Program PWSCF v.5.1.1 starts on 22Jul2015 at 4:48:54 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 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 81 47 13 3855 1690 250 Max 82 48 14 3860 1712 252 Sum 5197 3013 847 246809 109003 16049 bravais-lattice index = 14 lattice parameter (alat) = 15.2465 a.u. unit-cell volume = 2506.0715 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 15.246476 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 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. # 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 O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 246809 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 109003 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 440, 134) NL pseudopotentials 0.99 Mb ( 220, 296) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3860) G-vector shells 0.01 Mb ( 1081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.60 Mb ( 440, 536) Each subspace H/S matrix 4.38 Mb ( 536, 536) Each matrix 1.21 Mb ( 296, 2, 134) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.99311, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 75.2 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 18.4 secs total energy = -475.82147689 Ry Harris-Foulkes estimate = -479.73057276 Ry estimated scf accuracy < 8.93802111 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.98E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.8 secs total energy = -477.80541363 Ry Harris-Foulkes estimate = -477.86114398 Ry estimated scf accuracy < 0.29484227 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 6.9 total cpu time spent up to now is 53.5 secs total energy = -477.85834476 Ry Harris-Foulkes estimate = -477.89712135 Ry estimated scf accuracy < 0.12262470 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 4.0 total cpu time spent up to now is 65.7 secs total energy = -477.87034210 Ry Harris-Foulkes estimate = -477.87697025 Ry estimated scf accuracy < 0.02088433 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 6.5 total cpu time spent up to now is 85.1 secs total energy = -477.87258818 Ry Harris-Foulkes estimate = -477.87834109 Ry estimated scf accuracy < 0.01082165 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.66E-06, avg # of iterations = 4.3 total cpu time spent up to now is 99.1 secs total energy = -477.87476705 Ry Harris-Foulkes estimate = -477.87619050 Ry estimated scf accuracy < 0.00234684 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 5.1 total cpu time spent up to now is 118.8 secs total energy = -477.87562218 Ry Harris-Foulkes estimate = -477.87632356 Ry estimated scf accuracy < 0.00151328 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 2.0 total cpu time