Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:16:49 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 15 4 906 395 64 Max 27 16 5 913 414 71 Sum 1281 749 221 43699 19411 3233 bravais-lattice index = 14 lattice parameter (alat) = 7.0506 a.u. unit-cell volume = 443.8347 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 7.050568 celldm(2)= 1.000000 celldm(3)= 1.266336 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.266336 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.789680 ) PseudoPot. # 1 for O read from file: /users/gautes/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. # 2 for Bi read from file: /users/gautes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Co read from file: /users/gautes/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 O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) Co 9.00 58.93320 Co( 1.00) 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C4 3 4 2s_v-2s_v 5 -5 6 -6 2s_d-2s_d 7 -7 -8 8 -E -1 -2C4 -3 -4 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1579360), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3158719), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1579360), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3158719), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1579360), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3158719), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1579360), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3158719), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1579360), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3158719), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1579360), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3158719), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1579360), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3158719), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1579360), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3158719), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1579360), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3158719), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1579360), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3158719), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 43699 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 19411 G-vectors FFT dimensions: ( 32, 32, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 108, 40) NL pseudopotentials 0.08 Mb ( 54, 92) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 908) G-vector shells 0.00 Mb ( 440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 108, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 92, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99885, renormalised to 32.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 31.0 secs per-process dynamical memory: 24.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 40.6 secs total energy = -184.05723690 Ry Harris-Foulkes estimate = -184.62563511 Ry estimated scf accuracy < 1.35135546 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 2.2 total cpu time spent up to now is 42.6 secs total energy = -184.18695184 Ry Harris-Foulkes estimate = -184.45047036 Ry estimated scf accuracy < 0.88728369 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 2.0 total cpu time spent up to now is 44.7 secs total energy = -184.35701445 Ry