated scf accuracy < 1.72961499 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 6.3 total cpu time spent up to now is 88.2 secs total energy = -1557.70903008 Ry Harris-Foulkes estimate = -1557.71848189 Ry estimated scf accuracy < 0.04272407 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 3.0 total cpu time spent up to now is 102.0 secs total energy = -1557.71462243 Ry Harris-Foulkes estimate = -1557.71486060 Ry estimated scf accuracy < 0.00185049 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.74E-07, avg # of iterations = 12.0 total cpu time spent up to now is 128.1 secs total energy = -1557.71502035 Ry Harris-Foulkes estimate = -1557.71510417 Ry estimated scf accuracy < 0.00026578 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 3.0 total cpu time spent up to now is 142.8 secs total energy = -1557.71507570 Ry Harris-Foulkes estimate = -1557.71509077 Ry estimated scf accuracy < 0.00006680 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 156.9 secs total energy = -1557.71508372 Ry Harris-Foulkes estimate = -1557.71508691 Ry estimated scf accuracy < 0.00001563 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 171.9 secs total energy = -1557.71508563 Ry Harris-Foulkes estimate = -1557.71508593 Ry estimated scf accuracy < 0.00000086 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 3.7 total cpu time spent up to now is 186.6 secs total energy = -1557.71508585 Ry Harris-Foulkes estimate = -1557.71508585 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 3.7 total cpu time spent up to now is 206.0 secs total energy = -1557.71508586 Ry Harris-Foulkes estimate = -1557.71508586 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-12, avg # of iterations = 3.0 total cpu time spent up to now is 220.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24505 PWs) bands (ev): -19.9264 -19.9264 -19.9117 -19.9117 -19.8657 -19.8657 -19.8621 -19.8621 -19.8602 -19.8602 -19.8602 -19.8602 -19.8518 -19.8518 -19.8518 -19.8518 -19.8399 -19.8399 -19.8399 -19.8399 -14.7212 -14.7212 -14.7209 -14.7209 -14.7206 -14.7206 -14.7204 -14.7204 -14.7201 -14.7201 -14.7185 -14.7185 -14.7176 -14.7176 -14.7171 -14.7171 -14.7170 -14.7170 -14.7170 -14.7170 -14.7166 -14.7166 -14.7160 -14.7160 -11.7512 -11.7512 -11.7503 -11.7503 -11.7494 -11.7494 -11.7494 -11.7494 -11.7490 -11.7490 -11.7478 -11.7478 -11.7449 -11.7449 -11.7439 -11.7439 -11.7436 -11.7436 -11.7423 -11.7423 -11.7423 -11.7423 -11.7416 -11.7416 -11.7404 -11.7404 -11.7403 -11.7403 -11.7393 -11.7393 -11.7363 -11.7363 -11.7361 -11.7361 -11.7356 -11.7356 -6.6808 -6.6808 -6.6800 -6.6800 -6.5741 -6.5741 -6.5667 -6.5667 -6.5621 -6.5621 -6.5581 -6.5581 -6.5420 -6.5420 -6.5311 -6.5311 -6.5251 -6.5251 -6.3894 -6.3894 -4.8730 -4.8730 -4.8675 -4.8675 -4.7762 -4.7762 -4.7195 -4.7195 -4.7144 -4.7144 -4.6489 -4.6489 -4.5960 -4.5960 -4.5882 -4.5882 -4.5764 -4.5764 -4.5741 -4.5741 -4.5157 -4.5157 -4.5109 -4.5109 -4.4652 -4.4652 -4.4359 -4.4359 -4.4076 -4.4076 -4.4046 -4.4046 -4.3431 -4.3431 -4.3341 -4.3341 -4.2513 -4.2513 -4.2507 -4.2507 -1.5030 -1.5030 -1.0438 -1.0438 -1.0399 -1.0399 -1.0393 -1.0393 -1.0245 -1.0245 -0.9909 -0.9909 5.6958 5.6958 5.7071 5.7071 5.7883 5.7883 5.8657 5.8657 6.0412 6.0412 6.4617 6.4617 6.7125 6.7125 6.8615 6.8615 6.9861 6.9861 7.0164 7.0164 7.0211 7.0211 7.1084 7.1084 7.4372 7.4372 7.6341 7.6341 7.7859 7.7859 7.9273 7.9273 7.9725 7.9725 8.0035 8.0035 8.7437 8.7437 8.7847 8.7847 8.8429 8.8429 9.0425 9.0425 9.0918 9.0918 9.1146 9.1146 9.4536 9.4536 9.4537 9.4537 9.5321 9.5321 9.6424 9.6424 9.8717 9.8717 10.0627 10.0627 10.1417 10.1417 10.3154 10.3154 10.3616 10.3616 10.4355 10.4355 10.4516 10.4516 10.5912 10.5912 10.8107 10.8107 11.2432 11.2432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 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 0.0000 0.0000 0.0000 0.0000 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 0.4335 ( 24698 PWs) bands (ev): -19.9090 -19.9090 -19.8940 -19.8940 -19.8757 -19.8757 -19.8608 -19.8608 -19.8581 -19.8581 -19.8581 -19.8581 -19.8580 -19.8580 -19.8539 -19.8539 -19.8539 -19.8539 -19.8490 -19.8490 -14.7210 -14.7210 -14.7207 -14.7207 -14.7206 -14.7206 -14.7206 -14.7206 -14.7199 -14.7199 -14.7192 -14.7192 -14.7175 -14.7175 -14.7172 -14.7172 -14.7170 -14.7170 -14.7168 -14.7168 -14.7165 -14.7165 -14.7162 -14.7162 -11.7510 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6.7389 6.8508 6.8508 7.0213 7.0213 7.2433 7.2433 7.3251 7.3251 7.3608 7.3608 7.3744 7.3744 7.5742 7.5742 7.7114 7.7114 7.7282 7.7282 7.9518 7.9518 8.3850 8.3850 8.5259 8.5259 9.1625 9.1625 9.1869 9.1869 9.2866 9.2866 9.3064 9.3064 9.5290 9.5290 9.7320 9.7320 9.8539 9.8539 10.0222 10.0222 10.1391 10.1391 10.1906 10.1906 10.2604 10.2604 10.2992 10.2992 10.4198 10.4198 10.6387 10.6387 10.7294 10.7294 11.0454 11.0454 11.0899 11.0906 11.1487 11.1487 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 24634 PWs) bands (ev): -19.9221 -19.9221 -19.9142 -19.9142 -19.8749 -19.8749 -19.8618 -19.8618 -19.8603 -19.8603 -19.8544 -19.8544 -19.8520 -19.8520 -19.8502 -19.8502 -19.8399 -19.8399 -19.8399 -19.8399 -14.7211 -14.7211 -14.7209 -14.7209 -14.7209 -14.7209 -14.7200 -14.7200 -14.7199 -14.7199 -14.7190 -14.7190 -14.7179 -14.7179 -14.7174 -14.7174 -14.7172 -14.7172 -14.7167 -14.7167 -14.7162 -14.7162 -14.7159 -14.7159 -11.7515 -11.7515 -11.7505 -11.7505 -11.7504 -11.7504 -11.7495 -11.7495 -11.7483 -11.7483 -11.7476 -11.7476 -11.7444 -11.7444 -11.7438 -11.7438 -11.7433 -11.7433 -11.7424 -11.7424 -11.7422 -11.7422 -11.7419 -11.7419 -11.7403 -11.7403 -11.7401 -11.7401 -11.7396 -11.7396 -11.7365 -11.7365 -11.7361 -11.7361 -11.7356 -11.7356 -6.6818 -6.6818 -6.6810 -6.6810 -6.5811 -6.5811 -6.5771 -6.5771 -6.5639 -6.5639 -6.5440 -6.5440 -6.5415 -6.5415 -6.5257 -6.5257 -6.4913 -6.4913 -6.4214 -6.4214 -4.8734 -4.8734 -4.8719 -4.8719 -4.7614 -4.7614 -4.7448 -4.7448 -4.6685 -4.6685 -4.6149 -4.6149 -4.6070 -4.6070 -4.5958 -4.5958 -4.5694 -4.5694 -4.5547 -4.5547 -4.5358 -4.5358 -4.5177 -4.5177 -4.4519 -4.4519 -4.4369 -4.4369 -4.4183 -4.4183 -4.4103 -4.4103 -4.3912 -4.3912 -4.3412 -4.3412 -4.2633 -4.2633 -4.2457 -4.2457 -1.3424 -1.3424 -1.1929 -1.1929 -1.1059 -1.1059 -1.0766 -1.0766 -0.9641 -0.9641 -0.9304 -0.9304 5.5564 5.5564 5.6202 5.6202 5.8856 5.8856 6.0437 6.0437 6.1186 6.1186 6.2380 6.2380 6.6713 6.6713 6.7869 6.7869 6.9436 6.9436 6.9929 6.9929 7.1073 7.1073 7.2980 7.2980 7.3780 7.3780 7.5029 7.5029 7.6104 7.6104 7.9203 7.9203 8.0025 8.0025 8.2585 8.2585 8.3977 8.3977 8.7808 8.7808 9.0215 9.0215 9.1828 9.1828 9.2758 9.2758 9.4242 9.4242 9.4532 9.4532 9.6092 9.6092 9.8369 9.8369 9.8819 9.8819 9.9303 9.9303 10.0797 10.0797 10.1757 10.1757 10.2130 10.2130 10.2734 10.2734 10.3108 10.3108 10.4791 10.4791 10.5678 10.5678 10.8005 10.8005 11.1470 11.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.4335 ( 24595 PWs) bands (ev): -19.9046 -19.9046 -19.8966 -19.8966 -19.8718 -19.8718 -19.8704 -19.8704 -19.8637 -19.8637 -19.8604 -19.8604 -19.8527 -19.8527 -19.8523 -19.8523 -19.8518 -19.8518 -19.8462 -19.8462 -14.7208 -14.7208 -14.7207 -14.7207 -14.7206 -14.7206 -14.7203 -14.7203 -14.7199 -14.7199 -14.7196 -14.7196 -14.7178 -14.7178 -14.7175 -14.7175 -14.7171 -14.7171 -14.7168 -14.7168 -14.7162 -14.7162 -14.7159 -14.7159 -11.7515 -11.7515 -11.7509 -11.7509 -11.7505 -11.7505 -11.7498 -11.7498 -11.7481 -11.7481 -11.7478 -11.7478 -11.7443 -11.7443 -11.7440 -11.7440 -11.7435 -11.7435 -11.7428 -11.7428 -11.7424 -11.7424 -11.7421 -11.7421 -11.7390 -11.7390 -11.7387 -11.7387 -11.7382 -11.7382 -11.7371 -11.7371 -11.7367 -11.7367 -11.7362 -11.7362 -6.6311 -6.6311 -6.6280 -6.6280 -6.5881 -6.5881 -6.5750 -6.5750 -6.5547 -6.5547 -6.5519 -6.5519 -6.5425 -6.5425 -6.5188 -6.5188 -6.5129 -6.5129 -6.4555 -6.4555 -4.8120 -4.8120 -4.7852 -4.7852 -4.7502 -4.7502 -4.7011 -4.7011 -4.6838 -4.6838 -4.6412 -4.6412 -4.6191 -4.6191 -4.5982 -4.5982 -4.5759 -4.5759 -4.5535 -4.5535 -4.5371 -4.5371 -4.5283 -4.5283 -4.4891 -4.4891 -4.4671 -4.4671 -4.4265 -4.4265 -4.3963 -4.3963 -4.3891 -4.3891 -4.3712 -4.3712 -4.3533 -4.3533 -4.3391 -4.3391 -1.2516 -1.2516 -1.1788 -1.1788 -1.0641 -1.0641 -1.0580 -1.0580 -0.9957 -0.9957 -0.9819 -0.9819 5.6718 5.6718 5.7106 5.7106 5.8528 5.8528 5.8799 5.8799 6.1360 6.1360 6.1926 6.1926 6.7243 6.7243 6.7857 6.7857 6.9413 6.9413 7.0236 7.0236 7.1665 7.1665 7.2924 7.2924 7.5088 7.5088 7.5448 7.5448 7.5560 7.5560 7.7984 7.7984 7.8578 7.8578 7.8822 7.8822 8.6431 8.6431 8.6683 8.6683 9.2335 9.2335 9.2964 9.2964 9.4360 9.4360 9.4574 9.4574 9.7798 9.7798 9.8209 9.8209 9.8653 9.8653 9.9301 9.9301 10.0212 10.0212 10.1484 10.1484 10.2335 10.2335 10.2984 10.2984 10.4150 10.4150 10.4571 10.4571 10.6503 10.6503 10.6913 10.6913 10.7731 10.7731 10.8423 10.