spent up to now is 129.3 secs total energy = -477.87581338 Ry Harris-Foulkes estimate = -477.87580440 Ry estimated scf accuracy < 0.00005119 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-08, avg # of iterations = 4.3 total cpu time spent up to now is 149.8 secs total energy = -477.87598322 Ry Harris-Foulkes estimate = -477.87599014 Ry estimated scf accuracy < 0.00007281 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 159.5 secs total energy = -477.87598016 Ry Harris-Foulkes estimate = -477.87598377 Ry estimated scf accuracy < 0.00005039 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 169.2 secs total energy = -477.87597499 Ry Harris-Foulkes estimate = -477.87598053 Ry estimated scf accuracy < 0.00003880 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 178.8 secs total energy = -477.87597220 Ry Harris-Foulkes estimate = -477.87597569 Ry estimated scf accuracy < 0.00002239 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 192.5 secs total energy = -477.87597587 Ry Harris-Foulkes estimate = -477.87597579 Ry estimated scf accuracy < 0.00000183 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.8 total cpu time spent up to now is 202.7 secs total energy = -477.87597661 Ry Harris-Foulkes estimate = -477.87597593 Ry estimated scf accuracy < 0.00000208 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 213.2 secs total energy = -477.87597751 Ry Harris-Foulkes estimate = -477.87597682 Ry estimated scf accuracy < 0.00000514 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 224.8 secs total energy = -477.87597747 Ry Harris-Foulkes estimate = -477.87597770 Ry estimated scf accuracy < 0.00000873 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 234.4 secs total energy = -477.87597736 Ry Harris-Foulkes estimate = -477.87597750 Ry estimated scf accuracy < 0.00000831 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 244.1 secs total energy = -477.87597767 Ry Harris-Foulkes estimate = -477.87597737 Ry estimated scf accuracy < 0.00000806 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.0 total cpu time spent up to now is 253.7 secs total energy = -477.87597569 Ry Harris-Foulkes estimate = -477.87597769 Ry estimated scf accuracy < 0.00000917 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 1.2 total cpu time spent up to now is 263.5 secs total energy = -477.87597323 Ry Harris-Foulkes estimate = -477.87597590 Ry estimated scf accuracy < 0.00000406 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 4.0 total cpu time spent up to now is 283.0 secs total energy = -477.87597478 Ry Harris-Foulkes estimate = -477.87597710 Ry estimated scf accuracy < 0.00000718 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 4.0 total cpu time spent up to now is 295.1 secs total energy = -477.87597540 Ry Harris-Foulkes estimate = -477.87597525 Ry estimated scf accuracy < 0.00000127 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 306.1 secs total energy = -477.87597505 Ry Harris-Foulkes estimate = -477.87597549 Ry estimated scf accuracy < 0.00000153 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 321.