Harris-Foulkes estimate = -184.43226411 Ry estimated scf accuracy < 0.41766455 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 1.3 total cpu time spent up to now is 46.2 secs total energy = -184.38002459 Ry Harris-Foulkes estimate = -184.38908324 Ry estimated scf accuracy < 0.12488299 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -184.37961871 Ry Harris-Foulkes estimate = -184.38700282 Ry estimated scf accuracy < 0.03942171 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.9 total cpu time spent up to now is 49.7 secs total energy = -184.38457644 Ry Harris-Foulkes estimate = -184.38492516 Ry estimated scf accuracy < 0.00905040 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 4.7 total cpu time spent up to now is 52.2 secs total energy = -184.38198540 Ry Harris-Foulkes estimate = -184.38625268 Ry estimated scf accuracy < 0.01396460 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 3.0 total cpu time spent up to now is 54.1 secs total energy = -184.38462949 Ry Harris-Foulkes estimate = -184.38529047 Ry estimated scf accuracy < 0.00433896 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.1 total cpu time spent up to now is 55.5 secs total energy = -184.38468963 Ry Harris-Foulkes estimate = -184.38489756 Ry estimated scf accuracy < 0.00077735 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 3.7 total cpu time spent up to now is 57.6 secs total energy = -184.38490893 Ry Harris-Foulkes estimate = -184.38491755 Ry estimated scf accuracy < 0.00012152 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 1.7 total cpu time spent up to now is 59.2 secs total energy = -184.38490019 Ry Harris-Foulkes estimate = -184.38491483 Ry estimated scf accuracy < 0.00007789 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 60.8 secs total energy = -184.38490442 Ry Harris-Foulkes estimate = -184.38490717 Ry estimated scf accuracy < 0.00001151 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 3.7 total cpu time spent up to now is 63.3 secs total energy = -184.38490900 Ry Harris-Foulkes estimate = -184.38490909 Ry estimated scf accuracy < 0.00000210 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs total energy = -184.38490873 Ry Harris-Foulkes estimate = -184.38490902 Ry estimated scf accuracy < 0.00000169 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 66.1 secs total energy = -184.38490866 Ry Harris-Foulkes estimate = -184.38490883 Ry estimated scf accuracy < 0.00000041 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.3 total cpu time spent up to now is 68.5 secs total energy = -184.38490872 Ry Harris-Foulkes estimate = -184.38490894 Ry estimated scf accuracy < 0.00000062 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.9 total cpu time spent up to now is 70.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2411 PWs) bands (ev): -12.5173 -12.5173 -10.2860 -10.2860 -9.9675 -9.9675 -2.0040 -2.0040 1.2749 1.2749 1.5061 1.5061 3.0739 3.0739 3.6978 3.6978 3.7098 3.7098 3.8586 3.8586 4.0249 4.0249 4.9566 4.9566 5.0130 5.0130 6.3457 6.3457 7.9930 7.9930 8.0100 8.0100 8.1256 8.1256 8.4441 8.4441 9.6750 9.6750 12.6175 12.6175 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 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 0.1579 ( 2435 PWs) bands (ev): -12.4814 -12.4814 -10.2855 -10.2855 -10.0121 -10.0121 -2.0964 -2.0964 1.2660 1.2660 1.4914 1.4914 3.3186 3.3186 3.6476 3.6476 3.6875 