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8770 0.8770 0.5289 0.5289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 24600 PWs) bands (ev): -19.9175 -19.9175 -19.9175 -19.9175 -19.8788 -19.8788 -19.8617 -19.8617 -19.8572 -19.8572 -19.8570 -19.8570 -19.8501 -19.8501 -19.8500 -19.8500 -19.8399 -19.8399 -19.8399 -19.8399 -14.7210 -14.7210 -14.7209 -14.7209 -14.7209 -14.7209 -14.7198 -14.7198 -14.7196 -14.7196 -14.7196 -14.7196 -14.7179 -14.7179 -14.7175 -14.7175 -14.7171 -14.7171 -14.7169 -14.7169 -14.7162 -14.7162 -14.7156 -14.7156 -11.7517 -11.7517 -11.7504 -11.7504 -11.7500 -11.7500 -11.7494 -11.7494 -11.7493 -11.7493 -11.7473 -11.7473 -11.7443 -11.7443 -11.7435 -11.7435 -11.7433 -11.7433 -11.7425 -11.7425 -11.7424 -11.7424 -11.7418 -11.7418 -11.7401 -11.7401 -11.7399 -11.7399 -11.7396 -11.7396 -11.7369 -11.7369 -11.7360 -11.7360 -11.7354 -11.7354 -6.6823 -6.6823 -6.6815 -6.6815 -6.5830 -6.5830 -6.5759 -6.5759 -6.5636 -6.5636 -6.5570 -6.5570 -6.5464 -6.5464 -6.4802 -6.4802 -6.4744 -6.4744 -6.4643 -6.4643 -4.8747 -4.8747 -4.8722 -4.8722 -4.7611 -4.7611 -4.7499 -4.7499 -4.6262 -4.6262 -4.6025 -4.6025 -4.5958 -4.5958 -4.5867 -4.5867 -4.5784 -4.5784 -4.5679 -4.5679 -4.5419 -4.5419 -4.5186 -4.5186 -4.4890 -4.4890 -4.4249 -4.4249 -4.4217 -4.4217 -4.4208 -4.4208 -4.3941 -4.3941 -4.3504 -4.3504 -4.2596 -4.2596 -4.2474 -4.2474 -1.2503 -1.2503 -1.1760 -1.1760 -1.1643 -1.1643 -1.1108 -1.1108 -0.9512 -0.9512 -0.9459 -0.9459 5.6393 5.6393 5.6955 5.6955 5.8328 5.8328 5.8584 5.8584 6.0359 6.0359 6.3334 6.3334 6.6816 6.6816 6.7143 6.7143 6.9077 6.9077 6.9745 6.9745 7.0933 7.0933 7.2009 7.2009 7.4041 7.4041 7.4943 7.4943 7.8275 7.8275 7.9878 7.9878 8.0553 8.0553 8.2025 8.2025 8.7080 8.7080 8.8196 8.8196 8.8499 8.8499 8.8907 8.8907 9.5131 9.5131 9.5220 9.5220 9.5460 9.5460 9.5958 9.5958 9.9231 9.9231 9.9788 9.9788 10.0063 10.0063 10.0225 10.0225 10.1733 10.1733 10.1820 10.1820 10.2586 10.2586 10.3325 10.3325 10.4618 10.4618 10.5763 10.5763 10.6924 10.6924 11.0600 11.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0573 0.0573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.4335 ( 24603 PWs) bands (ev): -19.8999 -19.8999 -19.8999 -19.8999 -19.8745 -19.8745 -19.8660 -19.8660 -19.8657 -19.8657 -19.8657 -19.8657 -19.8522 -19.8522 -19.8521 -19.8521 -19.8473 -19.8473 -19.8472 -19.8472 -14.7207 -14.7207 -14.7207 -14.7207 -14.7205 -14.7205 -14.7202 -14.7202 -14.7200 -14.7200 -14.7198 -14.7198 -14.7178 -14.7178 -14.7175 -14.7175 -14.7171 -14.7171 -14.7170 -14.7170 -14.7160 -14.7160 -14.7157 -14.7157 -11.7516 -11.7516 -11.7508 -11.7508 -11.7503 -11.7503 -11.7497 -11.7497 -11.7488 -11.7488 -11.7478 -11.7478 -11.7441 -11.7441 -11.7436 -11.7436 -11.7434 -11.7434 -11.7429 -11.7429 -11.7425 -11.7425 -11.7422 -11.7422 -11.7391 -11.7391 -11.7385 -11.7385 -11.7382 -11.7382 -11.7374 -11.7374 -11.7366 -11.7366 -11.7362 -11.7362 -6.6308 -6.6308 -6.6290 -6.6290 -6.5867 -6.5867 -6.5801 -6.5801 -6.5568 -6.5568 -6.5497 -6.5497 -6.5289 -6.5289 -6.5042 -6.5042 -6.5008 -6.5008 -6.4913 -6.4913 -4.8041 -4.8041 -4.7887 -4.7887 -4.7516 -4.7516 -4.6846 -4.6846 -4.6545 -4.6545 -4.6329 -4.6329 -4.6190 -4.6190 -4.5932 -4.5932 -4.5784 -4.5784 -4.5691 -4.5691 -4.5521 -4.5521 -4.5394 -4.5394 -4.5364 -4.5364 -4.4688 -4.4688 -4.4078 -4.4078 -4.4068 -4.4068 -4.3783 -4.3783 -4.3695 -4.3695 -4.3460 -4.3460 -4.3441 -4.3441 -1.2026 -1.2026 -1.1319 -1.1319 -1.1052 -1.1052 -1.0961 -1.0961 -0.9900 -0.9900 -0.9899 -0.9899 5.6721 5.6721 5.7095 5.7095 5.8027 5.8027 5.8229 5.8229 5.9756 5.9756 6.2247 6.2247 6.7068 6.7068 6.8752 6.8752 6.8866 6.8866 7.1498 7.1498 7.2099 7.2099 7.2170 7.2170 7.4858 7.4858 7.6441 7.6441 7.6730 7.6730 7.8275 7.8275 7.8844 7.8844 7.9136 7.9136 8.7543 8.7543 8.8551 8.8551 9.1512 9.1512 9.1567 9.1567 9.6388 9.6388 9.6825 9.6825 9.6948 9.6948 9.7926 9.7926 9.8841 9.8841 9.9415 9.9415 9.9775 9.9775 9.9957 9.9957 10.0346 10.0346 10.3166 10.3166 10.4298 10.4298 10.4480 10.4480 10.6387 10.6387 10.7156 10.7156 10.8101 10.8101 10.8365 10.8365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.6699 ev ! total energy = -1557.71508586 Ry Harris-Foulkes estimate = -1557.71508586 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -531.17006077 Ry hartree contribution = 347.63418841 Ry xc contribution = -396.83757482 Ry ewald contribution = -977.34065236 Ry smearing contrib. (-TS) = -0.00098632 Ry convergence has been achieved in 11 iterations Writing output data file Ba5Bi3.save init_run : 5.44s CPU 5.76s WALL ( 1 calls) electrons : 203.56s CPU 210.62s WALL ( 1 calls) Called by init_run: wfcinit : 3.55s CPU 3.61s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 172.04s CPU 174.72s WALL ( 12 calls) sum_band : 25.89s CPU 28.07s WALL ( 12 calls) v_of_rho : 0.51s CPU 0.52s WALL ( 12 calls) v_h : 0.04s CPU 0.04s WALL ( 12 calls) v_xc : 0.47s CPU 0.47s WALL ( 12 calls) newd : 4.84s CPU 7.17s WALL ( 12 calls) mix_rho : 0.34s CPU 0.34s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.27s WALL ( 150 calls) cegterg : 167.40s CPU 169.96s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.61s WALL ( 72 calls) addusdens : 3.59s CPU 5.57s WALL ( 12 calls) Called by *egterg: h_psi : 89.86s CPU 90.86s WALL ( 451 calls) s_psi : 10.38s CPU 10.38s WALL ( 451 calls) g_psi : 0.14s CPU 0.13s WALL ( 373 calls) cdiaghg : 49.35s CPU 49.52s WALL ( 439 calls) cegterg:over : 8.28s CPU 8.29s WALL ( 373 calls) cegterg:upda : 6.90s CPU 6.86s WALL ( 373 calls) cegterg:last : 2.26s CPU 2.27s WALL ( 72 calls) cdiaghg:chol : 2.32s CPU 2.36s WALL ( 439 calls) cdiaghg:inve : 2.12s CPU 2.10s WALL ( 439 calls) cdiaghg:para : 4.12s CPU 4.10s WALL ( 878 calls) Called by h_psi: h_psi:vloc : 71.16s CPU 71.98s WALL ( 451 calls) h_psi:vnl : 18.34s CPU 18.50s WALL ( 451 calls) add_vuspsi : 8.98s CPU 9.11s WALL ( 451 calls) General routines calbec : 12.77s CPU 12.80s WALL ( 523 calls) fft : 1.72s CPU 1.75s WALL ( 366 calls) ffts : 0.08s CPU 0.09s WALL ( 96 calls) fftw : 80.02s CPU 81.10s WALL ( 211296 calls) interpolate : 0.37s CPU 0.39s WALL ( 96 calls) Parallel routines fft_scatter : 52.04s CPU 52.45s WALL ( 211758 calls) PWSCF : 3m38.16s CPU 3m48.75s WALL This run was terminated on: 22:50:13 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=