Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 175 70 19 31125 7934 1121 Max 176 71 20 31142 7987 1135 Sum 6331 2539 685 1120855 286315 40637 bravais-lattice index = 14 lattice parameter (alat) = 14.1692 a.u. unit-cell volume = 6793.3585 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.169165 celldm(2)= 1.000000 celldm(3)= 2.757535 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.757535 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.362643 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Bi 15.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1208809), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.1208809), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.1208809), wk = 0.0740741 k( 7) = ( 0.0000000 -0.3849002 0.1208809), wk = 0.2222222 k( 8) = ( -0.3333333 -0.5773503 0.1208809), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 1120855 G-vectors FFT dimensions: ( 100, 100, 270) Smooth grid: 286315 G-vectors FFT dimensions: ( 64, 64, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.02 Mb ( 2022, 260) NL pseudopotentials 12.59 Mb ( 1011, 816) Each V/rho on FFT grid 1.22 Mb ( 80000) Each G-vector array 0.24 Mb ( 31134) G-vector shells 0.10 Mb ( 13594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 32.09 Mb ( 2022, 1040) Each subspace H/S matrix 1.03 Mb ( 260, 260) Each matrix 6.47 Mb ( 816, 2, 260) Arrays for rho mixing 9.77 Mb ( 80000, 8) Initial potential from superposition of free atoms starting charge 215.99343, renormalised to 216.00000 Starting wfc are 252 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 15.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 2.8 total cpu time spent up to now is 92.8 secs total energy = -1529.75318624 Ry Harris-Foulkes estimate = -1530.54013532 Ry estimated scf accuracy < 1.02647390 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 5.6 total cpu time spent up to now is 144.2 secs total energy = -1529.72116827 Ry Harris-Foulkes estimate = -1530.85746878 Ry estimated scf accuracy < 2.72753029 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 6.4 total cpu time spent up to now is 194.0 secs total energy = -1530.14716380 Ry Harris-Foulkes estimate = -1530.37279762 Ry estimated scf accuracy < 1.00765151 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 7.1 total cpu time spent up to now is 235.3 secs total energy = -1530.27026671 Ry Harris-Foulkes estimate = -1530.29874899 Ry estimated scf accuracy < 0.12853151 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-05, avg # of iterations = 6.0 total cpu time spent up to now is 275.4 secs total energy = -1530.28349255 Ry Harris-Foulkes estimate = -1530.28439219 Ry estimated scf accuracy < 0.00253995 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.18E-06, avg # of iterations = 15.0 total cpu time spent up to now is 348.4 secs total energy = -1530.28408655 Ry Harris-Foulkes estimate = -1530.28424419 Ry estimated scf accuracy < 0.00032445 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 4.4 total cpu time spent up to now is 391.5 secs total energy = -1530.28413818 Ry Harris-Foulkes estimate = -1530.28426160 Ry estimated scf accuracy < 0.00035457 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 