Program PWSCF v.5.1.1 starts on 2Dec2015 at 0:12:10 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 52 30 8 1808 795 120 Max 53 31 9 1815 811 123 Sum 2539 1483 421 86997 38529 5841 bravais-lattice index = 14 lattice parameter (alat) = 10.6675 a.u. unit-cell volume = 884.9759 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.667503 celldm(2)= 1.000000 celldm(3)= 0.841807 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 0.841807 ) 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 1.187921 ) 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 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 PseudoPot. # 3 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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) O 6.00 15.99940 O( 1.00) Co 9.00 58.93320 Co( 1.00) 12 Sym. Ops. (no inversion) found 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 15 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 0.2375842), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4751684), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2375842), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4751684), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2375842), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4751684), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2375842), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4751684), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2375842), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4751684), wk = 0.0960000 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 = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 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 Dense grid: 86997 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 38529 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 204, 88) NL pseudopotentials 0.35 Mb ( 102, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1810) G-vector shells 0.01 Mb ( 850) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 204, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.60 Mb ( 222, 2, 88) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.96535, renormalised to 74.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 44.3 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 58.7 secs total energy = -471.35676876 Ry Harris-Foulkes estimate = -473.08986775 Ry estimated scf accuracy < 3.88080606 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-03, avg # of iterations = 3.0 total cpu time spent up to now is 68.6 secs total energy = -471.70599916 Ry Harris-Foulkes estimate = -473.75044594 Ry estimated scf accuracy < 10.25216989 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 76.0 secs total energy = -472.71357268 Ry Harris-Foulkes estimate = -472.75961459 Ry estimated scf accuracy < 0.28116234 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 6.9 total cpu time spent up to now is 90.8 secs total energy = -472.75221710 Ry Harris-Foulkes estimate = -472.77421399 Ry estimated scf accuracy < 0.27085670 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 98.5 secs total energy = -472.76248619 Ry Harris-Foulkes estimate = -472.76912308 Ry estimated scf accuracy < 0.09737629 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 4.6 total cpu time spent up to now is 107.8 secs total energy = -472.76701829 Ry Harris-Foulkes estimate = -472.76641525 Ry estimated scf accuracy < 0.00809814 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.09E-05, avg # of iterations = 12.1 total cpu time spent up to now is 126.4 secs total energy = -472.76803694 Ry Harris-Foulkes estimate = -472.76863075 Ry estimated scf accuracy < 0.00353381 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.78E-06, avg # of iterations = 5.5 total cpu time spent up to now is 136.1 secs total energy = -472.76803035 Ry Harris-Foulkes estimate = -472.76827375 Ry estimated scf accuracy < 0.00091981 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 4.3 total cpu time spent up to now is 147.4 secs total energy = -472.76827674 Ry Harris-Foulkes estimate = -472.76839367 Ry estimated scf accuracy < 0.00044544 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 156.3 secs total energy = -472.76832208 Ry Harris-Foulkes estimate = -472.76832902 Ry estimated scf accuracy < 0.00002607 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 4.2 total cpu time spent up to now is 171.2 secs total energy = -472.76834826 Ry Harris-Foulkes estimate = -472.76836046 Ry estimated scf accuracy < 0.00007259 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 1.0 total cpu time spent up to now is 180.4 secs total energy = -472.76833581 Ry Harris-Foulkes estimate = -472.76834959 Ry estimated scf accuracy < 0.00004098 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 190.9 secs total energy = -472.76834266 Ry Harris-Foulkes estimate = -472.76834371 Ry estimated scf accuracy < 0.00000533 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 198.1 secs total energy = -472.76834348 Ry Harris-Foulkes estimate = -472.76834340 Ry estimated scf accuracy < 0.00000085 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 211.4 secs total energy = -472.76834327 Ry Harris-Foulkes estimate = -472.76834385 Ry estimated scf accuracy < 0.00000135 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.5 total cpu time spent up to now is 220.6 secs total energy = -472.76834342 Ry Harris-Foulkes estimate = -472.76834343 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 4.3 total cpu time spent up to now is 235.4 secs total energy = -472.76834349 Ry Harris-Foulkes estimate = -472.76834349 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 244.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4861 PWs) bands (ev): -16.4610 -16.4610 -16.2560 -16.2560 -9.2704 -9.2704 -8.0340 -8.0340 -7.9668 -7.9668 -7.9533 -7.9533 -7.6533 -7.6533 -7.6448 -7.6448 -3.3349 -3.3349 -2.8213 -2.8213 -1.5803 -1.5803 -1.4942 -1.4942 -0.8452 -0.8452 -0.7567 -0.7567 3.0199 3.0199 4.1886 4.1886 4.5652 4.5652 4.6961 4.6961 4.8607 4.8607 4.8974 4.8974 4.9197 4.9197 5.8103 5.8103 5.8370 5.8370 6.1611 6.1611 6.1718 6.1718 6.6155 6.6155 6.6798 6.6798 7.5249 7.5249 7.7873 7.7873 8.0512 8.0512 8.0734 8.0734 8.2009 8.2009 8.3585 8.3585 8.4345 8.4345 8.7335 8.7335 9.5455 9.5455 9.6794 9.6794 9.6851 9.6851 11.1053 11.1053 11.1423 11.1423 12.0412 12.0412 12.0737 12.0737 15.1218 15.1220 15.1718 15.1719 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 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 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 0.2376 ( 4801 PWs) bands (ev): -16.4378 -16.4378 -16.2703 -16.2703 -9.1902 -9.1902 -8.1925 -8.1925 -7.9558 -7.9558 -7.9445 -7.9444 -7.6463 -7.6463 -7.6389 -7.6388 -3.2939 -3.2939 -2.8921 -2.8921 -1.5452 -1.5452 -1.4106 -1.4106 -0.9575 -0.9575 -0.8683 -0.8683 3.3117 3.3117 4.2261 4.2261 4.6082 4.6082 4.7245 4.7272 4.9411 4.9411 4.9433 4.9446 4.9586 4.9586 5.4179 5.4179 5.4702 5.4755 6.1909 6.1909 6.2614 6.2638 6.8537 6.8579 6.8643 6.8643 7.0777 7.0777 7.8653 7.8653 8.2917 8.2917 8.3347 8.3418 8.3501 8.3501 8.4394 8.4394 8.4844 8.4892 8.6403 8.6403 9.4557 9.4557 9.6035 9.6035 9.6076 9.6087 11.2934 11.2968 11.3147 11.3147 11.8540 11.8540 11.8799 11.8843 14.6050 14.6050 14.6297 14.6346 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 0.7535 0.7535 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 0.0000 0.4752 ( 4832 PWs) bands (ev): -16.3830 -16.3830 -16.3105 -16.3105 -8.9748 -8.9748 -8.5275 -8.5275 -7.9377 -7.9377 -7.9299 -7.9299 -7.6353 -7.6353 -7.6293 -7.6292 -3.1943 -3.1943 -3.0444 -3.0444 -1.4261 -1.4260 -1.2507 -1.2507 -1.1988 -1.1988 -1.0750 -1.0750 3.9473 3.9473 4.4839 4.4839 4.7971 4.7971 4.8268 4.8313 4.9666 4.9666 4.9896 4.9929 4.9929 4.9936 5.2398 5.2398 5.3481 5.3522 5.5659 5.5659 5.6755 5.6787 5.9523 5.9523 7.7177 7.7235 7.7260 7.7260 8.0626 8.0626 8.2754 8.2754 8.2754 8.2821 8.4184 8.4184 8.6820 8.6820 8.9586 8.9586 8.9604 8.9629 9.2488 9.2488 9.3706 9.3715 9.3715 9.3722 11.3983 11.3983 11.4021 11.4095 11.5646 11.5646 11.5739 11.5820 14.5056 14.5056 14.5215 14.5249 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 0.9994 0.9993 0.9993 0.9993 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 ( 4806 PWs) bands (ev): -16.4400 -16.4400 -16.2690 -16.2690 -9.3293 -9.3293 -8.0519 -8.0519 -7.9818 -7.9818 -7.9538 -7.9538 -7.6715 -7.6715 -7.6523 -7.6523 -3.2186 -3.2186 -2.8140 -2.8140 -1.4229 -1.4229 -1.3467 -1.3467 -0.8126 -0.8126 -0.7799 -0.7799 3.1865 3.1865 4.0079 4.0079 4.3092 4.3092 4.5418 4.5418 4.9240 4.9240 4.9662 4.9662 5.0858 5.0858 5.7761 5.7761 5.9398 5.9398 5.9984 5.9984 6.1083 6.1083 6.4164 6.4164 6.6359 6.6359 7.5076 7.5076 7.6416 7.6416 8.0542 8.0542 8.0654 8.0654 8.1576 8.1576 8.2080 8.2080 8.3153 8.3153 8.6554 8.6554 9.5124 9.5124 9.5492 9.5492 9.6847 9.6847 11.2027 11.2027 11.2610 11.2610 11.7781 11.7781 12.0440 12.0440 15.1303 15.1303 15.3160 15.3161 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 0.0453 0.0453 0.0032 0.0032 0.0000 0.0000 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 0.2376 ( 4823 PWs) bands (ev): -16.4201 -16.4201 -16.2798 -16.2798 -9.2367 -9.2366 -8.1891 -8.1884 -7.9780 -7.9778 -7.9675 -7.9673 -7.6787 -7.6780 -7.6493 -7.6493 -3.1859 -3.1843 -2.8688 -2.8673 -1.3952 -1.3938 -1.2839 -1.2815 -0.9490 -0.9488 -0.8085 -0.8074 3.4210 3.4214 4.1050 4.1051 4.5226 4.5236 4.6295 4.6331 4.9245 4.9292 4.9556 4.9561 5.0315 5.0352 5.3575 5.3614 5.3910 5.3990 6.0474 6.0476 6.2143 6.2161 6.7612 6.7624 6.8201 6.8218 7.1093 7.1094 7.7072 7.7073 7.9906 7.9912 8.2823 8.2856 8.3543 8.3561 8.4160 8.4175 8.5390 8.5408 8.5721 8.5749 9.4189 9.4221 9.4919 9.4935 9.6083 9.6084 11.2724 11.2758 11.3509 11.3522 11.6841 11.6868 11.8410 11.8440 14.8691 14.8699 14.9350 14.9381 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 0.9786 0.9730 0.1760 0.1600 0.0000 0.0000 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 0.4752 ( 4830 PWs) bands (ev): -16.3742 -16.3742 -16.3108 -16.3108 -8.9924 -8.9922 -8.5261 -8.5257 -7.9865 -7.9864 -7.9470 -7.9469 -7.6897 -7.6893 -7.6447 -7.6447 -3.1061 -3.1035 -2.9858 -2.9832 -1.3110 -1.3089 -1.1636 -1.1529 -1.1305 -1.1233 -0.9640 -0.9627 3.9884 3.9895 4.5539 4.5549 4.7384 4.7427 4.8030 4.8076 4.8929 4.8982 4.9445 4.9593 4.9887 4.9904 5.1217 5.1235 5.2264 5.2294 5.4475 5.4503 5.5861 5.5886 6.0351 6.0354 7.5556 7.5580 7.6844 7.6861 7.9020 7.9036 8.0958 8.0974 8.1776 8.1810 8.3325 8.3333 8.7313 8.7336 8.8618 8.8662 8.9478 8.9486 9.1985 9.2013 9.3171 9.3188 9.3693 9.3708 11.3091 11.3140 11.4120 11.4161 11.5022 11.5054 11.5661 11.5726 14.8413 14.8420 14.8732 14.8756 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 0.9994 0.9994 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 ( 4812 PWs) bands (ev): -16.3950 -16.3950 -16.3009 -16.3009 -9.4244 -9.4244 -8.0656 -8.0656 -8.0145 -8.0145 -7.9472 -7.9472 -7.7157 -7.7157 -7.6591 -7.6591 -3.0077 -3.0077 -2.8344 -2.8344 -1.2058 -1.2058 -0.9490 -0.9490 -0.8817 -0.8817 -0.7584 -0.7584 3.4678 3.4678 3.7458 3.7458 3.9543 3.9543 4.3653 4.3653 4.9621 4.9621 5.0502 5.0502 5.2870 5.2870 5.5816 5.5816 5.6984 5.6984 6.0275 6.0275 6.1083 6.1083 6.2401 6.2401 6.5207 6.5207 7.3056 7.3056 7.5247 7.5247 7.9018 7.9018 8.0634 8.0634 8.1020 8.1020 8.1705 8.1705 8.2683 8.2683 8.4551 8.4551 9.3331 9.3331 9.5115 9.5115 9.6773 9.6773 11.3443 11.3443 11.3862 11.3862 11.4407 11.4407 12.0322 12.0322 15.1058 15.1058 15.7997 15.7998 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 0.0481 0.0481 0.0000 0.0000 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 0.2376 ( 4809 PWs) bands (ev): -16.3828 -16.3828 -16.3037 -16.3037 -9.3132 -9.3129 -8.1746 -8.1735 -8.0175 -8.0167 -7.9974 -7.9969 -7.7418 -7.7395 -7.6607 -7.6606 -2.9979 -2.9901 -2.8566 -2.8488 -1.2017 -1.1957 -0.9710 -0.9552 -0.9160 -0.9112 -0.7529 -0.7477 3.6264 3.6290 4.0015 4.0022 4.1923 4.1952 4.4658 4.4667 4.8699 4.8747 4.9654 4.9665 5.1428 5.1498 5.2546 5.2568 5.2949 5.3011 5.9054 5.9059 6.1466 6.1476 6.5554 6.5558 6.7564 6.7581 7.1592 7.1595 7.5193 7.5206 7.6032 7.6040 8.2272 8.2283 8.3105 8.3114 8.3583 8.3586 8.4386 8.4386 8.6164 8.6201 9.2623 9.2685 9.4533 9.4536 9.5996 9.6005 11.2382 11.2454 11.4225 11.4242 11.4658 11.4692 11.8098 11.8133 15.2506 15.2514 15.6838 15.6858 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 0.7846 0.7809 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 k = 0.0000 0.4619 0.4752 ( 4815 PWs) bands (ev): -16.3581 -16.3581 -16.3130 -16.3130 -9.0223 -9.0219 -8.5197 -8.5190 -8.0690 -8.0680 -7.9685 -7.9684 -7.7806 -7.7792 -7.6646 -7.6646 -2.9650 -2.9541 -2.9021 -2.8912 -1.1690 -1.1550 -1.0831 -1.0650 -0.8593 -0.8586 -0.7848 -0.7814 4.0547 4.0601 4.5010 4.5095 4.6287 4.6379 4.7464 4.7529 4.7686 4.7749 4.8674 4.8826 4.9607 4.9814 4.9937 4.9987 5.0780 5.0812 5.3499 5.3549 5.4845 5.4863 6.1197 6.1205 7.2582 7.2595 7.5897 7.5907 7.7093 7.7132 7.7916 7.7916 8.0405 8.0437 8.2327 8.2332 8.6729 8.6808 8.8432 8.8589 8.9399 8.9449 9.0702 9.0849 9.3259 9.3404 9.3618 9.3772 11.1326 11.1380 11.4037 11.4161 11.4191 11.4332 11.5594 11.5669 15.4814 15.4826 15.6532 15.6539 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 0.9999 0.9997 0.9990 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 ( 4808 PWs) bands (ev): -16.4058 -16.4058 -16.2926 -16.2926 -9.4068 -9.4058 -8.0895 -8.0854 -7.9716 -7.9713 -7.9594 -7.9572 -7.7265 -7.7227 -7.6436 -7.6423 -3.0592 -3.0578 -2.8193 -2.8165 -1.2562 -1.2538 -1.0559 -1.0527 -0.8362 -0.8362 -0.7682 -0.7665 3.4230 3.4237 3.7866 3.7866 4.0379 4.0428 4.3345 