Program PWSCF v.5.1.1 starts on 25Nov2015 at 8:10:39 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 132 37 10 7084 1059 158 Max 133 38 11 7089 1086 163 Sum 6355 1801 511 340167 51619 7721 bravais-lattice index = 14 lattice parameter (alat) = 10.7185 a.u. unit-cell volume = 885.5651 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.718526 celldm(2)= 1.000000 celldm(3)= 0.830395 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 0.830395 ) 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 1.204246 ) PseudoPot. # 1 for Ba read from file: /home/autes/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 Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 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 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) O 6.00 15.99940 O( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2408493), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4816985), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2408493), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4816985), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2408493), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4816985), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2408493), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4816985), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2408493), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4816985), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2408493), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4816985), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2408493), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4816985), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 340167 G-vectors FFT dimensions: ( 100, 100, 81) Smooth grid: 51619 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 282, 104) NL pseudopotentials 0.48 Mb ( 141, 222) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 7086) G-vector shells 0.02 Mb ( 3170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 282, 416) Each subspace H/S matrix 2.64 Mb ( 416, 416) Each matrix 0.70 Mb ( 222, 2, 104) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 85.96492, renormalised to 86.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 59.8 secs per-process dynamical memory: 80.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 83.2 secs total energy = -738.70378517 Ry Harris-Foulkes estimate = -741.40622234 Ry estimated scf accuracy < 5.85366385 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.81E-03, avg # of iterations = 3.0 total cpu time spent up to now is 103.4 secs total energy = -738.32882058 Ry Harris-Foulkes estimate = -743.70532785 Ry estimated scf accuracy < 34.84005229 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.81E-03, avg # of iterations = 2.0 total cpu time spent up to now is 118.6 secs total energy = -740.95142100 Ry Harris-Foulkes estimate = -741.01565049 Ry estimated scf accuracy < 0.44780464 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 5.8 total cpu time spent up to now is 145.3 secs total energy = -741.01475262 Ry Harris-Foulkes estimate = -741.11126902 Ry estimated scf accuracy < 3.76263107 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 158.4 secs total energy = -741.01446992 Ry