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13635 PWs) bands (ev): -13.5972 -13.5972 -12.6377 -12.6377 -12.4347 -12.4347 -12.4347 -12.4347 -12.4179 -12.4179 -12.3690 -12.3690 -12.3690 -12.3690 -12.3517 -12.3517 -12.2093 -12.2093 -12.2093 -12.2093 -11.6687 -11.6687 -11.6687 -11.6687 -5.1929 -5.1929 -5.1592 -5.1592 -5.1592 -5.1592 -4.4854 -4.4854 -4.4620 -4.4620 -4.4620 -4.4620 -3.9120 -3.9120 -2.5381 -2.5381 -0.2978 -0.2978 -0.2096 -0.2096 0.1435 0.1435 0.1435 0.1435 0.8640 0.8640 1.0338 1.0338 1.1018 1.1018 1.1018 1.1018 1.4450 1.4450 1.4450 1.4450 1.5235 1.5235 1.5235 1.5235 1.7066 1.7066 2.2126 2.2126 2.4014 2.4014 2.4014 2.4014 2.7832 2.7832 2.8558 2.8558 2.8558 2.8558 2.9175 2.9175 2.9175 2.9175 2.9406 2.9406 3.0399 3.0399 3.0399 3.0399 3.0640 3.0640 3.3556 3.3556 3.6093 3.6093 3.6093 3.6093 3.6630 3.6630 3.6630 3.6630 3.9466 3.9466 3.9510 3.9510 3.9510 3.9510 4.1427 4.1427 4.1427 4.1427 4.1434 4.1434 6.4027 6.4027 6.4027 6.4027 7.1809 7.1809 7.3157 7.3157 7.3157 7.3157 7.3276 7.3276 7.6811 7.6811 9.0093 9.0093 9.5763 9.5763 9.5763 9.5764 9.7758 9.7758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 13656 PWs) bands (ev): -13.5241 -13.5241 -12.8456 -12.8456 -12.5111 -12.5111 -12.5083 -12.5083 -12.4874 -12.4874 -12.3507 -12.3507 -12.3395 -12.3395 -12.1468 -12.1468 -12.1207 -12.1207 -12.1027 -12.1027 -11.7168 -11.7168 -11.7148 -11.7148 -5.2873 -5.2873 -5.0801 -5.0801 -5.0597 -5.0597 -4.5798 -4.5798 -4.5624 -4.5624 -4.5191 -4.5191 -3.6411 -3.6411 -2.4932 -2.4932 -0.2546 -0.2546 -0.1701 -0.1701 0.1629 0.1629 0.2173 0.2173 0.7413 0.7413 0.8831 0.8831 0.9438 0.9438 0.9796 0.9796 1.3363 1.3363 1.4302 1.4302 1.4753 1.4753 1.6485 1.6485 1.7834 1.7834 2.0558 2.0558 2.4175 2.4175 2.4413 2.4413 2.4933 2.4933 2.6353 2.6353 2.6772 2.6772 2.8743 2.8743 2.8857 2.8857 3.1247 3.1247 3.1508 3.1508 3.1851 3.1851 3.2715 3.2715 3.3839 3.3839 3.6339 3.6339 3.6786 3.6786 3.7280 3.7280 3.7825 3.7825 3.8984 3.8984 3.9059 3.9059 3.9165 3.9165 4.0418 4.0418 4.0609 4.0609 4.1343 4.1343 6.6024 6.6024 6.7688 6.7688 7.2608 7.2608 7.4043 7.4043 7.4425 7.4425 7.8276 7.8276 7.9312 7.9312 8.9352 8.9352 9.3683 9.3683 9.4699 9.4699 9.7191 9.7191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 13618 PWs) bands (ev): -13.4061 -13.4061 -13.0572 -13.0572 -12.5488 -12.5488 -12.5262 -12.5262 -12.5193 -12.5193 -12.3522 -12.3522 -12.3354 -12.3354 -12.0406 -12.0406 -12.0161 -12.0161 -11.9886 -11.9886 -11.7940 -11.7940 -11.7846 -11.7846 -5.3765 -5.3765 -4.8750 -4.8750 -4.8570 -4.8570 -4.7848 -4.7848 -4.7658 -4.7658 -4.5704 -4.5704 -3.3482 -3.3482 -2.5032 -2.5032 -0.2016 -0.2016 -0.0204 -0.0204 0.2028 0.2028 0.4082 0.4082 0.5780 0.5780 0.7091 0.7091 0.7303 0.7303 0.7734 0.7734 1.0632 1.0632 1.3817 1.3817 1.4545 1.4545 1.7197 1.7197 1.9275 1.9275 1.9730 1.9730 2.3247 2.3247 2.3944 2.3944 2.4781 2.4781 2.7034 2.7034 2.7583 2.7583 2.7944 2.7944 2.8241 2.8241 3.1971 3.1971 3.2185 3.2185 3.2397 3.2397 3.2832 3.2832 3.5010 3.5010 3.5663 3.5663 3.6203 3.6203 3.7385 3.7385 3.7855 3.7855 3.8481 3.8481 3.8650 3.8650 3.9480 3.9480 4.0360 4.0360 4.0743 4.0743 4.1248 4.1248 6.7804 6.7804 7.2563 7.2563 7.2575 7.2575 7.4249 7.4249 7.7663 7.7663 8.4568 8.4568 8.5448 8.5448 8.9091 8.9091 8.9163 8.9163 9.2916 9.2916 9.3724 9.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 13656 PWs) bands (ev): -13.5241 -13.5241 -12.8456 -12.8456 -12.5111 -12.5111 -12.5083 -12.5083 -12.4874 -12.4874 -12.3507 -12.3507 -12.3395 -12.3395 -12.1468 -12.1468 -12.1207 -12.1207 -12.1027 -12.1027 -11.7168 -11.7168 -11.7148 -11.7148 -5.2873 -5.2873 -5.0801 -5.0801 -5.0597 -5.0597 -4.5798 -4.5798 -4.5624 -4.5624 -4.5191 -4.5191 -3.6411 -3.6411 -2.4932 -2.4932 -0.2546 -0.2546 -0.1701 -0.1701 0.1629 0.1629 0.2173 0.2173 0.7413 0.7413 0.8831 0.8831 0.9438 0.9438 0.9796 0.9796 1.3363 1.3363 1.4302 1.4302 1.4753 1.4753 1.6485 1.6485 1.7834 1.7834 2.0558 2.0558 2.4175 2.4175 2.4413 2.4413 2.4933 2.4933 2.6353 2.6353 2.6772 2.6772 2.8743 2.8743 2.8857 2.8857 3.1247 3.1247 3.1508 3.1508 3.1851 3.1851 3.2715 3.2715 3.3839 3.3839 3.6339 3.6339 3.6786 3.6786 3.7280 3.7280 3.7825 3.7825 3.8984 3.8984 3.9059 3.9059 3.9165 3.9165 4.0418 4.0418 4.0609 4.0609 4.1343 4.1343 6.6024 6.6024 6.7688 6.7688 7.2608 7.2608 7.4043 7.4043 7.4425 7.4425 7.8276 7.8276 7.9312 7.9312 8.9352 8.9352 9.3683 9.3683 9.4699 9.4699 9.7191 9.7191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 13640 PWs) bands (ev): -13.4966 -13.4966 -12.8715 -12.8715 -12.5937 -12.5937 -12.5929 -12.5929 -12.4210 -12.4210 -12.3700 -12.3700 -12.1894 -12.1894 -12.1871 -12.1871 -12.1338 -12.1338 -12.0467 -12.0467 -11.7531 -11.7531 -11.7129 -11.7129 -5.1846 -5.1846 -5.1272 -5.1272 -5.1115 -5.1115 -4.6746 -4.6746 -4.5268 -4.5268 -4.5137 -4.5137 -3.5323 -3.5323 -2.5091 -2.5091 -0.2412 -0.2412 -0.1606 -0.1606 0.1363 0.1363 0.2674 0.2674 0.7359 0.7359 0.8100 0.8100 0.9293 0.9293 0.9748 0.9748 1.3338 1.3338 1.4573 1.4573 1.5646 1.5646 1.6311 1.6311 1.7959 1.7959 2.0164 2.0164 2.2043 2.2043 2.2240 2.2240 2.4320 2.4320 2.5484 2.5484 2.6170 2.6170 2.9772 2.9772 3.1121 3.1121 3.1391 3.1391 3.1609 3.1609 3.2437 3.2437 3.3098 3.3098 3.5283 3.5283 3.5702 3.5702 3.6474 3.6474 3.7379 3.7379 3.7843 3.7843 3.8223 3.8223 3.8238 3.8238 3.9696 3.9696 3.9740 3.9740 4.1647 4.1647 4.1671 4.1671 6.6913 6.6913 6.9221 6.9221 7.2401 7.2401 7.4182 7.4182 7.5531 7.5531 7.9070 7.9070 8.0212 8.0212 8.7995 8.7995 9.2402 9.2402 9.6120 9.6120 9.6739 9.