Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:46 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 42 26 7 1013 504 82 Max 43 27 8 1016 519 86 Sum 1345 847 253 32455 16361 2733 bravais-lattice index = 14 lattice parameter (alat) = 7.8317 a.u. unit-cell volume = 339.6657 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.831691 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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: /home/autes/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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Bi 5.00 208.98040 Bi( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 32455 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 140, 34) NL pseudopotentials 0.06 Mb ( 70, 58) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1015) G-vector shells 0.00 Mb ( 290) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 140, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 58, 2, 34) 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 25.99914, renormalised to 26.00000 Starting wfc are 32 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 7.9 secs total energy = -157.31384507 Ry Harris-Foulkes estimate = -157.72719745 Ry estimated scf accuracy < 0.95220848 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -157.41839127 Ry Harris-Foulkes estimate = -157.44243606 Ry estimated scf accuracy < 0.07018193 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 1.9 total cpu time spent up to now is 15.5 secs total energy = -157.41775696 Ry Harris-Foulkes estimate = -157.42482185 Ry estimated scf accuracy < 0.01804356 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 2.7 total cpu time spent up to now is 18.3 secs total energy = -157.41938620 Ry Harris-Foulkes estimate = -157.41953668 Ry estimated scf accuracy < 0.00116616 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-06, avg # of iterations = 5.1 total cpu time spent up to now is 21.7 secs total energy = -157.41963788 Ry Harris-Foulkes estimate = -157.41951097 Ry estimated scf accuracy < 0.00015498 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 24.8 secs total energy = -157.41963091 Ry Harris-Foulkes estimate = -157.41968916 Ry estimated scf accuracy < 0.00011323 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 1.6 total cpu time spent up to now is 27.3 secs total energy = -157.41964795 Ry Harris-Foulkes estimate = -157.41964807 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 30.8 secs total energy = -157.41964823 Ry Harris-Foulkes estimate = -157.41964820 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 33.7 secs total energy = -157.41964821 Ry Harris-Foulkes estimate = -157.41964824 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -17.1022 -17.1022 -16.1729 -16.1729 -14.2500 -14.2500 -2.8968 -2.8968 1.5804 1.5804 1.6019 1.6019 1.6019 1.6019 1.9303 1.9303 2.1314 2.1314 2.1314 2.1314 3.4900 3.4900 3.8695 3.8695 3.8695 3.8695 8.3628 8.3628 11.2192 11.2192 11.2192 11.2192 18.3802 19.0883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2016 PWs) bands (ev): -17.0334 -17.0334 -16.1932 -16.1932 -14.2793 -14.2793 -3.1459 -3.1459 1.2601 1.2601 1.4841 1.4841 1.5398 1.5398 1.9277 1.9277 2.0544 