3.6875 3.9790 3.9790 4.1261 4.1261 4.8936 4.8936 4.9748 4.9748 6.3454 6.3454 7.9023 7.9023 7.9798 7.9798 8.0611 8.0611 8.4746 8.4746 9.3296 9.3296 12.4270 12.4270 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 0.0184 0.0184 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3159 ( 2400 PWs) bands (ev): -12.4200 -12.4200 -10.2846 -10.2846 -10.0878 -10.0878 -2.2274 -2.2274 1.2511 1.2511 1.4684 1.4684 3.1925 3.1925 3.6519 3.6519 4.1790 4.1790 4.2798 4.2798 4.3378 4.3378 4.7111 4.7111 4.8661 4.8661 6.3455 6.3455 7.6844 7.6844 7.8807 7.8807 8.0349 8.0349 8.0923 8.0923 9.1636 9.1636 12.2614 12.2614 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 0.0839 0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2421 PWs) bands (ev): -12.3683 -12.3532 -10.4090 -10.4006 -9.9491 -9.9462 -2.1723 -2.1667 1.3362 1.4201 1.6176 1.6261 2.7053 2.7960 3.6910 3.6927 3.7236 3.7241 3.8024 3.8478 4.3681 4.5401 4.6180 4.6565 4.7455 4.7628 6.5392 6.5502 7.3560 7.4436 8.0689 8.0764 8.1609 8.2491 8.4521 8.4731 9.9927 10.1433 11.7119 12.7137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1579 ( 2419 PWs) bands (ev): -12.3342 -12.3191 -10.4068 -10.3987 -9.9883 -9.9856 -2.2481 -2.2428 1.2873 1.3875 1.5893 1.6016 2.8980 2.9696 3.6123 3.6232 3.6857 3.6859 3.8873 3.9262 4.3894 4.4699 4.6847 4.7409 4.7801 4.8212 6.5238 6.5378 7.3834 7.4769 7.9830 7.9926 8.1931 8.2766 8.4155 8.4702 9.7736 9.7951 11.8150 12.3428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3159 ( 2409 PWs) bands (ev): -12.2763 -12.2611 -10.4028 -10.3952 -10.0556 -10.0529 -2.3580 -2.3536 1.2098 1.3242 1.5526 1.5671 3.1794 3.1948 3.4808 3.4894 3.6219 3.6548 4.0604 4.0676 4.3602 4.3987 4.7009 4.7199 5.0540 5.1883 6.4943 6.5160 7.3825 7.5407 7.8466 7.8516 8.0824 8.1057 8.3598 8.3712 9.5037 9.5466 11.9022 12.0642 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 0.5307 0.4375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2420 PWs) bands (ev): -11.9432 -11.9175 -10.7834 -10.7632 -9.9015 -9.8997 -2.4714 -2.4694 1.5445 1.6447 2.0043 2.0228 2.5065 2.6001 3.3019 3.3516 3.5434 3.5615 3.6921 3.7338 3.7384 3.7455 4.5765 4.5894 5.4639 5.6124 6.7579 6.8014 7.0440 7.1215 7.6721 7.7781 8.0978 8.1016 8.3359 8.4041 10.1000 10.2952 11.4452 12.2786 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 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1579 ( 2416 PWs) bands (ev): -11.9151 -11.8897 -10.7727 -10.7533 -9.9325 -9.9304 -2.5230 -2.5212 1.4201 1.5294 1.9874 2.0012 2.5526 2.6167 3.2114 3.2447 3.4086 3.4120 3.6843 3.6862 4.0685 4.1001 4.6455 4.6543 5.4152 5.5352 6.7464 6.7749 7.1325 7.2141 7.8500 7.9448 8.0317 8.0335 8.2935 8.3727 10.1655 10.2931 11.4600 12.0868 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 0.4673 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3159 ( 2421 PWs) bands (ev): -11.8680 -11.8429 -10.7534 -10.7355 -9.9865 -9.9839 -2.6025 -2.6013 1.2364 1.3534 1.9643 1.9713 2.6904 2.7228 2.9636 2.9819 3.4194 3.4195 3.5632 3.5771 4.5142 4.5375 4.7582 4.7603 5.3144 5.3910 6.7078 6.7307 7.3654 7.4231 7.8855 7.9043 7.9844 7.9961 8.3668 8.3908 10.2597 10.2631 11.5610 11.8597 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 0.0606 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2424 PWs) bands (ev): -11.4012 -11.4012 -11.2766 -11.2766 -9.8753 -9.8753 -2.6063 -2.6063 1.7254 1.7254 2.5491 2.5491 2.6209 2.6209 2.7389 2.7389 3.1036 3.1036 3.5413 3.5413 3.7415 