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 13632 PWs) bands (ev): -13.3598 -13.3598 -13.0798 -13.0798 -12.6927 -12.6927 -12.6191 -12.6191 -12.4073 -12.4073 -12.3090 -12.3090 -12.2164 -12.2164 -12.1332 -12.1332 -11.9994 -11.9994 -11.9281 -11.9281 -11.8360 -11.8360 -11.7885 -11.7885 -5.2776 -5.2776 -4.9956 -4.9956 -4.9551 -4.9551 -4.8081 -4.8081 -4.6463 -4.6463 -4.5951 -4.5951 -3.1698 -3.1698 -2.6022 -2.6022 -0.1779 -0.1779 -0.0692 -0.0692 0.2659 0.2659 0.3913 0.3913 0.6221 0.6221 0.6859 0.6859 0.7572 0.7572 0.8723 0.8723 1.0635 1.0635 1.3057 1.3057 1.4223 1.4223 1.6936 1.6936 1.8924 1.8924 1.9826 1.9826 2.0141 2.0141 2.1728 2.1728 2.4379 2.4379 2.6027 2.6027 2.7549 2.7549 2.9106 2.9106 3.1302 3.1302 3.1704 3.1704 3.2512 3.2512 3.3160 3.3160 3.3881 3.3881 3.4226 3.4226 3.5497 3.5497 3.6450 3.6450 3.7357 3.7357 3.7536 3.7536 3.8122 3.8122 3.8777 3.8777 3.9279 3.9279 4.0023 4.0023 4.1445 4.1445 4.1797 4.1797 6.9856 6.9856 7.2937 7.2937 7.3548 7.3548 7.4954 7.4954 7.9838 7.9838 8.2299 8.2299 8.4978 8.4978 8.7610 8.7610 8.9374 8.9374 9.2678 9.2678 9.4417 9.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 13609 PWs) bands (ev): -13.4163 -13.4163 -13.0075 -13.0075 -12.6947 -12.6947 -12.5517 -12.5517 -12.4356 -12.4356 -12.3058 -12.3058 -12.2057 -12.2057 -12.1890 -12.1890 -12.0480 -12.0480 -11.9541 -11.9541 -11.7910 -11.7910 -11.7694 -11.7694 -5.3003 -5.3003 -5.0704 -5.0704 -4.8736 -4.8736 -4.7673 -4.7673 -4.6158 -4.6158 -4.6075 -4.6075 -3.3158 -3.3158 -2.5381 -2.5381 -0.1982 -0.1982 -0.0799 -0.0799 0.2284 0.2284 0.3191 0.3191 0.6281 0.6281 0.7441 0.7441 0.7867 0.7867 0.9242 0.9242 1.1181 1.1181 1.3298 1.3298 1.4069 1.4069 1.7243 1.7243 1.9077 1.9077 1.9570 1.9570 2.1597 2.1597 2.2350 2.2350 2.4792 2.4792 2.6237 2.6237 2.7146 2.7146 2.9419 2.9419 3.0071 3.0071 3.1686 3.1686 3.1778 3.1778 3.2641 3.2641 3.4024 3.4024 3.4754 3.4754 3.6172 3.6172 3.6237 3.6237 3.7015 3.7015 3.7982 3.7982 3.8205 3.8205 3.8419 3.8419 3.9302 3.9302 4.0018 4.0018 4.0920 4.0920 4.1677 4.1677 6.9053 6.9053 7.1159 7.1159 7.3797 7.3797 7.4696 7.4696 7.7857 7.7857 8.1798 8.1798 8.3410 8.3410 8.6944 8.6944 9.1188 9.1188 9.3859 9.3859 9.5086 9.