Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:19:43 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 204 145 38 11613 6979 952 Max 205 146 39 11617 7009 956 Sum 7375 5251 1393 418153 251639 34333 bravais-lattice index = 14 lattice parameter (alat) = 18.2904 a.u. unit-cell volume = 4326.6972 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 296.00 number of Kohn-Sham states= 356 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 18.290427 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 In 13.00 114.81800 In( 1.00) Ir 17.00 192.21700 Ir( 1.00) Y 11.00 88.90590 Y( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 6 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 0.4082483), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2721655), wk = 0.2222222 k( 5) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.2222222 k( 6) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.2222222 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) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.2222222 k( 6) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.2222222 Dense grid: 418153 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 251639 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.64 Mb ( 1774, 356) NL pseudopotentials 11.04 Mb ( 887, 816) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.09 Mb ( 11615) G-vector shells 0.01 Mb ( 1722) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 38.55 Mb ( 1774, 1424) Each subspace H/S matrix 1.93 Mb ( 356, 356) Each matrix 8.87 Mb ( 816, 2, 356) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 295.92256, renormalised to 296.00000 Starting wfc are 568 randomized atomic wfcs total cpu time spent up to now is 24.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 62.3 secs total energy = -2796.19366013 Ry Harris-Foulkes estimate = -2799.35431368 Ry estimated scf accuracy < 3.74655338 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 6.0 total cpu time spent up to now is 143.9 secs total energy = -2785.00259463 Ry Harris-Foulkes estimate = -2814.62405735 Ry estimated scf accuracy < 196.22418608 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 6.0 total cpu time spent up to now is 225.6 secs total energy = -2798.60171438 Ry Harris-Foulkes estimate = -2799.28068256 Ry estimated scf accuracy < 3.46234330 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 261.2 secs total energy = -2798.87067191 Ry Harris-Foulkes estimate = -2798.93656416 Ry estimated scf accuracy < 0.41353868 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 6.2 total cpu time spent up to now is 314.3 secs total energy = -2798.87764708 Ry Harris-Foulkes estimate = -2798.90656675 Ry estimated scf accuracy < 0.14395983 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-05, avg # of iterations = 4.8 total cpu time spent up to now is 360.8 secs total energy = -2798.87506227 Ry Harris-Foulkes estimate = -2798.90703936 Ry estimated scf accuracy < 0.15364520 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-05, avg # of iterations = 3.2 total cpu time spent up to now is 397.7 secs total energy = -2798.88878682 Ry Harris-Foulkes estimate = -2798.88954853 Ry estimated scf accuracy < 0.00363756 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 7.2 total cpu time spent up to now is 468.7 secs total energy = -2798.88986770 Ry Harris-Foulkes estimate = -2798.89020517 Ry estimated scf accuracy < 0.00115645 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 3.0 total cpu time spent up to now is 509.1 secs total energy = -2798.88979933 Ry Harris-Foulkes estimate = -2798.89023446 Ry estimated scf accuracy < 0.00236872 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 2.7 total cpu time spent up to now is 547.3 secs total energy = -2798.89000441 Ry Harris-Foulkes estimate = -2798.89003406 Ry estimated scf accuracy < 0.00011284 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 3.8 total cpu time spent up to now is 592.1 secs total energy = -2798.89001603 Ry Harris-Foulkes estimate = -2798.89003491 Ry estimated scf accuracy < 0.00005175 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 629.8 secs total energy = -2798.89002481 Ry Harris-Foulkes estimate = -2798.89002606 Ry estimated scf accuracy < 0.00000402 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.2 total cpu time spent up to now is 672.7 secs total energy = -2798.89002482 Ry Harris-Foulkes estimate = -2798.89002650 Ry estimated scf accuracy < 0.00000688 Ry iteration # 14 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 712.5 secs total energy = -2798.89002553 Ry Harris-Foulkes estimate = -2798.89002577 Ry estimated scf accuracy < 0.00000088 Ry iteration # 15 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 3.2 total cpu time spent up to now is 753.1 secs total energy = -2798.89002561 Ry Harris-Foulkes estimate = -2798.89002574 Ry estimated scf accuracy < 0.00000049 Ry iteration # 16 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 793.1 secs total energy = -2798.89002564 Ry Harris-Foulkes estimate = -2798.89002571 Ry estimated scf accuracy < 0.00000023 Ry iteration # 17 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 834.3 secs total energy = -2798.89002565 Ry Harris-Foulkes estimate = -2798.89002572 Ry estimated scf accuracy < 0.00000030 Ry iteration # 18 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-11, avg # of iterations = 2.2 total cpu time spent up to now is 872.1 secs total energy = -2798.89002568 Ry Harris-Foulkes estimate = -2798.89002569 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-12, avg # of iterations = 3.0 total cpu time spent up to now is 913.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31283 PWs) bands (ev): -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -46.4475 -46.4475 -46.4475 -46.4475 -46.4475 -46.4475 -46.4472 -46.4472 -32.9760 -32.9760 -32.9750 -32.9750 -32.9678 -32.9678 -32.9677 -32.9677 -32.9427 -32.9427 -32.9427 -32.9427 -32.9376 -32.9376 -32.9376 -32.9376 -31.0703 -31.0703 -31.0540 -31.0540 -31.0539 -31.0539 -31.0539 -31.0539 -31.0464 -31.0464 -31.0464 -31.0464 -30.6140 -30.6140 -30.6018 -30.6018 -30.6018 -30.6018 -30.5988 -30.5988 -30.5929 -30.5929 -30.5929 -30.5929 -30.3368 -30.3368 -30.3292 -30.3292 -30.3292 -30.3292 -30.3289 -30.3289 -12.0795 -12.0795 -12.0795 -12.0795 -12.0528 -12.0528 -12.0528 -12.0528 -12.0493 -12.0493 -12.0118 -12.0118 -11.6670 -11.6670 -11.6670 -11.6670 -11.6422 -11.6422 -11.6380 -11.6380 -11.6380 -11.6380 -11.5927 -11.5927 -11.4187 -11.4187 -11.4187 -11.4187 -11.4145 -11.4145 -11.3551 -11.3551 -10.7092 -10.7092 -10.6718 -10.6718 -10.6568 -10.6568 -10.6567 -10.6567 -10.6424 -10.6424 -10.6240 -10.6240 -10.6052 -10.6052 -10.6052 -10.6052 -10.5644 -10.5644 -10.5644 -10.5644 -10.5408 -10.5408 -10.5408 -10.5408 -10.2869 -10.2869 -10.2743 -10.2743 -10.2556 -10.2556 -10.2264 -10.2264 -10.2264 -10.2264 -10.2031 -10.2031 -10.2031 -10.2031 -10.1481 -10.1481 -10.1481 -10.1481 -10.1431 -10.1431 -10.1341 -10.1341 -10.1341 -10.1341 -10.0204 -10.0204 -9.9857 -9.9857 -9.9634 -9.9634 -9.9634 -9.9634 -9.9043 -9.9043 -9.9043 -9.9043 -9.8953 -9.8953 -9.8953 -9.8953 -2.8161 -2.8161 -2.8161 -2.8161 -2.8045 -2.8045 -2.7633 -2.7633 -2.7567 -2.7567 -2.7567 -2.7567 -2.7230 -2.7230 -2.7230 -2.7230 -1.9910 -1.9910 -1.9720 -1.9720 -1.9720 -1.9720 -1.9655 -1.9655 -1.9127 -1.9127 -1.9127 -1.9127 -1.9113 -1.9113 -1.8571 -1.8571 -1.8571 -1.8571 -1.8204 -1.8204 -1.8167 -1.8167 -1.8167 -1.8167 4.4395 4.4395 6.7303 6.7303 6.8566 6.8566 6.8611 6.8611 6.8611 6.8611 7.9962 7.9962 8.0195 8.0195 8.0195 8.0195 8.2501 8.2501 8.3218 8.3218 8.3218 8.3218 8.5276 8.5276 8.5276 8.5276 8.6131 8.6131 8.7813 8.7813 8.7813 8.7813 8.9163 8.9163 8.9946 8.9946 8.9946 8.9946 9.1459 9.1459 9.1459 9.1459 9.1575 9.1575 9.2726 9.2726 9.2726 9.2726 9.3743 9.3743 9.4601 9.4601 9.6901 9.6901 9.7120 9.7120 9.7120 9.7120 9.8197 9.8197 9.8421 9.8421 9.8421 9.8421 10.0913 10.0913 10.0913 10.0913 10.1092 10.1092 10.8254 10.8254 11.0415 11.0415 11.0415 11.0415 11.1026 11.1026 11.2170 11.2170 11.2875 11.2875 11.2875 11.2875 11.3552 11.3552 11.4598 11.4598 11.4598 11.4598 11.5497 11.5497 11.5497 11.5497 11.5737 11.5737 11.9299 11.9299 12.0444 12.0444 12.0444 12.0444 12.2999 12.2999 12.3517 12.3517 12.3517 12.3517 12.4642 12.4642 12.4642 12.4642 12.5695 12.5695 12.5695 12.5695 12.6012 12.6012 12.6615 12.6615 12.7929 12.7929 12.7929 12.7929 12.8697 12.8697 13.1989 13.1989 13.1989 13.1989 13.2166 13.2166 13.4464 13.4464 13.4464 13.4464 13.5472 13.5472 13.5645 13.5645 13.5645 13.5645 13.6568 13.6568 13.8531 13.8531 13.8531 13.8531 13.9033 13.9033 13.9608 13.9609 13.9645 13.9645 13.9645 13.9645 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 31473 PWs) bands (ev): -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -46.4476 -46.4476 -46.4475 -46.4475 -46.4475 -46.4475 -46.4474 -46.4474 -32.9757 -32.9757 -32.9737 -32.9737 -32.9695 -32.9695 -32.9677 -32.9677 -32.9428 -32.9428 -32.9425 -32.9410 -32.9395 -32.9380 -32.9377 -32.9377 -31.0697 -31.0697 -31.0546 -31.0546 -31.0539 -31.0539 -31.0539 -31.0538 -31.0465 -31.0465 -31.0465 -31.0465 -30.6139 -30.6139 -30.6018 -30.6018 -30.6018 