3.7415 4.5789 4.5789 6.0411 6.0411 6.8779 6.8779 7.2404 7.2404 7.3428 7.3428 8.0409 8.0409 8.1405 8.1405 10.0088 10.0088 11.8623 11.8623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1579 ( 2410 PWs) bands (ev): -11.3934 -11.3934 -11.2442 -11.2442 -9.9024 -9.9024 -2.6490 -2.6490 1.5692 1.5692 2.5125 2.5125 2.5810 2.5810 2.7162 2.7162 2.8635 2.8635 3.7154 3.7154 4.0160 4.0160 4.6652 4.6652 5.8010 5.8010 6.8463 6.8463 7.4031 7.4031 7.4945 7.4945 8.0441 8.0441 8.1675 8.1675 10.1733 10.1733 11.8175 11.8175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3159 ( 2418 PWs) bands (ev): -11.3810 -11.3810 -11.1881 -11.1881 -9.9499 -9.9499 -2.7179 -2.7179 1.3509 1.3509 2.4042 2.4042 2.5211 2.5211 2.6393 2.6393 2.8343 2.8343 3.6493 3.6493 4.6163 4.6163 4.8047 4.8047 5.3669 5.3669 6.7965 6.7965 7.5940 7.5940 7.7683 7.7683 7.9581 7.9581 8.2787 8.2787 10.3924 10.3924 11.8422 11.8422 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 0.9972 0.9972 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2423 PWs) bands (ev): -12.2222 -12.2017 -10.4921 -10.4851 -9.9388 -9.9339 -2.3491 -2.3457 1.2428 1.3936 1.8644 1.8947 2.5653 2.6385 3.5440 3.7018 3.7239 3.7287 3.7774 3.7845 3.8467 3.8574 4.9460 4.9601 5.0085 5.0190 6.5351 6.6270 7.2167 7.2562 7.7750 7.7768 8.1737 8.1738 8.6171 8.6724 10.1937 10.2177 11.5058 12.5404 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 0.9954 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1579 ( 2424 PWs) bands (ev): -12.1901 -12.1695 -10.4904 -10.4833 -9.9712 -9.9669 -2.4023 -2.3987 1.1561 1.3195 1.8057 1.8343 2.6555 2.6743 3.5044 3.5640 3.6205 3.6345 3.9007 3.9154 4.0885 4.0946 4.8850 4.8974 5.0423 5.0654 6.5392 6.6236 7.2877 7.3216 7.7200 7.7411 8.2744 8.3093 8.5140 8.5627 9.9178 10.0800 11.6529 12.1016 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 0.9999 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3159 ( 2410 PWs) bands (ev): -12.1356 -12.1149 -10.4875 -10.4804 -10.0265 -10.0232 -2.4814 -2.4783 1.0343 1.2083 1.7163 1.7429 2.7541 2.8396 3.2820 3.2970 3.5653 3.5697 4.1179 4.2364 4.4091 4.4261 4.7013 4.7150 5.1871 5.2366 6.5722 6.6444 7.4160 7.4323 7.6056 7.6552 8.2225 8.3173 8.3830 8.4151 9.7030 9.9892 11.6955 11.7731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2417 PWs) bands (ev): -11.8209 -11.7935 -10.7867 -10.7707 -9.9049 -9.9006 -2.6824 -2.6780 1.3463 1.5170 2.0824 2.1746 2.3669 2.4205 2.9835 3.0679 3.6794 3.7522 3.7585 3.7912 3.9601 4.0291 4.5770 4.6140 5.3578 5.4832 6.6412 6.8205 7.0534 7.0767 7.5477 7.5710 7.7972 7.8367 8.6662 8.7292 10.1469 10.2855 11.6816 12.2798 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 0.9770 0.7004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1579 ( 2415 PWs) bands (ev): -11.7950 -11.7677 -10.7792 -10.7639 -9.9268 -9.9232 -2.7022 -2.6986 1.1993 1.3858 1.9190 2.0813 2.1838 2.2872 3.0872 3.1652 3.6827 3.7018 3.9234 3.9729 4.0957 4.1887 4.6048 4.6388 5.2529 5.3639 6.6751 6.8048 7.1291 7.1502 7.5764 7.6020 8.0093 8.0454 8.5484 8.6157 10.1011 10.3629 11.7449 12.0835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3159 ( 2419 PWs) bands (ev): -11.7517 -11.7246 -10.7662 -10.7521 -9.9648 -9.9622 -2.7341 -2.7313 0.9898 1.1885 1.7473 1.9298 2.0463 2.1331 3.1013 3.1532 3.5840 3.6031 4.2252 4.2652 4.3694 4.4913 4.6654 4.6882 5.0808 5.1614 6.7241 6.7956 7.3303 7.3480 7.6148 7.6530 8.1727 8.2731 8.3929 8.4133 10.1044 10.6135 11.6364 