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 13618 PWs) bands (ev): -13.4061 -13.4061 -13.0572 -13.0572 -12.5488 -12.5488 -12.5262 -12.5262 -12.5193 -12.5193 -12.3522 -12.3522 -12.3354 -12.3354 -12.0406 -12.0406 -12.0161 -12.0161 -11.9886 -11.9886 -11.7940 -11.7940 -11.7846 -11.7846 -5.3765 -5.3765 -4.8750 -4.8750 -4.8570 -4.8570 -4.7848 -4.7848 -4.7658 -4.7658 -4.5705 -4.5705 -3.3482 -3.3482 -2.5032 -2.5032 -0.2016 -0.2016 -0.0204 -0.0204 0.2028 0.2028 0.4082 0.4082 0.5780 0.5780 0.7091 0.7091 0.7303 0.7303 0.7734 0.7734 1.0632 1.0632 1.3817 1.3817 1.4545 1.4545 1.7197 1.7197 1.9275 1.9275 1.9730 1.9730 2.3247 2.3247 2.3944 2.3944 2.4781 2.4781 2.7034 2.7034 2.7583 2.7583 2.7944 2.7944 2.8241 2.8241 3.1971 3.1971 3.2185 3.2185 3.2397 3.2397 3.2832 3.2832 3.5010 3.5010 3.5663 3.5663 3.6203 3.6203 3.7385 3.7385 3.7855 3.7855 3.8481 3.8481 3.8650 3.8650 3.9480 3.9480 4.0360 4.0360 4.0743 4.0743 4.1248 4.1248 6.7804 6.7804 7.2563 7.2563 7.2575 7.2575 7.4249 7.4249 7.7663 7.7663 8.4568 8.4568 8.5448 8.5448 8.9091 8.9091 8.9163 8.9163 9.2916 9.2916 9.3724 9.3724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 13632 PWs) bands (ev): -13.3598 -13.3598 -13.0798 -13.0798 -12.6927 -12.6927 -12.6191 -12.6191 -12.4073 -12.4073 -12.3090 -12.3090 -12.2164 -12.2164 -12.1332 -12.1332 -11.9994 -11.9994 -11.9281 -11.9281 -11.8360 -11.8360 -11.7885 -11.7885 -5.2776 -5.2776 -4.9956 -4.9956 -4.9551 -4.9551 -4.8081 -4.8081 -4.6463 -4.6463 -4.5951 -4.5951 -3.1698 -3.1698 -2.6022 -2.6022 -0.1779 -0.1779 -0.0692 -0.0692 0.2659 0.2659 0.3913 0.3913 0.6221 0.6221 0.6859 0.6859 0.7572 0.7572 0.8723 0.8723 1.0635 1.0635 1.3057 1.3057 1.4223 1.4223 1.6936 1.6936 1.8924 1.8924 1.9826 1.9826 2.0141 2.0141 2.1728 2.1728 2.4379 2.4379 2.6027 2.6027 2.7549 2.7549 2.9106 2.9106 3.1302 3.1302 3.1704 3.1704 3.2512 3.2512 3.3160 3.3161 3.3881 3.3881 3.4226 3.4226 3.5497 3.5497 3.6450 3.6450 3.7357 3.7357 3.7536 3.7536 3.8122 3.8122 3.8777 3.8777 3.9279 3.9279 4.0023 4.0023 4.1445 4.1445 4.1797 4.1797 6.9856 6.9856 7.2937 7.2937 7.3548 7.3548 7.4954 7.4954 7.9838 7.9838 8.2299 8.2299 8.4978 8.4978 8.7610 8.7610 8.9374 8.9374 9.2678 9.2678 9.4417 9.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 13632 PWs) bands (ev): -13.2254 -13.2254 -13.2254 -13.2254 -12.6698 -12.6698 -12.6698 -12.6698 -12.3983 -12.3983 -12.3983 -12.3983 -12.0988 -12.0988 -12.0988 -12.0988 -11.9501 -11.9501 -11.9501 -11.9501 -11.8423 -11.8423 -11.8423 -11.8423 -5.0633 -5.0633 -5.0633 -5.0633 -5.0152 -5.0152 -5.0152 -5.0152 -4.5791 -4.5791 -4.5791 -4.5791 -2.8502 -2.8502 -2.8502 -2.8502 -0.1388 -0.1388 -0.1388 -0.1388 0.4025 0.4025 0.4025 0.4025 0.6562 0.6562 0.6562 0.6562 0.7743 0.7743 0.7743 0.7743 1.1441 1.1441 1.1441 1.1441 1.6512 1.6512 1.6512 1.6512 1.8052 1.8052 1.8052 1.8052 2.0769 2.0769 2.0769 2.0769 2.2974 2.2974 2.2974 2.2974 2.9744 2.9744 2.9744 2.9744 3.1612 3.1612 3.1612 3.1612 3.2472 3.2472 3.2472 3.2472 3.4987 3.4987 3.4987 3.4987 3.5854 3.5854 3.5854 3.5854 3.7123 3.7123 3.7123 3.7123 3.8619 3.8619 3.8619 