2.0544 2.4077 2.4077 3.7737 3.7737 4.0087 4.0087 4.2447 4.2447 8.2091 8.2091 10.8816 10.8816 11.1625 11.1625 18.7166 18.7172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2012 PWs) bands (ev): -16.8502 -16.8502 -16.2634 -16.2634 -14.3490 -14.3490 -3.6942 -3.6942 1.0663 1.0663 1.3417 1.3417 1.4508 1.4508 1.7701 1.7701 1.8588 1.8588 3.0884 3.0884 4.1714 4.1714 4.2899 4.2899 4.5640 4.5640 7.9730 7.9730 10.4396 10.4396 11.0719 11.0719 19.4684 19.4809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2033 PWs) bands (ev): -16.6180 -16.6180 -16.3998 -16.3998 -14.4094 -14.4094 -4.1151 -4.1151 1.1149 1.1149 1.3963 1.3963 1.4577 1.4577 1.6156 1.6156 1.6436 1.6436 3.4799 3.4799 4.4335 4.4335 4.4838 4.4838 4.4927 4.4927 7.9146 7.9146 10.2661 10.2661 11.0305 11.0305 19.8767 19.8769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2016 PWs) bands (ev): -17.0334 -17.0334 -16.1932 -16.1932 -14.2793 -14.2793 -3.1459 -3.1459 1.2601 1.2601 1.4841 1.4841 1.5398 1.5398 1.9277 1.9277 2.0544 2.0544 2.4077 2.4077 3.7737 3.7737 4.0087 4.0087 4.2447 4.2447 8.2091 8.2091 10.8816 10.8816 11.1625 11.1625 18.7166 18.7173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2021 PWs) bands (ev): -17.0123 -17.0123 -16.1971 -16.1971 -14.2894 -14.2894 -3.2127 -3.2127 1.0731 1.0731 1.1886 1.1886 1.7994 1.7994 2.0526 2.0526 2.1940 2.1940 2.2316 2.2316 3.9432 3.9432 4.1488 4.1488 4.2280 4.2280 8.0985 8.0985 10.6936 10.6936 11.3753 11.3753 18.6935 18.6936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2023 PWs) bands (ev): -16.8726 -16.8726 -16.2423 -16.2423 -14.3468 -14.3468 -3.6386 -3.6386 0.7571 0.7571 0.9345 0.9345 1.8020 1.8020 1.9528 1.9528 2.2102 2.2102 2.7799 2.7799 4.2040 4.2040 4.3551 4.3551 4.5653 4.5653 7.8657 7.8657 10.4499 10.4499 11.3728 11.3728 19.0213 19.0216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2016 PWs) bands (ev): -16.6649 -16.6649 -16.3439 -16.3439 -14.4127 -14.4127 -4.0996 -4.0996 0.6976 0.6976 0.9920 0.9920 1.4777 1.4777 2.0498 2.0498 2.1335 2.1335 3.3346 3.3346 4.3966 4.3966 4.4093 4.4093 4.5177 4.5177 7.9699 7.9699 10.3717 10.3717 11.1955 11.1955 19.2747 19.2747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2020 PWs) bands (ev): -16.5249 -16.5249 -16.4502 -16.4502 -14.4341 -14.4341 -4.2464 -4.2464 0.8044 0.8044 1.0692 1.0692 1.3073 1.3073 2.0091 2.0091 2.1802 2.1802 3.3824 3.3824 4.4115 4.4115 4.4421 4.4421 4.5000 4.5000 8.0637 8.0637 10.3958 10.3958 11.0528 11.0528 19.4222 19.4222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2023 PWs) bands (ev): -16.7335 -16.7335 -16.3096 -16.3096 -14.3917 -14.3917 -3.9757 -3.9757 0.8610 0.8610 1.0913 1.0913 1.2939 1.2939 1.9118 1.9118 2.2884 2.2884 3.2746 3.2746 4.2579 4.2579 4.4383 4.4383 4.4575 4.4575 7.9836 7.9836 10.3774 10.3774 11.1478 11.1478 19.2501 19.