4.3428 4.9538 4.9599 5.0216 5.0284 5.2620 5.2663 5.7711 5.7722 5.8344 5.8368 5.8657 5.8766 6.0363 6.0372 6.2579 6.2593 6.6305 6.6345 7.2963 7.2979 7.5748 7.5750 7.9967 7.9986 8.0604 8.0621 8.1091 8.1113 8.1295 8.1335 8.1912 8.1913 8.4967 8.4968 9.4032 9.4047 9.5147 9.5150 9.6342 9.6366 11.3224 11.3224 11.3994 11.3995 11.5512 11.5522 11.9385 11.9402 15.0911 15.0913 15.6811 15.6813 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 0.9931 0.9924 0.0384 0.0377 0.0000 0.0000 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 0.2376 ( 4803 PWs) bands (ev): -16.3916 -16.3916 -16.2974 -16.2974 -9.2982 -9.2970 -8.1806 -8.1770 -8.0406 -8.0389 -7.9610 -7.9563 -7.7513 -7.7474 -7.6409 -7.6383 -3.0396 -3.0349 -2.8487 -2.8437 -1.2350 -1.2286 -1.0370 -1.0270 -0.9298 -0.9228 -0.7663 -0.7619 3.5966 3.5978 3.9925 3.9932 4.3059 4.3146 4.4469 4.4591 4.9047 4.9112 4.9607 4.9651 5.1408 5.1485 5.2846 5.2909 5.3238 5.3339 5.8437 5.8471 6.2021 6.2074 6.6289 6.6305 6.7584 6.7593 7.1025 7.1046 7.5592 7.5632 7.7556 7.7577 8.1509 8.1527 8.3271 8.3297 8.3850 8.3959 8.3995 8.4092 8.6288 8.6315 9.3339 9.3357 9.4556 9.4605 9.5574 9.5623 11.2571 11.2695 11.3345 11.3501 11.5899 11.5987 11.7756 11.7815 15.1116 15.1130 15.5059 15.5082 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 0.7552 0.6830 0.0017 0.0012 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 0.4752 ( 4812 PWs) bands (ev): -16.3615 -16.3614 -16.3123 -16.3123 -9.0154 -9.0122 -8.5193 -8.5155 -8.0847 -8.0829 -7.9397 -7.9340 -7.7945 -7.7906 -7.6357 -7.6313 -2.9926 -2.9827 -2.9125 -2.9055 -1.1855 -1.1681 -1.0757 -1.0623 -0.9506 -0.9378 -0.8370 -0.8322 4.0617 4.0643 4.5197 4.5281 4.7032 4.7082 4.7430 4.7487 4.7918 4.7965 4.8664 4.8710 4.9663 4.9758 5.0103 5.0449 5.0753 5.1392 5.3166 5.3357 5.5271 5.5453 6.0907 6.0926 7.3630 7.3654 7.5931 7.5958 7.7057 7.7162 7.9071 7.9216 8.0321 8.0438 8.1760 8.1841 8.7261 8.7275 8.8358 8.8769 8.8867 8.9312 9.1259 9.1277 9.2877 9.3178 9.3436 9.3674 11.2148 11.2216 11.3799 11.3863 11.4501 11.4530 11.5340 11.5454 15.2846 15.2867 15.4849 15.4861 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 0.9999 0.9995 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 ( 4804 PWs) bands (ev): -16.3726 -16.3726 -16.3192 -16.3192 -9.4544 -9.4530 -8.1053 -8.0959 -7.9867 -7.9816 -7.9456 -7.9403 -7.7724 -7.7652 -7.6315 -7.6305 -2.9335 -2.9246 -2.8590 -2.8479 -1.1011 -1.0983 -0.9451 -0.9315 -0.8383 -0.7847 -0.7768 -0.7436 3.5791 3.5793 3.6529 3.6529 3.9025 3.9041 4.1533 4.1543 4.9776 4.9889 5.0401 5.0526 5.4772 5.4800 5.5091 5.5142 5.7993 5.8038 5.8252 5.8319 6.0557 6.0586 6.3085 6.3088 6.5036 6.5048 7.2917 7.2919 7.4300 7.4371 7.9262 7.9285 8.0255 8.0269 8.0655 8.0697 8.1180 8.1221 8.1670 8.1674 8.3902 8.3922 9.3631 9.3663 9.4954 9.4961 9.5827 9.5873 11.4006 11.4010 11.4557 11.4567 11.4689 11.4697 11.8463 11.8487 15.0562 15.0564 16.1678 16.1679 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 0.9996 0.9995 0.1421 0.1358 0.0003 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 k = 0.2000 0.5774 0.2376 ( 4803 PWs) bands (ev): -16.3652 -16.3652 -16.3171 -16.3170 -9.3361 -9.3342 -8.1573 -8.1499 -8.0941 -8.0922 -7.9528 -7.9505 -7.8056 -7.7983 -7.6289 -7.6266 -2.9278 -2.9169 -2.8637 -2.8515 -1.1004 -1.0924 -0.9609 -0.9521 -0.8472 -0.8006 -0.7828 -0.7488 3.7275 3.7305 4.0135 4.0199 4.0688 4.0795 4.3012 4.3036 4.8920 4.8983 4.9637 4.9656 