427.3 secs total energy = -1530.28419738 Ry Harris-Foulkes estimate = -1530.28419972 Ry estimated scf accuracy < 0.00000648 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 3.0 total cpu time spent up to now is 467.6 secs total energy = -1530.28419906 Ry Harris-Foulkes estimate = -1530.28419930 Ry estimated scf accuracy < 0.00000058 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 2.0 total cpu time spent up to now is 506.0 secs total energy = -1530.28419918 Ry Harris-Foulkes estimate = -1530.28419919 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 2.1 total cpu time spent up to now is 546.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35845 PWs) bands (ev): -20.2530 -20.2530 -20.2529 -20.2529 -20.2514 -20.2514 -20.2514 -20.2514 -20.2276 -20.2276 -20.2276 -20.2276 -20.2258 -20.2258 -20.2251 -20.2251 -20.2234 -20.2234 -20.2234 -20.2234 -20.2184 -20.2184 -20.2160 -20.2160 -17.2769 -17.2769 -17.2769 -17.2769 -17.2760 -17.2760 -17.2760 -17.2760 -17.2623 -17.2623 -17.2623 -17.2623 -17.2504 -17.2504 -17.2503 -17.2503 -17.2503 -17.2503 -17.2494 -17.2494 -17.2494 -17.2494 -17.2471 -17.2471 -17.2459 -17.2459 -17.2448 -17.2448 -17.2346 -17.2346 -17.2346 -17.2346 -17.2325 -17.2325 -17.2261 -17.2261 -9.1419 -9.1419 -8.9828 -8.9828 -8.9266 -8.9266 -8.1681 -8.1681 -8.0750 -8.0750 -8.0603 -8.0603 -8.0336 -8.0336 -8.0246 -8.0246 -8.0240 -8.0240 -7.7490 -7.7490 -7.6318 -7.6318 -7.6282 -7.6282 -7.6151 -7.6151 -7.6136 -7.6136 -7.4994 -7.4994 -7.4842 -7.4842 -7.4496 -7.4496 -7.4405 -7.4405 -6.3366 -6.3366 -6.3360 -6.3360 -6.3333 -6.3333 -5.3983 -5.3983 -5.1107 -5.1107 -5.0420 -5.0420 -0.3651 -0.3651 -0.1303 -0.1303 -0.1132 -0.1132 -0.0433 -0.0433 0.1308 0.1308 0.2420 0.2420 0.2508 0.2508 0.2799 0.2799 0.3419 0.3419 0.4699 0.4699 0.6467 0.6467 0.6882 0.6882 0.7321 0.7321 0.8951 0.8951 0.9516 0.9516 0.9648 0.9648 1.0872 1.0872 1.2488 1.2488 1.3064 1.3064 1.6241 1.6241 1.6656 1.6656 1.7126 1.7126 1.7846 1.7846 1.9368 1.9368 1.9404 1.9404 2.1612 2.1612 2.2068 2.2068 2.4134 2.4134 2.4148 2.4148 2.4759 2.4759 2.5178 2.5178 2.5563 2.5563 2.6548 2.6548 2.6710 2.6710 2.7751 2.7751 2.9574 2.9574 2.9652 2.9652 2.9710 2.9710 3.0020 3.0020 3.0221 3.0221 3.1113 3.1113 3.2411 3.2411 3.2480 3.2480 3.4296 3.4296 3.4399 3.4399 3.4453 3.4453 3.5340 3.5340 3.5795 3.5795 3.6453 3.6453 3.6927 3.6927 3.7775 3.7775 3.7889 3.7889 4.0895 4.0895 4.0898 4.0898 5.0495 5.0495 5.1447 5.1447 5.2400 5.2400 5.9439 5.9439 6.2931 6.2931 6.3373 6.3373 6.5710 6.5710 6.6957 6.6957 6.7582 6.7582 6.8202 6.8202 6.8293 6.8293 6.9015 6.9015 7.0418 7.0418 7.5908 7.5908 7.6424 7.6424 7.7053 7.7053 7.7235 7.7235 7.7892 7.7892 9.2301 9.2301 9.5708 9.5708 9.7545 9.7545 10.4040 10.4040 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1209 ( 35856 PWs) bands (ev): -20.2529 -20.2529 -20.2529 -20.2529 -20.2514 -20.2514 -20.2514 -20.2514 -20.2276 -20.2276 -20.2276 -20.2276 -20.2258 -20.2258 -20.2251 -20.2251 -20.2234 -20.2234 -20.2234 -20.2234 -20.2184 -20.2184 -20.2160 -20.2160 -17.2769 -17.2769 -17.2769 -17.2769 -17.2760 -17.2760 -17.2760 -17.2760 -17.2623 -17.2623 -17.2623 -17.2623 -17.2504 -17.2504 -17.2503 -17.2503 -17.2503 -17.2503 -17.2494 -17.2494 -17.2494 -17.2494 -17.2471 -17.2471 -17.2459 -17.2459 -17.2448 -17.2448 -17.2346 -17.2346 -17.2346 -17.2346 -17.2325 -17.2325 -17.2261 -17.2261 -9.1321 -9.1321 -9.0258 -9.0258 -8.8859 -8.8859 -8.2260 -8.2260 -8.0749 -8.0749 -8.0603 -8.0603 -8.0336 -8.0336 -8.0246 -8.0246 -7.9294 -7.9294 -7.7944 -7.7944 -7.6332 -7.6332 -7.6269 -7.6269 -7.6167 -7.6167 -7.6121 -7.6121 -7.4992 -7.4992 -7.4840 -7.4840 -7.4499 -7.4499 -7.4407 -7.4407 -6.3373 -6.3373 -6.3349 -6.3349 -6.3338 -6.3338 -5.3609 -5.3609 -5.1977 -5.1977 -4.9912 -4.9912 -0.3529 -0.3529 -0.1770 -0.1770 -0.1013 -0.1013 -0.0102 -0.0102 0.0757 0.0757 0.2246 0.2246 0.2587 0.2587 0.3460 0.3460 0.3926 0.3926 0.4498 0.4498 0.6535 0.6535 0.7148 0.7148 0.7208 0.7208 0.8925 0.8925 0.8945 0.8945 0.9176 0.9176 1.0309 1.0309 1.1993 1.1993 1.4086 1.4086 1.5917 1.5917 1.7025 1.7025 1.7985 1.7985 1.8364 1.8364 1.9240 1.9240 2.0243 2.0243 2.1351 2.1351 2.2453 2.2453 2.3509 2.3509 2.4080 2.4080 2.4338 2.4338 2.4770 2.4770 2.5120 2.5120 2.5872 2.5872 2.6223 2.6223 2.7854 2.7854 2.8827 2.8827 2.9816 2.9816 2.9956 2.9956 3.0257 3.0257 3.0367 3.0367 3.0899 3.0899 3.2330 3.2330 3.3520 3.3520 3.4362 3.4362 3.4577 3.4577 3.5120 3.5120 3.5264 3.5264 3.5980 3.5980 3.6542 3.6542 3.7022 3.7022 3.7682 3.7682 3.7721 3.7721 4.0630 4.0630 4.0971 4.0971 5.0453 5.0453 5.0890 5.0890 5.2496 5.2496 6.0090 6.0090 6.1525 6.1525 6.4572 6.4572 6.5765 6.5765 6.6891 6.6891 6.7173 6.7173 6.7431 6.7431 6.7496 6.7496 6.9620 6.9620 7.2434 7.2434 7.5108 7.5108 7.6023 7.6023 7.6797 7.6797 7.7760 7.7760 7.8021 7.8021 9.2517 9.2517 9.5405 9.5405 9.7681 9.7681 10.4368 10.4368 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.0000 ( 35780 PWs) bands (ev): -20.2530 -20.2530 -20.2530 -20.2530 -20.2514 -20.2514 -20.2514 -20.2514 -20.2276 -20.2276 -20.2276 -20.2276 -20.2257 -20.2257 -20.2253 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1.0608 1.1889 1.1889 1.2385 1.2385 1.3885 1.3885 1.4858 1.4858 1.5571 1.5571 1.6408 1.6408 1.7809 1.7809 1.8857 1.8857 1.9434 1.9434 2.0506 2.0506 2.1169 2.1169 2.1750 2.1750 2.2497 2.2497 2.2755 2.2755 2.3710 2.3710 2.4460 2.4460 2.4959 2.4959 2.5596 2.5596 2.6060 2.6060 2.6832 2.6832 2.7243 2.7243 2.8000 2.8000 2.8408 2.8408 2.9347 2.9347 2.9931 2.9931 3.0520 3.0520 3.1077 3.1077 3.1794 3.1794 3.2169 3.2169 3.2947 3.2947 3.3367 3.3367 3.4329 3.4329 3.5120 3.5120 3.5663 3.5663 3.6743 3.6743 3.7951 3.7951 3.8697 3.8697 3.9897 3.9897 4.0702 4.0702 5.4207 5.4207 5.5321 5.5321 5.5628 5.5628 5.8332 5.8332 6.0125 6.0125 6.0982 6.0982 6.8342 6.8342 6.9068 6.9068 6.9752 6.9752 7.0209 7.0209 7.0658 7.0658 7.1374 7.1374 7.1942 7.1942 7.2844 7.2844 7.3860 7.3860 7.4408 7.4408 7.6064 7.6064 7.7692 7.7692 9.0853 9.0853 9.5798 9.5798 9.7049 9.7049 9.8705 9.8705 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849 0.1209 ( 35787 PWs) bands (ev): -20.2530 -20.2530 -20.2530 -20.2530 -20.2514 -20.2514 -20.2514 -20.2514 -20.2276 -20.2276 -20.2276 -20.2276 -20.2257 -20.2257 -20.2253 -20.2253 -20.2234 -20.2234 -20.2234 -20.2234 -20.2178 -20.2178 -20.2164 -20.2164 -17.2771 -17.2771 -17.2771 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1.8793 1.8793 1.9335 1.9335 2.0687 2.0687 2.1095 2.1095 2.1635 2.1635 2.2058 2.2058 2.2991 2.2991 2.3834 2.3834 