Harris-Foulkes estimate = -741.05915478 Ry estimated scf accuracy < 0.61431824 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 171.5 secs total energy = -741.04511907 Ry Harris-Foulkes estimate = -741.05135865 Ry estimated scf accuracy < 0.23581173 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 184.7 secs total energy = -741.04379228 Ry Harris-Foulkes estimate = -741.04837888 Ry estimated scf accuracy < 0.02967245 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.45E-05, avg # of iterations = 8.6 total cpu time spent up to now is 212.3 secs total energy = -741.04658492 Ry Harris-Foulkes estimate = -741.04672500 Ry estimated scf accuracy < 0.00068154 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-07, avg # of iterations = 7.9 total cpu time spent up to now is 252.6 secs total energy = -741.04648925 Ry Harris-Foulkes estimate = -741.04698484 Ry estimated scf accuracy < 0.00989942 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-07, avg # of iterations = 1.1 total cpu time spent up to now is 265.8 secs total energy = -741.04667564 Ry Harris-Foulkes estimate = -741.04668455 Ry estimated scf accuracy < 0.00008694 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.4 total cpu time spent up to now is 288.1 secs total energy = -741.04670519 Ry Harris-Foulkes estimate = -741.04670919 Ry estimated scf accuracy < 0.00003311 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 302.8 secs total energy = -741.04670452 Ry Harris-Foulkes estimate = -741.04670994 Ry estimated scf accuracy < 0.00012875 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 1.2 total cpu time spent up to now is 316.1 secs total energy = -741.04670789 Ry Harris-Foulkes estimate = -741.04670785 Ry estimated scf accuracy < 0.00000104 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.8 total cpu time spent up to now is 337.1 secs total energy = -741.04670811 Ry Harris-Foulkes estimate = -741.04670812 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.2 total cpu time spent up to now is 352.0 secs total energy = -741.04670813 Ry Harris-Foulkes estimate = -741.04670812 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 3.4 total cpu time spent up to now is 373.1 secs total energy = -741.04670815 Ry Harris-Foulkes estimate = -741.04670815 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 1.1 total cpu time spent up to now is 386.3 secs total energy = -741.04670815 Ry Harris-Foulkes estimate = -741.04670815 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 2.1 total cpu time spent up to now is 401.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6411 PWs) bands (ev): -69.4173 -69.4173 -69.3246 -69.3246 -39.0702 -39.0702 -38.8944 -38.8944 -37.8841 -37.8841 -37.7055 -37.7055 -37.6214 -37.6214 -37.4943 -37.4943 -15.2599 -15.2599 -15.0339 -15.0339 -7.6335 -7.6335 -6.7923 -6.7923 -6.7754 -6.7754 -6.7587 -6.7587 -6.6950 -6.6950 -6.6881 -6.6881 -2.1443 -2.1443 -1.6306 -1.6306 -0.4122 -0.4122 -0.3398 -0.3398 0.3181 0.3181 0.4286 0.4286 4.5423 4.5423 6.0225 6.0225 6.1665 6.1665 6.2460 6.2460 6.2971 6.2971 6.7278 6.7278 6.7431 6.7431 7.0366 7.0366 7.0544 7.0544 7.5232 7.5232 7.5905 7.5905 7.5936 7.5936 7.6546 7.6546 8.4721 8.4721 8.4750 8.4750 9.2051 9.2051 9.3314 9.3314 9.3724 9.3724 9.4220 9.4220 10.4207 10.4207 10.4252 10.4252 