3.8619 3.9945 3.9945 3.9945 3.9945 4.2095 4.2095 4.2095 4.2095 7.2088 7.2088 7.2088 7.2088 7.3959 7.3959 7.3959 7.3959 8.4328 8.4328 8.4328 8.4328 8.5882 8.5882 8.5882 8.5882 9.0665 9.0665 9.0665 9.0665 9.3399 9.3399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 13632 PWs) bands (ev): -13.3598 -13.3598 -13.0798 -13.0798 -12.6927 -12.6927 -12.6191 -12.6191 -12.4073 -12.4073 -12.3090 -12.3090 -12.2164 -12.2164 -12.1332 -12.1332 -11.9994 -11.9994 -11.9281 -11.9281 -11.8360 -11.8360 -11.7885 -11.7885 -5.2776 -5.2776 -4.9956 -4.9956 -4.9551 -4.9551 -4.8081 -4.8081 -4.6463 -4.6463 -4.5951 -4.5951 -3.1698 -3.1698 -2.6022 -2.6022 -0.1779 -0.1779 -0.0692 -0.0692 0.2659 0.2659 0.3913 0.3913 0.6221 0.6221 0.6859 0.6859 0.7572 0.7572 0.8723 0.8723 1.0635 1.0635 1.3057 1.3057 1.4223 1.4223 1.6936 1.6936 1.8924 1.8924 1.9826 1.9826 2.0141 2.0141 2.1728 2.1728 2.4379 2.4379 2.6027 2.6027 2.7549 2.7549 2.9106 2.9106 3.1302 3.1302 3.1704 3.1704 3.2512 3.2512 3.3160 3.3160 3.3881 3.3881 3.4226 3.4226 3.5497 3.5497 3.6450 3.6450 3.7357 3.7357 3.7536 3.7536 3.8122 3.8122 3.8777 3.8777 3.9279 3.9279 4.0023 4.0023 4.1445 4.1445 4.1797 4.1797 6.9856 6.9856 7.2937 7.2937 7.3548 7.3548 7.4954 7.4954 7.9838 7.9838 8.2299 8.2299 8.4978 8.4978 8.7610 8.7610 8.9374 8.9374 9.2678 9.2678 9.4417 9.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 13609 PWs) bands (ev): -13.4163 -13.4163 -13.0075 -13.0075 -12.6947 -12.6947 -12.5517 -12.5517 -12.4356 -12.4356 -12.3058 -12.3058 -12.2057 -12.2057 -12.1890 -12.1890 -12.0480 -12.0480 -11.9541 -11.9541 -11.7910 -11.7910 -11.7694 -11.7694 -5.3003 -5.3003 -5.0704 -5.0704 -4.8736 -4.8736 -4.7673 -4.7673 -4.6158 -4.6158 -4.6075 -4.6075 -3.3158 -3.3158 -2.5381 -2.5381 -0.1982 -0.1982 -0.0799 -0.0799 0.2284 0.2284 0.3191 0.3191 0.6281 0.6281 0.7441 0.7441 0.7867 0.7867 0.9242 0.9242 1.1181 1.1181 1.3298 1.3298 1.4069 1.4069 1.7243 1.7243 1.9077 1.9077 1.9570 1.9570 2.1597 2.1597 2.2350 2.2350 2.4792 2.4792 2.6237 2.6237 2.7146 2.7146 2.9419 2.9419 3.0071 3.0071 3.1686 3.1686 3.1778 3.1778 3.2641 3.2641 3.4024 3.4024 3.4754 3.4754 3.6172 3.6172 3.6237 3.6237 3.7015 3.7015 3.7982 3.7982 3.8205 3.8205 3.8419 3.8419 3.9302 3.9302 4.0018 4.0018 4.0920 4.0920 4.1677 4.1677 6.9053 6.9053 7.1159 7.1159 7.3797 7.3797 7.4696 7.4696 7.7857 7.7857 8.1798 8.1798 8.3410 8.3410 8.6944 8.6944 9.1188 9.1188 9.3859 9.3859 9.5086 9.