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11.7629 11.9936 11.9936 12.0302 12.0302 12.0954 12.1002 12.1857 12.1857 12.2435 12.2435 12.2486 12.2566 12.3869 12.4087 12.4087 12.4187 12.4436 12.4436 12.5046 12.5046 12.6343 12.6353 12.6383 12.6383 12.9105 12.9105 12.9860 13.0243 13.1770 13.1770 13.1918 13.2118 13.2702 13.2702 13.3164 13.3164 13.3273 13.3351 13.3351 13.3559 13.4477 13.4477 13.4975 13.5026 13.5090 13.5090 13.5528 13.5528 13.7670 13.7670 13.8091 13.8120 13.8741 13.8741 14.0544 14.0544 14.0795 14.0836 14.1420 14.1505 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 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k = 0.0000 0.3849-0.1361 ( 31473 PWs) bands (ev): -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -46.4476 -46.4476 -46.4475 -46.4475 -46.4475 -46.4475 -46.4474 -46.4474 -32.9757 -32.9757 -32.9736 -32.9736 -32.9694 -32.9694 -32.9677 -32.9677 -32.9428 -32.9428 -32.9425 -32.9410 -32.9394 -32.9380 -32.9377 -32.9377 -31.0697 -31.0697 -31.0546 -31.0546 -31.0539 -31.0539 -31.0539 -31.0538 -31.0465 -31.0465 -31.0465 -31.0465 -30.6139 -30.6139 -30.6018 -30.6018 -30.6018 -30.6017 -30.5988 -30.5988 -30.5930 -30.5930 -30.5930 -30.5930 -30.3372 -30.3372 -30.3292 -30.3292 -30.3291 -30.3291 -30.3287 -30.3287 -12.0803 -12.0783 -12.0783 -12.0777 -12.0583 -12.0583 -12.0554 -12.0527 -12.0520 -12.0520 -12.0057 -12.0057 -11.6666 -11.6666 -11.6659 -11.6653 -11.6419 -11.6419 -11.6412 -11.6412 -11.6406 -11.6403 -11.5880 -11.5880 -11.4176 -11.4176 -11.4168 -11.4167 -11.4107 -11.4107 -11.3612 -11.3612 -10.7131 -10.7131 -10.6795 -10.6795 -10.6552 -10.6552 -10.6552 -10.6522 -10.6522 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8.7552 8.8119 8.8119 8.8291 8.9667 8.9667 9.0660 9.1055 9.1055 9.1078 9.2163 9.2163 9.2257 9.2462 9.2534 9.2534 9.3160 9.3406 9.3443 9.3443 9.4187 9.4187 9.5340 9.5340 9.5805 9.6278 9.6566 9.6566 9.8095 9.8095 9.8958 9.9125 9.9125 9.9149 9.9553 9.9553 9.9590 9.9597 10.0415 10.0415 10.1430 10.1430 10.5854 10.5854 10.7862 10.8039 10.8039 10.8424 11.0955 11.0955 11.1475 11.1919 11.1919 11.2062 11.2270 11.2270 11.2294 11.2715 11.2836 11.2836 11.4505 11.4505 11.5437 11.5437 11.6667 11.6667 11.7281 11.7629 11.9936 11.9936 12.0302 12.0302 12.0954 12.1002 12.1857 12.1857 12.2435 12.2435 12.2486 12.2566 12.3869 12.4087 12.4087 12.4187 12.4436 12.4436 12.5046 12.5046 12.6343 12.6353 12.6383 12.6383 12.9105 12.9105 12.9860 13.0243 13.1770 13.1770 13.1918 13.2118 13.2702 13.2702 13.3164 13.3164 13.3273 13.3351 13.3351 13.3559 13.4477 13.4477 13.4975 13.5026 13.5090 13.5090 13.5528 13.5528 13.7670 13.7670 13.8091 13.8120 13.8741 13.8741 14.0544 14.0544 14.0795 14.0836 14.1420 14.1501 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2722 ( 31475 PWs) bands (ev): -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -46.4476 -46.4476 -46.4475 -46.4475 -46.4475 -46.4475 -46.4474 -46.4474 -32.9752 -32.9751 -32.9739 -32.9739 -32.9688 -32.9688 -32.9687 -32.9686 -32.9429 -32.9429 -32.9415 -32.9415 -32.9390 -32.9390 -32.9377 -32.9376 -31.0694 -31.0694 -31.0543 -31.0543 -31.0541 -31.0541 -31.0541 -31.0541 -31.0469 -31.0469 -31.0463 -31.0463 -30.6138 -30.6138 -30.6018 -30.6018 -30.6017 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11.8395 11.8395 11.9163 11.9163 11.9794 11.9794 11.9905 11.9905 12.0651 12.0651 12.1077 12.1077 12.2614 12.2614 12.3301 12.3301 12.4337 12.4337 12.5814 12.5814 12.6655 12.6655 12.7069 12.7069 12.7183 12.7183 12.9250 12.9250 13.0228 13.0228 13.0324 13.0324 13.2312 13.2312 13.2413 13.2413 13.2905 13.2905 13.4026 13.4026 13.4084 13.4084 13.4290 13.4290 13.4659 13.4659 13.6266 13.6266 13.7369 13.7369 13.7633 13.7633 13.8366 13.8366 13.8664 13.8664 13.9427 13.9427 13.9867 13.9867 14.0827 14.0827 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1167 0.1167 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.5443 ( 31400 PWs) bands (ev): -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -46.4475 -46.4475 -46.4475 -46.4475 -46.4475 -46.4475 -46.4474 -46.4474 -32.9757 -32.9745 -32.9732 -32.9722 -32.9706 -32.9703 -32.9681 -32.9681 -32.9431 -32.9421 -32.9416 -32.9415 -32.9390 -32.9390 -32.9384 -32.9374 -31.0692 -31.0692 -31.0545 -31.0545 -31.0543 -31.0542 -31.0539 -31.0539 -31.0467 -31.0467 -31.0465 -31.0464 -30.6138 -30.6137 -30.6018 -30.6017 -30.6017 -30.6017 -30.5989 -30.5987 -30.5931 -30.5931 -30.5931 -30.5931 -30.3375 -30.3374 -30.3292 -30.3292 -30.3291 -30.3290 -30.3286 -30.3286 -12.0797 -12.0793 -12.0778 -12.0763 -12.0588 -12.0587 -12.0572 -12.0571 -12.0553 -12.0527 -12.0029 -12.0010 -11.6670 -11.6655 -11.6652 -11.6643 -11.6446 -11.6435 -11.6426 -11.6418 -11.6403 -11.6398 -11.5853 -11.5851 -11.4189 -11.4162 -11.4141 -11.4116 -11.4112 -11.4076 -11.3664 -11.3655 -10.7229 -10.7055 -10.6906 -10.6740 -10.6659 -10.6582 -10.6535 -10.6527 -10.6494 -10.6484 -10.6272 -10.6249 -10.6196 -10.6181 -10.6104 -10.5981 -10.5560 -10.5543 -10.5451 -10.5417 -10.5373 -10.5367 -10.5343 -10.5312 -10.2965 -10.2900 -10.2756 -10.2739 -10.2407 -10.2389 -10.2335 -10.2334 -10.2305 -10.2247 -10.2122 -10.2063 -10.1955 -10.1889 -10.1691 -10.1683 -10.1471 -10.1449 -10.1389 -10.1325 -10.1285 -10.1252 -10.1241 -10.1233 -10.0232 -10.0174 -9.9782 -9.9744 -9.9653 -9.9630 -9.9557 -9.9553 -9.9183 -9.9157 -9.9154 -9.9100 -9.9065 -9.9054 -9.8989 -9.8979 -2.8139 -2.8134 -2.8109 -2.8097 -2.8081 -2.8052 -2.7668 -2.7632 -2.7566 -2.7552 -2.7540 -2.7540 -2.7252 -2.7251 -2.7248 -2.7235 -1.9881 -1.9879 -1.9702 -1.9698 -1.9682 -1.9676 -1.9654 -1.9651 -1.9162 -1.9160 -1.9134 -1.9116 -1.9104 -1.9099 -1.8571 -1.8570 -1.8569 -1.8560 -1.8245 -1.8241 -1.8236 -1.8235 -1.8209 -1.8208 4.6726 4.6732 6.2949 6.2971 6.4274 6.4318 6.7432 6.7433 7.3824 7.3854 7.4560 7.4626 7.9827 7.9905 7.9910 8.0107 8.3198 8.3309 8.4112 8.4491 8.4633 8.4853 8.5066 8.5471 8.6188 8.6305 8.6420 8.6790 8.7005 8.7147 8.7478 8.7790 9.0503 9.0848 9.1284 9.1564 9.1578 9.1975 9.2003 9.2047 9.2339 9.2723 9.3036 9.3112 9.3621 9.3956 9.4034 9.4348 9.4951 9.5004 9.5103 9.5505 9.5588 9.6455 9.6483 9.6961 9.7681 9.7699 9.8558 9.8862 9.9308 9.9447 9.9870 10.0095 10.0896 10.0979 10.1100 10.1373 10.2110 10.2112 10.3937 10.4461 10.6173 10.6502 