10.7017 10.7017 10.7089 10.7089 12.1309 12.1309 12.1544 12.1544 12.1810 12.1810 13.2091 13.2091 13.2178 13.2178 16.4983 16.4983 16.5597 16.5597 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 0.0005 0.0005 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 k = 0.0000 0.0000 0.2408 ( 6423 PWs) bands (ev): -69.4085 -69.4085 -69.3335 -69.3335 -39.0454 -39.0454 -38.9041 -38.9041 -37.8563 -37.8563 -37.6975 -37.6975 -37.6295 -37.6295 -37.5402 -37.5402 -15.2316 -15.2316 -15.0482 -15.0482 -7.5966 -7.5966 -6.9106 -6.9106 -6.7711 -6.7711 -6.7574 -6.7574 -6.6911 -6.6911 -6.6860 -6.6860 -2.0951 -2.0951 -1.6993 -1.6993 -0.3958 -0.3958 -0.2077 -0.2077 0.1853 0.1853 0.3430 0.3430 4.8857 4.8857 5.6532 5.6532 6.2093 6.2093 6.3131 6.3131 6.6827 6.6827 6.7594 6.7594 6.7962 6.7962 6.9213 6.9213 6.9946 6.9946 7.4013 7.4013 7.4522 7.4522 7.9858 7.9858 8.0112 8.0112 8.2014 8.2014 8.5579 8.5579 9.2285 9.2285 9.2791 9.2791 9.3235 9.3235 9.3379 9.3379 10.4652 10.4652 10.4811 10.4811 10.6901 10.6901 10.6929 10.6929 11.7539 11.7539 12.3888 12.3888 12.4008 12.4008 13.0631 13.0631 13.0699 13.0699 15.7668 15.7668 15.7720 15.7720 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 0.9999 0.9999 0.9998 0.9998 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 k = 0.0000 0.0000 0.4817 ( 6436 PWs) bands (ev): -69.3854 -69.3854 -69.3568 -69.3568 -38.9892 -38.9892 -38.9357 -38.9357 -37.7736 -37.7736 -37.6766 -37.6766 -37.6524 -37.6524 -37.6506 -37.6506 -15.1636 -15.1636 -15.0933 -15.0933 -7.4660 -7.4660 -7.2161 -7.2161 -6.7264 -6.7264 -6.7191 -6.7191 -6.6952 -6.6952 -6.6914 -6.6914 -1.9913 -1.9913 -1.8493 -1.8493 -0.3048 -0.3048 -0.0884 -0.0884 0.0278 0.0278 0.1927 0.1927 5.5706 5.5706 5.6880 5.6880 6.4648 6.4648 6.5056 6.5056 6.7349 6.7349 6.7889 6.7889 6.8503 6.8503 6.9297 6.9297 6.9426 6.9426 6.9813 6.9813 7.0299 7.0299 7.2365 7.2365 8.7190 8.7190 8.7380 8.7380 8.7825 8.7825 9.0730 9.0730 9.1860 9.1860 9.2231 9.2231 9.9086 9.9086 10.5418 10.5418 10.5610 10.5610 10.6370 10.6370 10.6445 10.6445 10.8779 10.8779 12.6535 12.6535 12.6537 12.6537 12.7932 12.7932 12.7961 12.7961 15.6012 15.6012 15.6031 15.6031 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 0.9838 0.9838 0.9368 0.9368 0.0526 0.0526 0.0309 0.0309 0.0000 0.0000 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 0.2309-0.0000 ( 6438 PWs) bands (ev): -69.4173 -69.4173 -69.3246 -69.3246 -39.0702 -39.0702 -38.8945 -38.8945 -37.8841 -37.8841 -37.7055 -37.7055 -37.6214 -37.6214 -37.4943 -37.4943 -15.2368 -15.2368 -15.0494 -15.0494 -7.6840 -7.6840 -6.9026 -6.9026 -6.8354 -6.8354 -6.7944 -6.7944 -6.6631 -6.6631 -6.5840 -6.5840 -2.0296 -2.0296 -1.6140 -1.6140 -0.2616 -0.2616 -0.1868 -0.1868 0.3621 0.3621 0.4161 0.4161 4.7382 4.7382 5.7008 5.7008 5.8065 5.8065 6.1758 6.1758 6.5884 6.5884 6.7563 6.7563 6.8431 6.8431 7.0061 7.0061 7.1132 7.1132 7.2677 7.2677 7.3818 7.3818 7.5650 7.5650 7.7146 7.7146 8.2880 8.2880 8.4401 8.4401 9.0391 9.0391 9.1712 9.1712 9.2190 9.2190 9.3146 9.3146 10.4222 10.4222 10.4291 10.4291 10.6705 10.6705 10.8397 10.8397 12.1116 12.1116 12.2294 12.2294 12.2853 12.2853 12.9465 12.9465 13.2042 13.2042 16.5784 16.5784 16.7663 16.7666 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 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2408 ( 6431 PWs) bands (ev): -69.4085 -69.4085 -69.3335 -69.3335 -39.0454 -39.0454 -38.9041 -38.9041 -37.8563 -37.8563 -37.6975 -37.6975 -37.6295 -37.6295 -37.5402 -37.5402 -15.2120 -15.2120 -15.0599 -15.0599 -7.6261 -7.6261 -6.9726 -6.9726 -6.8205 -6.8205 -6.8064 -6.8064 -6.6683 -6.6683 -6.6516 -6.6516 -1.9856 -1.9856 -1.6639 -1.6639 -0.2270 -0.2270 -0.1038 -0.1038 0.2397 0.2397 0.3738 0.3738 5.0234 5.0234 5.5265 5.5265 6.1725 6.1725 6.2796 6.2796 6.6508 6.6508 6.7001 6.7001 6.7554 6.7554 6.8468 6.8468 6.9146 6.9146 7.2081 7.2081 7.4343 7.4343 7.9234 7.9234 7.9629 7.9629 8.2475 8.2475 8.3494 8.3494 8.8227 8.8227 9.1205 9.1205 9.2340 9.2340 9.5060 9.5060 10.4558 10.4558 10.4892 10.4892 10.6595 10.6595 10.8168 10.8168 11.7499 11.7499 12.3517 12.3517 12.4289 12.4289 12.8770 12.8770 13.0442 13.0442 16.0978 16.0978 16.1116 16.1116 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 0.9997 0.9997 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4817 ( 6425 PWs) bands (ev): -69.3854 -69.3854 -69.3568 -69.3568 -38.9892 -38.9892 -38.9357 -38.9357 -37.7736 -37.7736 -37.6766 -37.6766 -37.6524 -37.6524 -37.6506 -37.6506 -15.1534 -15.1534 -15.0951 -15.0951 -7.4611 -7.4611 -7.2115 -7.2115 -6.8094 -6.8094 -6.7483 -6.7483 -6.7454 -6.7454 -6.6935 -6.6935 -1.8947 -1.8947 -1.7783 -1.7783 -0.1537 -0.1537 0.0195 0.0195 0.0963 0.0963 0.2516 0.2516 5.6498 5.6498 5.7689 5.7689 6.4314 6.4314 6.4964 6.4964 6.5396 6.5396 6.6003 6.6003 6.7763 6.7763 6.8240 6.8240 6.8524 6.8524 6.9327 6.9327 6.9745 6.9745 7.3931 7.3931 8.5046 8.5046 8.5505 8.5505 8.6809 8.6809 8.8757 8.8757 8.9288 8.9288 9.1508 9.1508 10.0289 10.0289 10.5111 10.5111 10.5881 10.5881 10.6047 10.6047 10.7287 10.7287 10.9243 10.9243 12.5331 12.5331 12.6637 12.6637 12.7117 12.7117 12.7840 12.7840 15.9735 15.9735 16.0256 16.0256 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 0.9983 0.9983 0.6685 0.6685 0.3734 0.3734 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6440 PWs) bands (ev): -69.4173 -69.4173 -69.3246 -69.3246 -39.0702 -39.0702 -38.8945 -38.8945 -37.8841 -37.8841 -37.7055 -37.7055 -37.6214 -37.6214 -37.4943 -37.4943 -15.1858 -15.1858 -15.0881 -15.0881 -7.7726 -7.7726 -6.9742 -6.9742 -6.8918 -6.8918 -6.8593 -6.8593 -6.6423 -6.6423 -6.5128 -6.5128 -1.8165 -1.8165 -1.6258 -1.6258 -0.0424 -0.0424 0.2260 0.2260 0.2839 0.2839 0.4619 0.4619 5.0116 5.0116 5.4439 5.4439 5.5448 5.5448 6.0584 6.0584 6.4358 6.4358 6.5826 6.5826 6.8195 6.8195 6.9155 6.9155 7.0461 7.0461 7.2421 7.2421 7.4540 7.4540 7.4930 7.4930 7.6373 7.6373 8.0168 8.0168 8.3292 8.3292 8.8801 8.8801 8.9731 8.9731 9.0853 9.0853 9.1508 9.1508 10.4231 10.4231 10.4327 10.4327 10.6451 10.6451 10.9749 10.9749 12.0755 12.0755 12.3384 12.3384 12.4403 12.4403 12.5567 12.5567 13.2021 13.2021 16.5791 16.5791 17.1991 17.1995 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 0.0297 0.0297 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2408 ( 6436 PWs) bands (ev): -69.4085 -69.4085 -69.3335 -69.3335 -39.0455 -39.0455 -38.9041 -38.9041 -37.8563 -37.8563 -37.6975 -37.6975 -37.6295 -37.6295 -37.5402 -37.5402 -15.1692 -15.1692 -15.0898 -15.0898 -7.6816 -7.6816 -7.0341 -7.0341 -6.9018 -6.9018 -6.8578 -6.8578 -6.6556 -6.6556 -6.6231 -6.6231 -1.7897 -1.7897 -1.6373 -1.6373 -0.0045 -0.0045 0.2209 0.2209 0.2578 0.2578 0.4391 0.4391 5.1909 5.1909 5.5793 5.5793 5.8726 