11.9475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2400 PWs) bands (ev): -11.3262 -11.3063 -11.2210 -11.2161 -9.8838 -9.8805 -2.8375 -2.8310 1.5857 1.6381 1.8314 2.1720 2.2767 2.2869 3.1477 3.1784 3.3930 3.4731 3.7772 3.7826 4.1885 4.2914 4.3006 4.3023 5.4277 5.6589 6.6953 6.9008 7.1720 7.1990 7.2747 7.3049 7.5614 7.6112 8.6215 8.6972 10.1973 10.3301 11.8838 12.0447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1579 ( 2418 PWs) bands (ev): -11.3187 -11.2993 -11.1938 -11.1901 -9.9015 -9.8991 -2.8455 -2.8401 1.4153 1.4914 1.6434 1.9871 2.0647 2.1378 3.1502 3.1681 3.7023 3.7484 3.7842 3.8182 4.2530 4.3537 4.4426 4.4532 5.2183 5.4122 6.7493 6.8762 7.2238 7.2410 7.3584 7.3783 7.8700 7.9008 8.5092 8.5792 10.2842 10.5016 11.8055 12.0359 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 0.1681 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3159 ( 2426 PWs) bands (ev): -11.3067 -11.2880 -11.1473 -11.1456 -9.9324 -9.9316 -2.8598 -2.8560 1.1751 1.2690 1.4106 1.7197 1.9072 1.9716 3.1408 3.1509 3.6857 3.7105 4.0028 4.1113 4.4963 4.6255 4.6452 4.6579 4.9213 5.0202 6.7656 6.8203 7.4524 7.4723 7.4975 7.5180 8.1703 8.1979 8.3541 8.3791 10.3670 10.7964 11.9463 12.0059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2407 PWs) bands (ev): -11.5017 -11.4743 -10.8626 -10.8566 -9.9069 -9.9026 -3.1278 -3.1111 1.2423 1.2966 1.7909 2.1268 2.4941 2.5757 3.1652 3.2444 3.4083 3.4191 3.7791 3.7819 4.0562 4.0727 4.7708 4.9356 5.0582 5.0907 6.6798 6.8081 6.9631 6.9910 7.1318 7.2695 7.4849 7.5507 8.9159 8.9618 10.3616 10.5901 12.0796 12.2911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1579 ( 2404 PWs) bands (ev): -11.4826 -11.4553 -10.8588 -10.8527 -9.9117 -9.9083 -3.1038 -3.0882 1.0944 1.1742 1.5211 1.8130 2.2284 2.2998 3.2765 3.3337 3.4446 3.4560 3.9189 3.9669 4.3441 4.3573 4.6609 4.7886 5.0592 5.0879 6.7433 6.8090 7.0017 7.0351 7.2280 7.3051 7.7963 7.8244 8.8433 8.8851 10.3158 10.6718 12.1860 12.2791 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 0.9785 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3159 ( 2412 PWs) bands (ev): -11.4508 -11.4239 -10.8525 -10.8465 -9.9203 -9.9184 -3.0636 -3.0502 0.8385 0.9676 1.2583 1.5224 1.9189 1.9954 3.1823 3.2363 3.4551 3.4703 4.0385 4.2261 4.7018 4.7265 4.7299 4.7340 5.0593 5.0840 6.8474 6.8639 7.0943 7.1253 7.3842 7.4177 8.1470 8.1742 8.7081 8.7392 10.3483 10.9599 11.9664 12.6554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2404 PWs) bands (ev): -11.1501 -11.1246 -11.0959 -11.0867 -9.9047 -9.9011 -3.3509 -3.3344 1.1462 1.1534 1.8346 2.3116 2.4282 2.5436 3.3138 3.3558 3.5501 3.6302 3.6716 3.6848 3.9924 4.0014 4.3098 4.5315 5.2095 5.2515 6.6822 6.8084 6.9196 7.0184 7.0640 7.1608 7.2686 7.3056 8.9623 9.0044 10.6436 10.8020 12.2705 12.3036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1579 ( 2406 PWs) bands (ev): -11.1433 -11.1185 -11.0828 -11.0751 -9.9018 -9.8992 -3.3128 -3.2972 1.0264 1.0342 1.5190 1.9429 2.1275 2.2300 3.3451 3.3648 3.5709 3.5957 3.7156 3.8532 4.3229 4.3365 4.3782 4.4790 5.2111 5.2502 6.7718 6.8639 6.9676 7.0196 7.1311 7.1884 7.6346 7.6529 8.9113 8.9481 10.6647 10.9144 12.2660 12.3152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3159 ( 2404 PWs) bands (ev): -11.1327 -11.1088 -11.0609 -11.0556 -9.8972 -9.8964 -3.2483 -3.2348 0.8348 0.8433 1.1458 1.5633 1.7947 1.8992 3.3249 3.3322 3.3827 3.5253 3.5553 3.6781 4.7383 4.7555 4.8172 4.8355 