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2023 PWs) bands (ev): -16.9282 -16.9282 -16.2270 -16.2270 -14.3227 -14.3227 -3.4840 -3.4840 0.9979 0.9979 1.1395 1.1395 1.6623 1.6623 1.7846 1.7846 2.2719 2.2719 2.6839 2.6839 3.9669 3.9669 4.2675 4.2675 4.5182 4.5182 8.0145 8.0145 10.5161 10.5161 11.2419 11.2419 18.8660 18.8660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2012 PWs) bands (ev): -16.8502 -16.8502 -16.2634 -16.2634 -14.3490 -14.3490 -3.6942 -3.6942 1.0663 1.0663 1.3417 1.3417 1.4508 1.4508 1.7701 1.7701 1.8588 1.8588 3.0884 3.0884 4.1714 4.1714 4.2899 4.2899 4.5640 4.5640 7.9730 7.9730 10.4396 10.4396 11.0719 11.0719 19.4569 19.4750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2023 PWs) bands (ev): -16.8726 -16.8726 -16.2423 -16.2423 -14.3468 -14.3468 -3.6386 -3.6386 0.7571 0.7571 0.9345 0.9345 1.8020 1.8020 1.9528 1.9528 2.2102 2.2102 2.7799 2.7799 4.2040 4.2040 4.3551 4.3551 4.5653 4.5653 7.8657 7.8657 10.4499 10.4499 11.3728 11.3728 19.0213 19.0215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2032 PWs) bands (ev): -16.7954 -16.7954 -16.2513 -16.2513 -14.3865 -14.3865 -3.8360 -3.8360 0.3107 0.3107 0.5285 0.5285 2.2769 2.2769 2.2854 2.2854 2.4195 2.4195 2.4732 2.4732 4.4625 4.4625 4.5127 4.5127 4.5773 4.5773 7.6735 7.6735 10.5174 10.5174 11.7168 11.7168 18.5631 18.5632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2035 PWs) bands (ev): -16.6530 -16.6530 -16.3025 -16.3025 -14.4419 -14.4419 -4.1728 -4.1728 0.1697 0.1697 0.4426 0.4426 1.9277 1.9277 2.4889 2.4889 2.5060 2.5060 3.0611 3.0611 4.1954 4.1954 4.5715 4.5715 4.6030 4.6030 7.9787 7.9787 10.5847 10.5847 11.6675 11.6675 18.3743 18.3743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2042 PWs) bands (ev): -16.5030 -16.5030 -16.4082 -16.4082 -14.4701 -14.4701 -4.3876 -4.3876 0.3126 0.3126 0.7346 0.7346 1.4894 1.4894 2.4218 2.4218 2.6294 2.6294 3.1161 3.1161 4.2114 4.2114 4.5356 4.5356 4.5714 4.5714 8.2847 8.2847 10.6300 10.6300 11.2942 11.2942 18.4382 18.4382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2029 PWs) bands (ev): -16.5661 -16.5661 -16.3858 -16.3858 -14.4463 -14.4463 -4.2941 -4.2941 0.6402 0.6402 0.9622 0.9622 1.1168 1.1168 2.2389 2.2389 2.6201 2.6201 3.2719 3.2719 4.2929 4.2929 4.3978 4.3978 4.4548 4.4548 8.2217 8.2217 10.5922 10.5922 11.0668 11.0668 18.8300 18.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2023 PWs) bands (ev): -16.7335 -16.7335 -16.3096 -16.3096 -14.3917 -14.3917 -3.9757 -3.9757 0.8610 0.8610 1.0913 1.0913 1.2939 1.2939 1.9118 1.9118 2.2884 2.2884 3.2746 3.2746 4.2579 4.2579 4.4383 4.4383 4.4575 4.4575 7.9836 7.9836 10.3774 10.3774 11.1478 11.1478 19.2501 19.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2033 PWs) bands (ev): -16.6180 -16.6180 -16.3998 -16.3998 -14.4094 -14.4094 -4.1151 -4.1151 1.1149 1.1149 1.3963 1.3963 1.4577 1.4577 1.6156 1.6156 1.6436 1.6436 3.4799 3.4799 4.4335 4.4335 4.4838 4.4838 4.4927 4.4927 7.9146 7.9146 10.2661 10.2661 11.0305 11.0305 19.8767 19.8770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2016 PWs) bands (ev): -16.6649 -16.6649 -16.3439 -16.3439 -14.4127 -14.4127 -4.0996 -4.0996 0.6976 0.6976 0.9920 0.9920 1.4777 1.4777 2.0498 2.0498 2.1335 2.1335 3.3346 3.3346 4.3966 4.3966 4.4093 4.4093 4.5177 4.5177 7.9699 7.9699 10.3717 10.3717 11.1955 11.1955 19.2747 19.2747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2035 PWs) bands (ev): -16.6530 -16.6530 -16.3025 -16.3025 -14.4419 -14.4419 -4.1728 -4.1728 0.1697 0.1697 0.4426 0.4426 1.9277 1.9277 2.4889 2.4889 2.5060 2.5060 3.0611 3.0611 4.1954 4.1954 4.5715 4.5715 4.6030 4.6030 7.9787 7.9787 10.5847 10.5847 11.6675 11.6675 