5.8726 6.1497 6.1497 6.3929 6.3929 6.5622 6.5622 6.6507 6.6507 6.6941 6.6941 6.8056 6.8056 7.3225 7.3225 7.4003 7.4003 7.7173 7.7173 7.8216 7.8216 8.2587 8.2587 8.2982 8.2982 8.3876 8.3876 8.8570 8.8570 9.0888 9.0888 9.6170 9.6170 10.4440 10.4440 10.5135 10.5135 10.6249 10.6249 10.9349 10.9349 11.7385 11.7385 12.2967 12.2967 12.4856 12.4856 12.6345 12.6345 13.0258 13.0258 16.6212 16.6212 16.8683 16.8683 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 0.9980 0.9980 0.1192 0.1192 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.4817 ( 6448 PWs) bands (ev): -69.3855 -69.3855 -69.3568 -69.3568 -38.9892 -38.9892 -38.9357 -38.9357 -37.7736 -37.7736 -37.6766 -37.6766 -37.6524 -37.6524 -37.6506 -37.6506 -15.1326 -15.1326 -15.1022 -15.1022 -7.4481 -7.4481 -7.1960 -7.1960 -6.9436 -6.9436 -6.8430 -6.8430 -6.7793 -6.7793 -6.7014 -6.7014 -1.7367 -1.7367 -1.6790 -1.6790 0.0617 0.0617 0.1463 0.1463 0.3025 0.3025 0.3876 0.3876 5.6195 5.6195 6.0239 6.0239 6.1108 6.1108 6.2594 6.2594 6.4230 6.4230 6.4646 6.4646 6.6458 6.6458 6.7116 6.7116 6.7886 6.7886 6.9040 6.9040 6.9794 6.9794 7.5046 7.5046 8.1048 8.1048 8.3118 8.3118 8.4395 8.4395 8.5227 8.5227 8.7580 8.7580 9.0715 9.0715 10.1886 10.1886 10.4562 10.4562 10.5753 10.5753 10.6457 10.6457 10.8046 10.8046 10.9978 10.9978 12.3109 12.3109 12.5899 12.5899 12.6721 12.6721 12.7751 12.7751 16.7726 16.7726 16.8157 16.8157 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 0.8378 0.8378 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 6451 PWs) bands (ev): -69.4173 -69.4173 -69.3246 -69.3246 -39.0702 -39.0702 -38.8945 -38.8945 -37.8841 -37.8841 -37.7055 -37.7055 -37.6214 -37.6214 -37.4943 -37.4943 -15.1984 -15.1984 -15.0778 -15.0778 -7.7519 -7.7519 -6.9967 -6.9967 -6.9195 -6.9195 -6.7510 -6.7510 -6.6708 -6.6708 -6.5269 -6.5269 -1.8670 -1.8670 -1.6105 -1.6105 -0.0877 -0.0877 0.1090 0.1090 0.3377 0.3377 0.4426 0.4426 5.0397 5.0397 5.4561 5.4561 5.4952 5.4952 6.0096 6.0096 6.5485 6.5485 6.8174 6.8174 6.8380 6.8380 6.9511 6.9511 7.0183 7.0183 7.1750 7.1750 7.4126 7.4126 7.4188 7.4188 7.8803 7.8803 7.9586 7.9586 8.2928 8.2928 8.9463 8.9463 8.9844 8.9844 9.0753 9.0753 9.1497 9.1497 10.4233 10.4233 10.4325 10.4325 10.6868 10.6868 10.9146 10.9146 12.0812 12.0812 12.3249 12.3249 12.4025 12.4025 12.7256 12.7256 13.1069 13.1069 16.5838 16.5838 17.1721 17.1721 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2408 ( 6439 PWs) bands (ev): -69.4085 -69.4085 -69.3335 -69.3335 -39.0455 -39.0455 -38.9041 -38.9041 -37.8563 -37.8563 -37.6975 -37.6975 -37.6295 -37.6295 -37.5402 -37.5402 -15.1796 -15.1796 -15.0818 -15.0818 -7.6643 -7.6643 -7.0427 -7.0427 -6.9441 -6.9441 -6.7529 -6.7529 -6.6767 -6.6767 -6.6337 -6.6337 -1.8333 -1.8333 -1.6321 -1.6321 -0.0355 -0.0355 0.1233 0.1233 0.2785 0.2785 0.4111 0.4111 5.2509 5.2509 5.4488 5.4488 5.9469 5.9469 6.1271 6.1271 6.5071 6.5071 6.5822 6.5822 6.7788 6.7788 6.8158 6.8158 6.8846 6.8846 6.9513 6.9513 7.6013 7.6013 7.7625 7.7625 7.8620 7.8620 8.0024 8.0024 8.4059 8.4059 8.5450 8.5450 8.9066 8.9066 9.0304 9.0304 9.6291 9.6291 10.4512 10.4512 10.4964 10.4964 10.6693 10.6693 10.8800 10.8800 11.7403 11.7403 12.3248 12.3248 12.4084 12.4084 12.7670 12.7670 12.9830 12.9830 16.4803 16.4803 16.7021 16.7021 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 0.9994 0.9994 