10.6686 10.6838 10.8511 10.9107 11.0670 11.0743 11.1419 11.1807 11.1902 11.1969 11.3250 11.3363 11.3699 11.4169 11.4650 11.4843 11.4947 11.5131 11.6064 11.6460 11.7204 11.7582 11.7997 11.8302 11.9130 11.9161 12.0770 12.0886 12.1737 12.1886 12.2487 12.3055 12.3334 12.3670 12.3778 12.3969 12.4815 12.5262 12.5681 12.5818 12.6008 12.6163 12.6602 12.6959 12.7186 12.7332 12.7804 12.8106 12.9568 12.9882 13.1488 13.1601 13.2076 13.2168 13.2311 13.2416 13.2739 13.2871 13.3081 13.3170 13.3543 13.3770 13.4246 13.4302 13.4808 13.4935 13.5194 13.5282 13.5956 13.6094 13.6539 13.7298 13.8074 13.8123 13.8203 13.8372 13.9418 13.9422 14.0365 14.0381 14.1888 14.1967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9811 0.7124 0.2084 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 31400 PWs) bands (ev): -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -79.5819 -46.4475 -46.4475 -46.4475 -46.4475 -46.4475 -46.4475 -46.4474 -46.4474 -32.9757 -32.9745 -32.9732 -32.9722 -32.9706 -32.9703 -32.9681 -32.9681 -32.9431 -32.9421 -32.9415 -32.9415 -32.9390 -32.9389 -32.9385 -32.9375 -31.0692 -31.0692 -31.0545 -31.0545 -31.0543 -31.0542 -31.0539 -31.0539 -31.0467 -31.0467 -31.0465 -31.0464 -30.6138 -30.6137 -30.6018 -30.6017 -30.6017 -30.6017 -30.5989 -30.5987 -30.5931 -30.5931 -30.5931 -30.5931 -30.3375 -30.3374 -30.3292 -30.3292 -30.3291 -30.3290 -30.3286 -30.3286 -12.0797 -12.0793 -12.0778 -12.0763 -12.0588 -12.0587 -12.0572 -12.0571 -12.0553 -12.0527 -12.0029 -12.0010 -11.6670 -11.6655 -11.6652 -11.6643 -11.6447 -11.6435 -11.6426 -11.6418 -11.6403 -11.6398 -11.5853 -11.5851 -11.4189 -11.4162 -11.4141 -11.4116 -11.4112 -11.4076 -11.3664 -11.3655 -10.7229 -10.7055 -10.6906 -10.6740 -10.6659 -10.6582 -10.6535 -10.6527 -10.6494 -10.6484 -10.6272 -10.6249 -10.6196 -10.6181 -10.6104 -10.5981 -10.5560 -10.5543 -10.5451 -10.5417 -10.5373 -10.5367 -10.5343 -10.5312 -10.2965 -10.2900 -10.2756 -10.2739 -10.2407 -10.2389 -10.2335 -10.2334 -10.2304 -10.2247 -10.2122 -10.2064 -10.1955 -10.1889 -10.1691 -10.1683 -10.1470 -10.1449 -10.1389 -10.1325 -10.1285 -10.1252 -10.1241 -10.1233 -10.0232 -10.0174 -9.9782 -9.9744 -9.9653 -9.9630 -9.9557 -9.9553 -9.9183 -9.9157 -9.9154 -9.9100 -9.9065 -9.9054 -9.8989 -9.8979 -2.8139 -2.8134 -2.8109 -2.8097 -2.8081 -2.8052 -2.7668 -2.7632 -2.7566 -2.7552 -2.7540 -2.7540 -2.7252 -2.7251 -2.7248 -2.7235 -1.9881 -1.9879 -1.9702 -1.9698 -1.9682 -1.9676 -1.9654 -1.9651 -1.9162 -1.9160 -1.9134 -1.9116 -1.9104 -1.9099 -1.8571 -1.8570 -1.8569 -1.8560 -1.8245 -1.8241 -1.8236 -1.8235 -1.8209 -1.8208 4.6726 4.6732 6.2949 6.2971 6.4273 6.4318 6.7433 6.7433 7.3824 7.3854 7.4560 7.4627 7.9827 7.9905 7.9909 8.0107 8.3199 8.3309 8.4112 8.4491 8.4633 8.4853 8.5066 8.5471 8.6188 8.6305 8.6420 8.6790 8.7005 8.7147 8.7478 8.7790 9.0503 9.0848 9.1284 9.1565 9.1578 9.1975 9.2003 9.2047 9.2339 9.2723 9.3036 9.3112 9.3621 9.3956 9.4034 9.4348 9.4951 9.5004 9.5103 9.5505 9.5588 9.6455 9.6483 9.6961 9.7681 9.7699 9.8558 9.8862 9.9308 9.9447 9.9869 10.0095 10.0896 10.0979 10.1100 10.1373 10.2110 10.2112 10.3937 10.4461 