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 13676 PWs) bands (ev): -13.2226 -13.2226 -13.2208 -13.2208 -12.7103 -12.7103 -12.6930 -12.6930 -12.3194 -12.3194 -12.3109 -12.3109 -12.1919 -12.1919 -12.1638 -12.1638 -11.9211 -11.9211 -11.9174 -11.9174 -11.8575 -11.8574 -11.8406 -11.8406 -5.1664 -5.1664 -5.1604 -5.1604 -4.8428 -4.8428 -4.8263 -4.8263 -4.6637 -4.6637 -4.6637 -4.6637 -2.8491 -2.8491 -2.8423 -2.8423 -0.1164 -0.1164 -0.1077 -0.1077 0.3477 0.3477 0.4879 0.4879 0.5431 0.5431 0.6752 0.6752 0.7880 0.7880 0.8940 0.8940 0.9781 0.9781 1.2451 1.2451 1.3532 1.3532 1.4071 1.4071 1.9961 1.9961 2.0109 2.0109 2.0114 2.0114 2.0319 2.0319 2.6110 2.6110 2.6368 2.6368 2.7779 2.7779 2.8145 2.8145 3.1740 3.1740 3.1758 3.1758 3.2353 3.2353 3.2985 3.2985 3.3615 3.3615 3.5057 3.5057 3.5774 3.5774 3.6325 3.6325 3.6829 3.6829 3.7224 3.7224 3.8626 3.8626 3.8744 3.8744 3.9457 3.9457 3.9557 3.9557 4.1858 4.1858 4.1861 4.1861 7.1688 7.1688 7.2825 7.2825 7.5916 7.5916 7.5927 7.5927 8.0099 8.0100 8.2957 8.2957 8.5375 8.5375 8.6191 8.6191 9.0708 9.0708 9.1844 9.1844 9.5025 9.5025 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4104 ev ! total energy = -477.87597550 Ry Harris-Foulkes estimate = -477.87597551 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.32830266 Ry hartree contribution = 179.94132223 Ry xc contribution = -110.99439730 Ry ewald contribution = -311.49459778 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file Bi2O3.save init_run : 5.56s CPU 5.79s WALL ( 1 calls) electrons : 303.86s CPU 314.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.79s CPU 4.95s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 261.03s CPU 269.58s WALL ( 24 calls) sum_band : 39.50s CPU 40.96s WALL ( 24 calls) v_of_rho : 0.50s CPU 0.51s WALL ( 25 calls) v_h : 0.03s CPU 0.04s WALL ( 25 calls) v_xc : 0.47s CPU 0.46s WALL ( 25 calls) newd : 2.12s CPU 2.12s WALL ( 25 calls) mix_rho : 0.38s CPU 0.39s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.23s WALL ( 637 calls) cegterg : 257.10s CPU 265.63s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.74s WALL ( 312 calls) addusdens : 0.90s CPU 0.90s WALL ( 24 calls) Called by *egterg: h_psi : 183.38s CPU 190.24s WALL ( 1231 calls) s_psi : 5.15s CPU 5.16s WALL ( 1231 calls) g_psi : 0.20s CPU 0.20s WALL ( 906 calls) cdiaghg : 49.32s CPU 49.18s WALL ( 1218 calls) cegterg:over : 9.17s CPU 8.95s WALL ( 906 calls) cegterg:upda : 2.83s CPU 3.07s WALL ( 906 calls) cegterg:last : 1.33s CPU 1.42s WALL ( 312 calls) Called by h_psi: h_psi:vloc : 171.57s CPU 177.67s WALL ( 1231 calls) h_psi:vnl : 11.67s CPU 12.40s WALL ( 1231 calls) add_vuspsi : 4.82s CPU 5.33s WALL ( 1231 calls) General routines calbec : 9.57s CPU 9.80s WALL ( 1543 calls) fft : 1.35s CPU 1.39s WALL ( 759 calls) ffts : 0.21s CPU 0.18s WALL ( 196 calls) fftw : 204.68s CPU 204.36s WALL ( 501792 calls) interpolate : 0.50s CPU 0.50s WALL ( 196 calls) Parallel routines fft_scatter : 196.33s CPU 137.02s WALL ( 502747 calls) PWSCF : 5m15.37s CPU 5m29.41s WALL This run was terminated on: 4:54:24 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=