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.4817 ( 6433 PWs) bands (ev): -69.3854 -69.3854 -69.3568 -69.3568 -38.9892 -38.9892 -38.9357 -38.9357 -37.7736 -37.7736 -37.6766 -37.6766 -37.6524 -37.6524 -37.6506 -37.6506 -15.1375 -15.1375 -15.0999 -15.0999 -7.4402 -7.4402 -7.1957 -7.1957 -6.9605 -6.9605 -6.8536 -6.8536 -6.7225 -6.7225 -6.6933 -6.6933 -1.7670 -1.7670 -1.6920 -1.6920 0.0373 0.0373 0.1472 0.1472 0.2261 0.2261 0.3374 0.3374 5.7639 5.7639 5.8451 5.8451 6.2234 6.2234 6.2592 6.2592 6.4800 6.4800 6.5055 6.5055 6.6664 6.6664 6.7094 6.7094 6.7753 6.7753 6.8515 6.8515 7.0706 7.0706 7.4659 7.4659 8.1996 8.1996 8.3014 8.3014 8.5584 8.5584 8.6627 8.6627 8.7272 8.7272 8.9804 8.9804 10.1848 10.1848 10.4871 10.4871 10.5758 10.5758 10.6187 10.6187 10.7727 10.7727 10.9804 10.9804 12.4093 12.4093 12.5946 12.5946 12.6651 12.6651 12.7563 12.7563 16.5520 16.5520 16.6547 16.6547 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 0.9997 0.9997 0.8334 0.8334 0.1755 0.1755 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 6441 PWs) bands (ev): -69.4173 -69.4173 -69.3246 -69.3246 -39.0702 -39.0702 -38.8945 -38.8945 -37.8841 -37.8841 -37.7055 -37.7055 -37.6214 -37.6214 -37.4944 -37.4944 -15.1574 -15.1574 -15.1125 -15.1125 -7.7945 -7.7945 -7.0110 -7.0110 -6.9946 -6.9946 -6.7457 -6.7457 -6.6590 -6.6590 -6.5042 -6.5042 -1.7285 -1.7285 -1.6485 -1.6485 0.0856 0.0856 0.2457 0.2457 0.3660 0.3660 0.4157 0.4157 5.1840 5.1840 5.3211 5.3211 5.5317 5.5317 5.7177 5.7177 6.4371 6.4371 6.6452 6.6452 6.8759 6.8759 6.8905 6.8905 7.1813 7.1813 7.1972 7.1972 7.4231 7.4231 7.5325 7.5325 7.5780 7.5780 7.9927 7.9927 8.1430 8.1430 8.7373 8.7373 8.9715 8.9715 9.0114 9.0114 9.1051 9.1051 10.4236 10.4236 10.4340 10.4340 10.7234 10.7234 10.9169 10.9169 12.0589 12.0589 12.3905 12.3905 12.4535 12.4535 12.6337 12.6337 13.0206 13.0206 16.5863 16.5863 17.5273 17.5274 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2408 ( 6445 PWs) bands (ev): -69.4085 -69.4085 -69.3335 -69.3335 -39.0455 -39.0455 -38.9041 -38.9041 -37.8563 -37.8563 -37.6975 -37.6975 -37.6295 -37.6295 -37.5402 -37.5402 -15.1457 -15.1457 -15.1093 -15.1093 -7.6868 -7.6868 -7.0526 -7.0526 -7.0379 -7.0379 -6.7417 -6.7417 -6.6645 -6.6645 -6.6321 -6.6321 -1.7094 -1.7094 -1.6440 -1.6440 0.1169 0.1169 0.2481 0.2481 0.3453 0.3453 0.3862 0.3862 5.3540 5.3540 5.6450 5.6450 5.7075 5.7075 5.8960 5.8960 6.3571 6.3571 6.4836 6.4836 6.7366 6.7366 6.8008 6.8008 6.8180 6.8180 7.2915 7.2915 7.3177 7.3177 7.6616 7.6616 7.8100 7.8100 7.9108 7.9108 8.4340 8.4340 8.4704 8.4704 8.8288 8.8288 8.8447 8.8447 9.6891 9.6891 10.4518 10.4518 10.4978 10.4978 10.6961 10.6961 10.8794 10.8794 11.7314 11.7314 12.3001 12.3001 12.3788 12.3788 12.7488 12.7488 12.9467 12.9467 16.7132 16.7132 17.4427 17.4427 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 0.9994 0.9994 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.4817 ( 6452 PWs) bands (ev): -69.3855 -69.3855 -69.3568 -69.3568 -38.9892 -38.9892 -38.9357 -38.9357 -37.7736 -37.7736 -37.6766 -37.6766 -37.6524 -37.6524 -37.6506 -37.6506 -15.1223 -15.1223 -15.1083 -15.1083 -7.4064 -7.4064 -7.1616 -7.1616 -7.0861 -7.0861 -6.9352 -6.9352 -6.7138 -6.7138 -6.6809 -6.6809 -1.6794 -1.6794 -1.6481 -1.6481 0.1574 0.1574 0.2161 0.2161 0.3469 0.3469 0.3704 0.3704 5.7240 5.7240 6.0324 