18.3743 18.3743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2032 PWs) bands (ev): -16.6023 -16.6023 -16.2940 -16.2940 -14.4766 -14.4766 -4.2840 -4.2840 -0.1472 -0.1472 0.1125 0.1125 2.6299 2.6299 2.6881 2.6881 2.7086 2.7086 2.8275 2.8275 3.7595 3.7595 4.6362 4.6362 4.6616 4.6616 8.1548 8.1548 10.8052 10.8052 11.9757 11.9757 17.8037 17.8039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2048 PWs) bands (ev): -16.5466 -16.5466 -16.3290 -16.3290 -14.4898 -14.4898 -4.3940 -4.3940 -0.0542 -0.0542 0.2483 0.2483 2.1385 2.1385 2.6366 2.6366 2.7640 2.7640 3.1550 3.1550 3.7162 3.7162 4.6371 4.6371 4.6714 4.6714 8.3177 8.3177 10.7930 10.7930 11.7769 11.7769 17.8221 17.8221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2042 PWs) bands (ev): -16.5030 -16.5030 -16.4082 -16.4082 -14.4701 -14.4701 -4.3876 -4.3876 0.3126 0.3126 0.7346 0.7346 1.4894 1.4894 2.4218 2.4218 2.6294 2.6294 3.1161 3.1161 4.2114 4.2114 4.5356 4.5356 4.5714 4.5714 8.2847 8.2847 10.6300 10.6300 11.2942 11.2942 18.4382 18.4382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2020 PWs) bands (ev): -16.5249 -16.5249 -16.4502 -16.4502 -14.4341 -14.4341 -4.2464 -4.2464 0.8044 0.8044 1.0692 1.0692 1.3073 1.3073 2.0091 2.0091 2.1802 2.1802 3.3824 3.3824 4.4115 4.4115 4.4421 4.4421 4.5000 4.5000 8.0637 8.0637 10.3958 10.3958 11.0528 11.0528 19.4222 19.4222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2023 PWs) bands (ev): -16.8726 -16.8726 -16.2423 -16.2423 -14.3468 -14.3468 -3.6386 -3.6386 0.7571 0.7571 0.9345 0.9345 1.8020 1.8020 1.9528 1.9528 2.2102 2.2102 2.7799 2.7799 4.2040 4.2040 4.3551 4.3551 4.5653 4.5653 7.8657 7.8657 10.4499 10.4499 11.3728 11.3728 19.0214 19.0215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2023 PWs) bands (ev): -16.9282 -16.9282 -16.2270 -16.2270 -14.3227 -14.3227 -3.4840 -3.4840 0.9979 0.9979 1.1395 1.1395 1.6623 1.6623 1.7846 1.7846 2.2719 2.2719 2.6839 2.6839 3.9669 3.9669 4.2675 4.2675 4.5182 4.5182 8.0145 8.0145 10.5161 10.5161 11.2419 11.2419 18.8660 18.8660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2030 PWs) bands (ev): -16.7269 -16.7269 -16.2932 -16.2932 -14.4040 -14.4040 -4.0087 -4.0087 0.5374 0.5374 0.7603 0.7603 1.5246 1.5246 2.2128 2.2128 2.4909 2.4909 3.0739 3.0739 4.3837 4.3837 4.4174 4.4174 4.4989 4.4989 7.9191 7.9191 10.4423 10.4423 11.4053 11.4053 18.9093 18.9093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2036 PWs) bands (ev): -16.5476 -16.5476 -16.3921 -16.3921 -14.4535 -14.4535 -4.3204 -4.3204 0.5447 0.5447 0.8737 0.8737 1.2031 1.2031 2.3970 2.3970 2.5201 2.5201 3.2011 3.2011 4.2626 4.2626 4.4563 4.4563 4.5771 4.5771 8.1987 8.1987 10.5524 10.5524 11.2026 11.2026 18.7969 18.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2016 PWs) bands (ev): -16.6649 -16.6649 -16.3439 -16.3439 -14.4127 -14.4127 -4.0996 -4.0996 0.6976 0.6976 0.9920 0.9920 1.4777 1.4777 2.0498 2.0498 2.1335 2.1335 3.3346 3.3346 4.3966 4.3966 4.4093 4.4093 4.5177 4.5177 7.9699 7.9699 10.3717 10.3717 11.1955 11.1955 19.2747 19.2747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2023 PWs) bands (ev): -16.7335 -16.7335 -16.3096 -16.3096 -14.3917 -14.3917 -3.9757 -3.9757 0.8610 0.8610 1.0913 1.0913 1.2939 1.2939 1.9118 1.9118 2.2884 2.2884 3.2746 3.2746 4.2579 4.2579 4.4383 4.4383 4.4575 4.4575 7.9836 7.9836 10.3774 10.3774 11.1478 11.1478 19.2501 19.