10.6173 10.6502 10.6686 10.6838 10.8511 10.9107 11.0670 11.0743 11.1419 11.1807 11.1902 11.1969 11.3250 11.3363 11.3698 11.4169 11.4650 11.4843 11.4947 11.5131 11.6064 11.6460 11.7204 11.7582 11.7996 11.8301 11.9130 11.9161 12.0770 12.0886 12.1737 12.1886 12.2487 12.3055 12.3333 12.3670 12.3778 12.3969 12.4815 12.5262 12.5681 12.5818 12.6008 12.6163 12.6603 12.6959 12.7186 12.7332 12.7804 12.8106 12.9568 12.9882 13.1488 13.1601 13.2076 13.2168 13.2311 13.2416 13.2739 13.2871 13.3081 13.3170 13.3543 13.3770 13.4246 13.4302 13.4808 13.4935 13.5194 13.5282 13.5956 13.6094 13.6539 13.7298 13.8074 13.8123 13.8203 13.8372 13.9418 13.9422 14.0365 14.0381 14.1888 14.1967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9811 0.7124 0.2084 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.8120 ev ! total energy = -2798.89002568 Ry Harris-Foulkes estimate = -2798.89002569 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -955.88996776 Ry hartree contribution = 599.80642627 Ry xc contribution = -624.19642978 Ry ewald contribution = -1818.60930763 Ry smearing contrib. (-TS) = -0.00074678 Ry convergence has been achieved in 19 iterations Writing output data file Y4InIr.save init_run : 25.76s CPU 20.71s WALL ( 1 calls) electrons : 1150.96s CPU 890.03s WALL ( 1 calls) Called by init_run: wfcinit : 22.68s CPU 18.53s WALL ( 1 calls) potinit : 0.25s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 852.64s CPU 730.20s WALL ( 19 calls) sum_band : 264.32s CPU 139.12s WALL ( 19 calls) v_of_rho : 1.68s CPU 0.90s WALL ( 20 calls) v_h : 0.10s CPU 0.05s WALL ( 20 calls) v_xc : 1.58s CPU 0.85s WALL ( 20 calls) newd : 29.50s CPU 17.53s WALL ( 20 calls) mix_rho : 2.28s CPU 1.29s WALL ( 19 calls) Called by c_bands: init_us_2 : 3.64s CPU 1.96s WALL ( 234 calls) cegterg : 802.63s CPU 704.02s WALL ( 114 calls) Called by sum_band: sum_band:bec : 13.90s CPU 7.05s WALL ( 114 calls) addusdens : 21.62s CPU 13.41s WALL ( 19 calls) Called by *egterg: h_psi : 450.36s CPU 346.65s WALL ( 537 calls) s_psi : 68.02s CPU 68.03s WALL ( 537 calls) g_psi : 1.12s CPU 1.09s WALL ( 417 calls) cdiaghg : 173.02s CPU 176.02s WALL ( 531 calls) cegterg:over : 45.11s CPU 45.10s WALL ( 417 calls) cegterg:upda : 34.34s CPU 36.14s WALL ( 417 calls) cegterg:last : 17.80s CPU 17.84s WALL ( 114 calls) cdiaghg:chol : 11.73s CPU 12.07s WALL ( 531 calls) cdiaghg:inve : 9.42s CPU 9.60s WALL ( 531 calls) cdiaghg:para : 21.54s CPU 21.74s WALL ( 1062 calls) Called by h_psi: h_psi:vloc : 344.69s CPU 241.09s WALL ( 537 calls) h_psi:vnl : 103.00s CPU 103.24s WALL ( 537 calls) add_vuspsi : 52.83s CPU 53.14s WALL ( 537 calls) General routines calbec : 106.72s CPU 79.44s WALL ( 651 calls) fft : 4.38s CPU 2.35s WALL ( 604 calls) ffts : 0.82s CPU 0.40s WALL ( 156 calls) fftw : 472.23s CPU 299.36s WALL ( 496400 calls) interpolate : 1.45s CPU 0.75s WALL ( 156 calls) Parallel routines fft_scatter : 92.99s CPU 76.16s WALL ( 497160 calls) PWSCF : 19m48.40s CPU 15m36.46s WALL This run was terminated on: 1:35:20 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=