5.1637 5.1693 5.2201 5.2360 5.3508 5.3524 5.8618 5.8656 6.0486 6.0519 6.5771 6.5801 6.7136 6.7148 7.0595 7.0604 7.5152 7.5208 7.6594 7.6609 8.0582 8.0627 8.2533 8.2572 8.3192 8.3214 8.3931 8.3934 8.6669 8.6699 9.2971 9.3028 9.4417 9.4434 9.5113 9.5175 11.2382 11.2526 11.3158 11.3339 11.5749 11.5862 11.7454 11.7534 15.2486 15.2492 16.0897 16.0946 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 0.8958 0.8832 0.0489 0.0316 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 0.4752 ( 4817 PWs) bands (ev): -16.3524 -16.3524 -16.3144 -16.3144 -9.0281 -9.0228 -8.5076 -8.5012 -8.1552 -8.1481 -7.9308 -7.9266 -7.8657 -7.8574 -7.6240 -7.6196 -2.9207 -2.8988 -2.8752 -2.8599 -1.0991 -1.0737 -1.0130 -1.0008 -0.8324 -0.7973 -0.7912 -0.7665 4.1305 4.1354 4.4563 4.4653 4.5615 4.5710 4.7005 4.7088 4.7723 4.7918 4.8314 4.8480 4.9626 4.9720 4.9789 5.0009 5.0381 5.0772 5.3077 5.3254 5.4567 5.4707 6.1136 6.1157 7.2766 7.2775 7.5014 7.5030 7.6118 7.6258 7.7919 7.7960 7.9604 7.9736 8.0519 8.0576 8.6923 8.6986 8.8296 8.8356 8.9221 8.9422 9.0981 9.1125 9.2613 9.2696 9.3677 9.3757 11.1663 11.1736 11.3444 11.3532 11.4273 11.4326 11.5077 11.5190 15.5750 15.5780 15.9786 15.9806 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 0.9995 0.9991 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 9.4709 ev ! total energy = -472.76834349 Ry Harris-Foulkes estimate = -472.76834349 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.92865266 Ry hartree contribution = 128.50121329 Ry xc contribution = -150.64308017 Ry ewald contribution = -315.69728028 Ry smearing contrib. (-TS) = -0.00054366 Ry convergence has been achieved in 18 iterations Writing output data file BaCoO3.save init_run : 15.27s CPU 26.54s WALL ( 1 calls) electrons : 195.44s CPU 199.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.43s CPU 3.73s WALL ( 1 calls) potinit : 0.63s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 169.23s CPU 170.23s WALL ( 18 calls) sum_band : 18.90s CPU 19.70s WALL ( 18 calls) v_of_rho : 0.37s CPU 1.09s WALL ( 19 calls) v_h : 0.04s CPU 0.04s WALL ( 19 calls) v_xc : 0.32s CPU 0.76s WALL ( 19 calls) newd : 6.81s CPU 6.98s WALL ( 19 calls) mix_rho : 0.44s CPU 1.62s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.30s WALL ( 555 calls) cegterg : 164.53s CPU 165.40s WALL ( 270 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.45s WALL ( 270 calls) addusdens : 2.41s CPU 2.49s WALL ( 18 calls) Called by *egterg: h_psi : 62.68s CPU 64.47s WALL ( 1348 calls) s_psi : 10.60s CPU 10.66s WALL ( 1348 calls) g_psi : 0.12s CPU 0.12s WALL ( 1063 calls) cdiaghg : 63.94s CPU 63.76s WALL ( 1333 calls) cegterg:over : 12.13s CPU 11.92s WALL ( 1063 calls) cegterg:upda : 2.81s CPU 3.05s WALL ( 1063 calls) cegterg:last : 1.44s CPU 1.49s WALL ( 270 calls) Called by h_psi: h_psi:vloc : 42.59s CPU 43.46s WALL ( 1348 calls) h_psi:vnl : 19.98s CPU 20.81s WALL ( 1348 calls) add_vuspsi : 8.01s CPU 8.34s WALL ( 1348 calls) General routines calbec : 16.27s CPU 16.76s WALL ( 1618 calls) fft : 1.10s CPU 2.27s WALL ( 573 calls) ffts : 0.05s CPU 0.09s WALL ( 148 calls) fftw : 46.67s CPU 47.47s WALL ( 288744 calls) interpolate : 0.24s CPU 0.28s WALL ( 148 calls) Parallel routines fft_scatter : 30.66s CPU 31.41s WALL ( 289465 calls) PWSCF : 3m40.09s CPU 4m16.16s WALL This run was terminated on: 0:16:25 2Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=