2.4335 2.4335 2.4892 2.4892 2.5246 2.5246 2.5883 2.5883 2.6930 2.6930 2.7716 2.7716 2.7947 2.7947 2.8577 2.8577 2.9265 2.9265 2.9680 2.9680 3.0513 3.0513 3.1144 3.1144 3.1467 3.1467 3.2334 3.2334 3.2903 3.2903 3.3394 3.3394 3.4187 3.4187 3.4986 3.4986 3.6017 3.6017 3.6985 3.6985 3.8341 3.8341 3.8887 3.8887 3.9760 3.9760 4.0322 4.0322 5.4384 5.4384 5.4822 5.4822 5.5717 5.5717 5.8637 5.8637 5.9798 5.9798 6.1081 6.1081 6.7905 6.7905 6.8677 6.8677 6.9902 6.9902 7.0392 7.0392 7.0860 7.0860 7.1287 7.1287 7.2430 7.2430 7.2989 7.2989 7.4136 7.4136 7.4834 7.4834 7.5656 7.5656 7.7225 7.7225 9.1356 9.1356 9.3654 9.3654 9.8357 9.8357 9.9505 9.9506 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5774-0.0000 ( 35817 PWs) bands (ev): -20.2530 -20.2530 -20.2529 -20.2529 -20.2514 -20.2514 -20.2514 -20.2514 -20.2276 -20.2276 -20.2275 -20.2275 -20.2256 -20.2256 -20.2254 -20.2254 -20.2234 -20.2234 -20.2234 -20.2234 -20.2172 -20.2172 -20.2170 -20.2170 -17.2776 -17.2776 -17.2768 -17.2768 -17.2766 -17.2766 -17.2762 -17.2762 -17.2628 -17.2628 -17.2624 -17.2624 -17.2516 -17.2516 -17.2505 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2.4728 2.4728 2.4818 2.4818 2.6135 2.6135 2.6820 2.6820 2.7408 2.7408 2.7438 2.7438 2.8183 2.8183 2.8426 2.8426 2.9051 2.9051 2.9950 2.9950 3.0623 3.0623 3.0765 3.0765 3.1573 3.1573 3.2068 3.2068 3.2683 3.2683 3.3654 3.3654 3.4515 3.4515 3.4662 3.4662 3.5360 3.5360 3.5921 3.5921 3.6262 3.6262 3.9190 3.9190 3.9569 3.9569 4.0004 4.0004 5.5561 5.5561 5.5871 5.5871 5.6482 5.6482 5.7849 5.7849 5.8285 5.8285 5.8770 5.8770 6.7965 6.7965 6.9037 6.9037 6.9051 6.9051 7.0719 7.0719 7.1397 7.1397 7.1769 7.1769 7.2401 7.2401 7.2682 7.2682 7.2965 7.2965 7.5418 7.5418 7.5969 7.5969 7.6155 7.6155 9.1102 9.1102 9.1175 9.1176 9.1387 9.1387 9.5013 9.5013 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.8605 2.9752 2.9752 3.0870 3.0870 3.0960 3.0960 3.1697 3.1697 3.2311 3.2311 3.3052 3.3052 3.3637 3.3637 3.4327 3.4327 3.4578 3.4578 3.5791 3.5791 3.6264 3.6264 3.7217 3.7217 3.8515 3.8515 3.8876 3.8876 3.9453 3.9453 5.5836 5.5836 5.6208 5.6208 5.6696 5.6696 5.7676 5.7676 5.8062 5.8062 5.8651 5.8651 6.7872 6.7872 6.8941 6.8941 6.9295 6.9295 7.1087 7.1087 7.1178 7.1178 7.1482 7.1482 7.2306 7.2306 7.2404 7.2404 7.3386 7.3386 7.5648 7.5648 7.5777 7.5777 7.6101 7.6101 9.1830 9.1830 9.1994 9.1994 9.2098 9.2098 9.3089 9.3089 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 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3.4011 3.5306 3.5306 3.5922 3.5922 3.6860 3.6860 3.8074 3.8074 3.8807 3.8807 4.0019 4.0019 4.0529 4.0529 5.4035 5.4035 5.5225 5.5225 5.5814 5.5814 5.8465 5.8465 5.9613 5.9613 6.1261 6.1261 6.7968 6.7968 6.8532 6.8532 6.9862 6.9862 7.0390 7.0390 7.0916 7.0916 7.1488 7.1488 7.1996 7.1996 7.3374 7.3374 7.4043 7.4043 7.4746 7.4746 7.6012 7.6012 7.6966 7.6966 9.1325 9.1325 9.3755 9.3755 9.8555 9.8555 9.9440 9.9441 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 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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 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 =-0.3333-0.5774 0.1209 ( 35763 PWs) bands (ev): -20.2530 -20.2530 -20.2529 -20.2529 -20.2514 -20.2514 -20.2514 -20.2514 -20.2276 -20.2276 -20.2275 -20.2275 -20.2256 -20.2256 -20.2254 -20.2254 -20.2234 -20.2234 -20.2234 -20.2234 -20.2172 -20.2172 -20.2170 -20.2170 -17.2776 -17.2776 -17.2768 -17.2768 -17.2766 -17.2766 -17.2762 -17.2762 -17.2628 -17.2628 -17.2624 -17.2624 -17.2516 -17.2516 -17.2505 -17.2505 -17.2492 -17.2492 -17.2487 -17.2487 -17.2486 -17.2486 -17.2476 -17.2476 -17.2471 -17.2471 -17.2431 -17.2431 -17.2347 -17.2347 -17.2347 -17.2347 -17.2286 -17.2286 -17.2285 -17.2285 -8.6448 -8.6448 -8.6425 -8.6425 -8.5427 -8.5427 -8.5219 -8.5219 -8.4623 -8.4623 -8.4600 -8.4600 -8.0706 -8.0706 -8.0703 -8.0703 -8.0261 -8.0261 -7.9606 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5.5467 5.5847 5.5847 5.6324 5.6324 5.7837 5.7837 5.8227 5.8227 5.8840 5.8840 6.7536 6.7536 6.8609 6.8609 6.8883 6.8883 7.0932 7.0932 7.1440 7.1440 7.1893 7.1893 7.3156 7.3156 7.3415 7.3415 7.3900 7.3900 7.5123 7.5123 7.5129 7.5129 7.5657 7.5657 9.1251 9.1251 9.1420 9.1420 9.1484 9.1485 9.4351 9.4351 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.6995 ev ! total energy = -1530.28419919 Ry Harris-Foulkes estimate = -1530.28419920 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -634.66869220 Ry hartree contribution = 405.63513256 Ry xc contribution = -477.43693961 Ry ewald contribution = -823.81369995 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BiI3.save init_run : 16.77s CPU 13.27s WALL ( 1 calls) electrons : 673.53s CPU 531.00s WALL ( 1 calls) Called by init_run: wfcinit : 11.57s CPU 9.27s WALL ( 1 calls) potinit : 0.72s CPU 0.63s WALL ( 1 calls) Called by electrons: c_bands : 445.18s CPU 402.95s WALL ( 12 calls) sum_band : 201.15s CPU 108.28s WALL ( 12 calls) v_of_rho : 1.85s CPU 0.95s WALL ( 12 calls) v_h : 0.14s CPU 0.07s WALL ( 12 calls) v_xc : 1.70s CPU 0.88s WALL ( 12 calls) newd : 25.43s CPU 18.86s WALL ( 12 calls) mix_rho : 0.83s CPU 0.54s WALL ( 12 calls) Called by c_bands: init_us_2 : 3.31s CPU 1.71s WALL ( 200 calls) cegterg : 399.08s CPU 378.90s WALL ( 96 calls) Called by sum_band: sum_band:bec : 10.33s CPU 5.27s WALL ( 96 calls) addusdens : 26.40s CPU 18.22s WALL ( 12 calls) Called by *egterg: h_psi : 208.70s CPU 185.38s WALL ( 614 calls) s_psi : 41.79s CPU 41.77s WALL ( 614 calls) g_psi : 0.62s CPU 0.69s WALL ( 510 calls) cdiaghg : 84.22s CPU 85.66s WALL ( 598 calls) cegterg:over : 26.39s CPU 26.28s WALL ( 510 calls) cegterg:upda : 21.04s CPU 22.61s WALL ( 510 calls) cegterg:last : 9.24s CPU 9.29s WALL ( 96 calls) cdiaghg:chol : 5.64s CPU 5.92s WALL ( 598 calls) cdiaghg:inve : 4.40s CPU 4.40s WALL ( 598 calls) cdiaghg:para : 8.53s CPU 8.56s WALL ( 1196 calls) Called by h_psi: h_psi:vloc : 133.64s CPU 110.51s WALL ( 614 calls) h_psi:vnl : 73.51s CPU 73.53s WALL ( 614 calls) add_vuspsi : 37.38s CPU 37.44s WALL ( 614 calls) General routines calbec : 76.95s CPU 56.87s WALL ( 710 calls) fft : 5.03s CPU 2.70s WALL ( 366 calls) ffts : 0.41s CPU 0.20s WALL ( 96 calls) fftw : 142.34s CPU 96.83s WALL ( 300040 calls) interpolate : 1.74s CPU 0.90s WALL ( 96 calls) Parallel routines fft_scatter : 68.25s CPU 52.80s WALL ( 300502 calls) PWSCF : 11m42.50s CPU 9m24.95s WALL This run was terminated on: 0:33:39 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=