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2030 PWs) bands (ev): -16.7269 -16.7269 -16.2932 -16.2932 -14.4040 -14.4040 -4.0087 -4.0087 0.5374 0.5374 0.7603 0.7603 1.5246 1.5246 2.2128 2.2128 2.4909 2.4909 3.0739 3.0739 4.3837 4.3837 4.4174 4.4174 4.4989 4.4989 7.9191 7.9191 10.4423 10.4423 11.4053 11.4053 18.9093 18.9093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2035 PWs) bands (ev): -16.6530 -16.6530 -16.3025 -16.3025 -14.4419 -14.4419 -4.1728 -4.1728 0.1697 0.1697 0.4426 0.4426 1.9277 1.9277 2.4889 2.4889 2.5060 2.5060 3.0611 3.0611 4.1954 4.1954 4.5715 4.5715 4.6030 4.6030 7.9787 7.9787 10.5847 10.5847 11.6675 11.6675 18.3744 18.3744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2026 PWs) bands (ev): -16.5499 -16.5499 -16.3454 -16.3454 -14.4784 -14.4784 -4.3815 -4.3815 0.1659 0.1659 0.4290 0.4290 1.6888 1.6888 2.6597 2.6597 2.7054 2.7054 3.0887 3.0887 3.9755 3.9755 4.5689 4.5689 4.6986 4.6986 8.2669 8.2669 10.6962 10.6962 11.5829 11.5829 18.1420 18.1421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2020 PWs) bands (ev): -16.4586 -16.4586 -16.4289 -16.4289 -14.4839 -14.4839 -4.4586 -4.4586 0.3782 0.3782 0.7686 0.7686 1.1980 1.1980 2.6239 2.6239 2.7337 2.7337 2.9260 2.9260 4.2747 4.2747 4.4291 4.4291 4.7026 4.7026 8.3712 8.3712 10.7076 10.7076 11.2972 11.2972 18.2851 18.2851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2036 PWs) bands (ev): -16.5476 -16.5476 -16.3921 -16.3921 -14.4535 -14.4535 -4.3204 -4.3204 0.5447 0.5447 0.8737 0.8737 1.2031 1.2031 2.3970 2.3970 2.5201 2.5201 3.2011 3.2011 4.2626 4.2626 4.4563 4.4563 4.5771 4.5771 8.1987 8.1987 10.5524 10.5524 11.2026 11.2026 18.7969 18.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2020 PWs) bands (ev): -16.5249 -16.5249 -16.4502 -16.4502 -14.4341 -14.4341 -4.2464 -4.2464 0.8044 0.8044 1.0692 1.0692 1.3073 1.3073 2.0091 2.0091 2.1802 2.1802 3.3824 3.3824 4.4115 4.4115 4.4421 4.4421 4.5000 4.5000 8.0637 8.0637 10.3958 10.3958 11.0528 11.0528 19.4222 19.4222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2036 PWs) bands (ev): -16.5476 -16.5476 -16.3921 -16.3921 -14.4535 -14.4535 -4.3204 -4.3204 0.5447 0.5447 0.8737 0.8737 1.2031 1.2031 2.3970 2.3970 2.5201 2.5201 3.2011 3.2011 4.2626 4.2626 4.4563 4.4563 4.5771 4.5771 8.1987 8.1987 10.5524 10.5524 11.2026 11.2026 18.7969 18.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2026 PWs) bands (ev): -16.5499 -16.5499 -16.3454 -16.3454 -14.4784 -14.4784 -4.3815 -4.3815 0.1659 0.1659 0.4290 0.4290 1.6888 1.6888 2.6597 2.6597 2.7054 2.7054 3.0887 3.0887 3.9755 3.9755 4.5689 4.5689 4.6986 4.6986 8.2669 8.2669 10.6962 10.6962 11.5829 11.5829 18.1420 18.1420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2048 PWs) bands (ev): -16.5466 -16.5466 -16.3290 -16.3290 -14.4898 -14.4898 -4.3940 -4.3940 -0.0542 -0.0542 0.2483 0.2483 2.1385 2.1385 2.6366 2.6366 2.7640 2.7640 3.1550 3.1550 3.7162 3.7162 4.6371 4.6371 4.6714 4.6714 8.3177 8.3177 10.7930 10.7930 11.7769 11.7769 17.8221 17.8221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2042 PWs) bands (ev): -16.5030 -16.5030 -16.4082 -16.4082 -14.4701 -14.4701 -4.3876 -4.3876 0.3126 0.3126 0.7346 0.7346 1.4894 1.4894 2.4218 2.4218 2.6294 2.6294 3.1161 3.1161 4.2114 4.2114 4.5356 4.5356 4.5714 4.5714 8.2847 8.2847 10.6300 10.6300 11.2942 11.2942 18.4382 18.4382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2036 PWs) bands (ev): -16.5476 -16.5476 -16.3921 -16.3921 -14.4535 -14.4535 -4.3204 -4.3204 0.5447 0.5447 0.8737 0.8737 1.2031 1.2031 2.3970 2.3970 2.5201 2.5201 3.2011 3.2011 4.2626 4.2626 4.4563 4.4563 4.5771 4.5771 8.1987 8.1987 10.5524 10.5524 11.2026 11.2026 18.7969 18.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2029 PWs) bands (ev): -16.5661 -16.5661 -16.3858 -16.3858 -14.4463 -14.4463 -4.2941 -4.2941 0.6402 0.6402 0.9622 0.9622 1.1168 1.1168 2.2389 2.2389 2.6201 2.6201 3.2719 3.2719 4.2929 4.2929 4.3978 4.3978 4.4548 4.4548 8.2217 8.2217 10.5922 10.5922 11.0668 11.0668 18.8299 18.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2020 PWs) bands (ev): -16.4586 -16.4586 -16.4289 -16.4289 -14.4839 -14.4839 -4.4586 -4.4586 0.3782 0.3782 0.7686 0.7686 1.1980 1.1980 2.6239 2.6239 2.7337 2.7337 2.9260 2.9260 4.2747 4.2747 4.4291 4.4291 4.7026 4.7026 8.3712 8.3712 10.7076 10.7076 11.2972 11.2972 18.2851 18.2851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0166 ev ! total energy = -157.41964822 Ry Harris-Foulkes estimate = -157.41964822 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.88749269 Ry hartree contribution = 49.96466830 Ry xc contribution = -31.43856315 Ry ewald contribution = -112.05826068 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BiF3.save init_run : 1.31s CPU 1.78s WALL ( 1 calls) electrons : 32.18s CPU 33.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.10s WALL ( 1 calls) potinit : 0.04s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 26.70s CPU 27.31s WALL ( 10 calls) sum_band : 5.20s CPU 5.30s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.14s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.11s WALL ( 11 calls) newd : 0.10s CPU 0.12s WALL ( 11 calls) mix_rho : 0.05s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 924 calls) cegterg : 26.36s CPU 26.89s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.07s WALL ( 440 calls) addusdens : 0.03s CPU 0.03s WALL ( 10 calls) Called by *egterg: h_psi : 21.70s CPU 22.57s WALL ( 1662 calls) s_psi : 0.28s CPU 0.33s WALL ( 1662 calls) g_psi : 0.02s CPU 0.02s WALL ( 1178 calls) cdiaghg : 3.48s CPU 3.36s WALL ( 1618 calls) cegterg:over : 0.60s CPU 0.54s WALL ( 1178 calls) cegterg:upda : 0.08s CPU 0.16s WALL ( 1178 calls) cegterg:last : 0.06s CPU 0.09s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 21.18s CPU 21.75s WALL ( 1662 calls) h_psi:vnl : 0.52s CPU 0.81s WALL ( 1662 calls) add_vuspsi : 0.19s CPU 0.29s WALL ( 1662 calls) General routines calbec : 0.46s CPU 0.69s WALL ( 2102 calls) fft : 0.21s CPU 0.25s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 25.82s CPU 25.72s WALL ( 179052 calls) interpolate : 0.07s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 24.42s CPU 19.53s WALL ( 179461 calls) PWSCF : 35.76s CPU 39.21s WALL This run was terminated on: 14:26:25 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=