6.0324 6.1002 6.1002 6.1740 6.1740 6.2920 6.2920 6.4030 6.4030 6.6194 6.6194 6.6960 6.6960 6.7762 6.7762 6.9065 6.9065 6.9914 6.9914 7.4827 7.4827 8.0949 8.0949 8.2585 8.2585 8.3294 8.3294 8.5398 8.5398 8.6266 8.6266 8.8655 8.8655 10.2826 10.2826 10.4719 10.4719 10.5647 10.5647 10.6545 10.6545 10.7654 10.7654 11.0108 11.0108 12.3449 12.3449 12.5454 12.5454 12.6395 12.6395 12.7310 12.7310 16.9603 16.9603 17.3349 17.3349 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 0.9999 0.9999 0.9189 0.9189 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2408 ( 6431 PWs) bands (ev): -69.4085 -69.4085 -69.3335 -69.3335 -39.0454 -39.0454 -38.9041 -38.9041 -37.8563 -37.8563 -37.6975 -37.6975 -37.6295 -37.6295 -37.5402 -37.5402 -15.2120 -15.2120 -15.0599 -15.0599 -7.6261 -7.6261 -6.9726 -6.9726 -6.8205 -6.8205 -6.8064 -6.8064 -6.6683 -6.6683 -6.6516 -6.6516 -1.9856 -1.9856 -1.6639 -1.6639 -0.2270 -0.2270 -0.1038 -0.1038 0.2397 0.2397 0.3738 0.3738 5.0234 5.0234 5.5265 5.5265 6.1725 6.1725 6.2796 6.2796 6.6508 6.6508 6.7001 6.7001 6.7554 6.7554 6.8468 6.8468 6.9146 6.9146 7.2081 7.2081 7.4343 7.4343 7.9234 7.9234 7.9629 7.9629 8.2475 8.2475 8.3494 8.3494 8.8227 8.8227 9.1205 9.1205 9.2340 9.2340 9.5060 9.5060 10.4558 10.4558 10.4892 10.4892 10.6595 10.6595 10.8168 10.8168 11.7499 11.7499 12.3517 12.3517 12.4289 12.4289 12.8770 12.8770 13.0442 13.0442 16.0978 16.0978 16.1116 16.1116 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 0.9997 0.9997 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4817 ( 6425 PWs) bands (ev): -69.3854 -69.3854 -69.3568 -69.3568 -38.9892 -38.9892 -38.9357 -38.9357 -37.7736 -37.7736 -37.6766 -37.6766 -37.6524 -37.6524 -37.6506 -37.6506 -15.1534 -15.1534 -15.0951 -15.0951 -7.4611 -7.4611 -7.2115 -7.2115 -6.8094 -6.8094 -6.7483 -6.7483 -6.7454 -6.7454 -6.6935 -6.6935 -1.8947 -1.8947 -1.7783 -1.7783 -0.1537 -0.1537 0.0195 0.0195 0.0963 0.0963 0.2516 0.2516 5.6498 5.6498 5.7689 5.7689 6.4314 6.4314 6.4964 6.4964 6.5396 6.5396 6.6003 6.6003 6.7763 6.7763 6.8240 6.8240 6.8524 6.8524 6.9327 6.9327 6.9745 6.9745 7.3931 7.3931 8.5046 8.5046 8.5505 8.5505 8.6809 8.6809 8.8757 8.8757 8.9288 8.9288 9.1508 9.1508 10.0289 10.0289 10.5111 10.5111 10.5881 10.5881 10.6047 10.6047 10.7287 10.7287 10.9243 10.9243 12.5331 12.5331 12.6637 12.6637 12.7117 12.7117 12.7840 12.7840 15.9735 15.9735 16.0256 16.0256 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 0.9983 0.9983 0.6685 0.6685 0.3734 0.3734 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2408 ( 6436 PWs) bands (ev): -69.4085 -69.4085 -69.3335 -69.3335 -39.0455 -39.0455 -38.9041 -38.9041 -37.8563 -37.8563 -37.6975 -37.6975 -37.6295 -37.6295 -37.5402 -37.5402 -15.1692 -15.1692 -15.0898 -15.0898 -7.6816 -7.6816 -7.0341 -7.0341 -6.9018 -6.9018 -6.8578 -6.8578 -6.6556 -6.6556 -6.6231 -6.6231 -1.7897 -1.7897 -1.6373 -1.6373 -0.0045 -0.0045 0.2209 0.2209 0.2578 0.2578 0.4391 0.4391 5.1909 5.1909 5.5793 5.5793 5.8726 5.8726 6.1497 6.1497 6.3929 6.3929 6.5622 6.5622 6.6507 6.6507 6.6941 6.6941 6.8056 6.8056 7.3225 7.3225 7.4003 7.4003 7.7173 7.7173 7.8216 7.8216 8.2587 8.2587 8.2982 8.2982 8.3876 8.3876 8.8570 8.8570 9.0888 9.0888 9.6170 9.6170 10.4440 10.4440 10.5135 10.5135 10.6249 10.6249 10.9349 10.9349 11.7385 11.7385 12.2967 12.2967 12.4856 12.4856 12.6345 