5.2096 5.2547 6.8442 6.8846 7.1029 7.1300 7.2338 7.2665 8.1318 8.1360 8.8213 8.8468 10.7064 11.1384 12.3628 12.4587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2444 PWs) bands (ev): -11.0508 -11.0508 -11.0124 -11.0124 -9.9178 -9.9178 -3.6131 -3.6131 0.9340 0.9340 2.3674 2.3674 2.8430 2.8430 3.3771 3.3771 3.4452 3.4452 3.6213 3.6213 3.7982 3.7982 3.8140 3.8140 5.6057 5.6057 6.7223 6.7223 6.9232 6.9232 7.0522 7.0522 7.0834 7.0834 9.0788 9.0788 10.8940 10.8940 12.5025 12.5025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1579 ( 2388 PWs) bands (ev): -11.0459 -11.0459 -11.0078 -11.0078 -9.9033 -9.9033 -3.5611 -3.5611 0.8142 0.8142 2.0158 2.0158 2.4119 2.4119 3.1070 3.1070 3.3789 3.3789 3.4975 3.4975 4.2987 4.2987 4.3192 4.3192 5.6052 5.6052 6.8618 6.8618 6.9660 6.9660 7.0525 7.0525 7.4514 7.4514 9.0773 9.0773 10.9666 10.9666 12.5956 12.5956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3159 ( 2424 PWs) bands (ev): -11.0381 -11.0381 -11.0004 -11.0004 -9.8796 -9.8796 -3.4728 -3.4728 0.6232 0.6232 1.6361 1.6361 2.0103 2.0103 2.6580 2.6580 3.3520 3.3520 3.3805 3.3805 4.8666 4.8666 4.8698 4.8698 5.6042 5.6042 6.9720 6.9720 6.9763 6.9763 7.1061 7.1061 8.0765 8.0765 9.0741 9.0741 11.0696 11.0696 12.7766 12.7766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8482 ev ! total energy = -184.38490881 Ry Harris-Foulkes estimate = -184.38490881 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.52965763 Ry hartree contribution = 58.47530327 Ry xc contribution = -57.50232185 Ry ewald contribution = -119.82803492 Ry smearing contrib. (-TS) = -0.00019768 Ry convergence has been achieved in 17 iterations Writing output data file CoBiO3.save init_run : 10.46s CPU 13.69s WALL ( 1 calls) electrons : 32.63s CPU 49.99s WALL ( 1 calls) Called by init_run: wfcinit : 4.15s CPU 4.25s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 24.73s CPU 26.10s WALL ( 17 calls) sum_band : 4.37s CPU 4.48s WALL ( 17 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.06s CPU 0.07s WALL ( 18 calls) newd : 0.70s CPU 0.71s WALL ( 18 calls) mix_rho : 0.04s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 1050 calls) cegterg : 23.86s CPU 24.38s WALL ( 510 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.82s WALL ( 510 calls) addusdens : 0.32s CPU 0.32s WALL ( 17 calls) Called by *egterg: h_psi : 15.73s CPU 16.32s WALL ( 1753 calls) s_psi : 1.62s CPU 1.54s WALL ( 1753 calls) g_psi : 0.04s CPU 0.03s WALL ( 1213 calls) cdiaghg : 7.47s CPU 7.70s WALL ( 1723 calls) cegterg:over : 1.00s CPU 0.93s WALL ( 1213 calls) cegterg:upda : 0.72s CPU 0.75s WALL ( 1213 calls) cegterg:last : 0.44s CPU 0.40s WALL ( 510 calls) cdiaghg:chol : 0.35s CPU 0.39s WALL ( 1723 calls) cdiaghg:inve : 0.13s CPU 0.16s WALL ( 1723 calls) cdiaghg:para : 0.56s CPU 0.58s WALL ( 3446 calls) Called by h_psi: h_psi:vloc : 13.60s CPU 14.03s WALL ( 1753 calls) h_psi:vnl : 2.08s CPU 2.26s WALL ( 1753 calls) add_vuspsi : 0.84s CPU 0.99s WALL ( 1753 calls) General routines calbec : 1.77s CPU 1.78s WALL ( 2263 calls) fft : 0.14s CPU 0.19s WALL ( 542 calls) ffts : 0.02s CPU 0.01s WALL ( 140 calls) fftw : 14.08s CPU 14.82s WALL ( 231468 calls) interpolate : 0.06s CPU 0.05s WALL ( 140 calls) Parallel routines fft_scatter : 11.72s CPU 12.29s WALL ( 232150 calls) PWSCF : 0m49.93s CPU 7m 6.90s WALL This run was terminated on: 17:23:56 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=