12.6345 13.0258 13.0258 16.6212 16.6212 16.8683 16.8683 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 0.9980 0.9980 0.1192 0.1192 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4817 ( 6448 PWs) bands (ev): -69.3855 -69.3855 -69.3568 -69.3568 -38.9892 -38.9892 -38.9357 -38.9357 -37.7736 -37.7736 -37.6766 -37.6766 -37.6524 -37.6524 -37.6506 -37.6506 -15.1326 -15.1326 -15.1022 -15.1022 -7.4481 -7.4481 -7.1960 -7.1960 -6.9436 -6.9436 -6.8430 -6.8430 -6.7793 -6.7793 -6.7014 -6.7014 -1.7367 -1.7367 -1.6790 -1.6790 0.0617 0.0617 0.1463 0.1463 0.3025 0.3025 0.3876 0.3876 5.6195 5.6195 6.0239 6.0239 6.1108 6.1108 6.2594 6.2594 6.4230 6.4230 6.4646 6.4646 6.6458 6.6458 6.7116 6.7116 6.7886 6.7886 6.9040 6.9040 6.9794 6.9794 7.5046 7.5046 8.1048 8.1048 8.3118 8.3118 8.4395 8.4395 8.5227 8.5227 8.7580 8.7580 9.0715 9.0715 10.1886 10.1886 10.4562 10.4562 10.5753 10.5753 10.6457 10.6457 10.8046 10.8046 10.9978 10.9978 12.3109 12.3109 12.5899 12.5899 12.6721 12.6721 12.7751 12.7751 16.7726 16.7726 16.8157 16.8157 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 0.8378 0.8378 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 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 10.5977 ev ! total energy = -741.04670815 Ry Harris-Foulkes estimate = -741.04670815 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -405.93967603 Ry hartree contribution = 251.17362409 Ry xc contribution = -134.76415564 Ry ewald contribution = -451.51576050 Ry smearing contrib. (-TS) = -0.00074006 Ry convergence has been achieved in 18 iterations Writing output data file BaMnO3.save init_run : 11.66s CPU 24.47s WALL ( 1 calls) electrons : 334.97s CPU 343.05s WALL ( 1 calls) Called by init_run: wfcinit : 4.69s CPU 5.40s WALL ( 1 calls) potinit : 0.84s CPU 2.97s WALL ( 1 calls) Called by electrons: c_bands : 266.06s CPU 270.38s WALL ( 18 calls) sum_band : 47.56s CPU 48.89s WALL ( 18 calls) v_of_rho : 0.90s CPU 2.33s WALL ( 19 calls) v_h : 0.06s CPU 0.08s WALL ( 19 calls) v_xc : 0.83s CPU 1.58s WALL ( 19 calls) newd : 20.32s CPU 20.83s WALL ( 19 calls) mix_rho : 0.86s CPU 1.69s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.47s WALL ( 703 calls) cegterg : 258.96s CPU 263.04s WALL ( 342 calls) Called by sum_band: sum_band:bec : 3.67s CPU 3.70s WALL ( 342 calls) addusdens : 10.12s CPU 10.22s WALL ( 18 calls) Called by *egterg: h_psi : 108.57s CPU 110.19s WALL ( 1415 calls) s_psi : 15.17s CPU 15.38s WALL ( 1415 calls) g_psi : 0.19s CPU 0.21s WALL ( 1054 calls) cdiaghg : 92.14s CPU 92.27s WALL ( 1396 calls) cegterg:over : 19.33s CPU 19.22s WALL ( 1054 calls) cegterg:upda : 5.28s CPU 5.41s WALL ( 1054 calls) cegterg:last : 3.00s CPU 3.05s WALL ( 342 calls) Called by h_psi: h_psi:vloc : 78.12s CPU 79.14s WALL ( 1415 calls) h_psi:vnl : 30.24s CPU 30.75s WALL ( 1415 calls) add_vuspsi : 12.11s CPU 12.66s WALL ( 1415 calls) General routines calbec : 25.56s CPU 25.54s WALL ( 1757 calls) fft : 2.44s CPU 4.30s WALL ( 573 calls) ffts : 0.15s CPU 0.26s WALL ( 148 calls) fftw : 83.53s CPU 84.24s WALL ( 409780 calls) interpolate : 0.57s CPU 0.78s WALL ( 148 calls) Parallel routines fft_scatter : 54.68s CPU 55.01s WALL ( 410501 calls) PWSCF : 5m58.33s CPU 6m57.80s WALL This run was terminated on: 8:17:34 25Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=