Program PWSCF v.5.4.0 starts on 20Mar2017 at 22: 8:29 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 46 12 3622 2679 371 Max 57 47 13 3631 2706 379 Sum 4093 3359 895 261199 193847 26965 bravais-lattice index = 14 lattice parameter (alat) = 12.8426 a.u. unit-cell volume = 4058.9745 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.842578 celldm(2)= 1.290318 celldm(3)= 1.535462 celldm(4)= 0.074805 celldm(5)= 0.218654 celldm(6)= 0.122909 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.158591 1.280535 0.000000 ) a(3) = ( 0.335735 0.074157 1.496471 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.123848 -0.218214 ) b(2) = ( 0.000000 0.780924 -0.038698 ) b(3) = ( 0.000000 0.000000 0.668239 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Fe 8.00 55.84500 Fe( 1.00) Br 7.00 79.90400 Br( 1.00) Te 6.00 127.60000 Te( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 14 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 0.2227462), wk = 0.0740741 k( 3) = ( 0.0000000 0.2603079 -0.0128995), wk = 0.0740741 k( 4) = ( 0.0000000 0.2603079 0.2098467), wk = 0.0740741 k( 5) = ( 0.0000000 0.2603079 -0.2356457), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0412826 -0.0727380), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0412826 0.1500082), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0412826 -0.2954842), wk = 0.0740741 k( 9) = ( 0.3333333 0.2190254 -0.0856375), wk = 0.0740741 k( 10) = ( 0.3333333 0.2190254 0.1371087), wk = 0.0740741 k( 11) = ( 0.3333333 0.2190254 -0.3083837), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3015905 -0.0598385), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3015905 0.1629077), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3015905 -0.2825847), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 261199 G-vectors FFT dimensions: ( 64, 90, 100) Smooth grid: 193847 G-vectors FFT dimensions: ( 60, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.60 Mb ( 692, 152) NL pseudopotentials 1.75 Mb ( 346, 332) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3623) G-vector shells 0.03 Mb ( 3538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.42 Mb ( 692, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.54 Mb ( 332, 2, 152) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 125.99815, renormalised to 126.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.6 secs total energy = -596.96117493 Ry Harris-Foulkes estimate = -597.61568256 Ry estimated scf accuracy < 0.93099655 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 4.4 total cpu time spent up to now is 62.4 secs total energy = -594.65690461 Ry Harris-Foulkes estimate = -598.39145974 Ry estimated scf accuracy < 26.25691141 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 4.1 total cpu time spent up to now is 82.8 secs total energy = -596.54188763 Ry Harris-Foulkes estimate = -598.50179625 Ry estimated scf accuracy < 16.17642733 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 5.0 total cpu time spent up to now is 103.5 secs total energy = -596.98806527 Ry Harris-Foulkes estimate = -598.41229259 Ry estimated scf accuracy < 20.72427908 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 3.0 total cpu time spent up to now is 119.5 secs total energy = -597.26689561 Ry Harris-Foulkes estimate = -597.57569657 Ry estimated scf accuracy < 7.82799626 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 1.9 total cpu time spent up to now is 135.1 secs total energy = -597.39749775 Ry Harris-Foulkes estimate = -597.43366974 Ry estimated scf accuracy < 0.82181371 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 149.7 secs total energy = -597.39467948 Ry Harris-Foulkes estimate = -597.41348269 Ry estimated scf accuracy < 0.30772634 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 1.4 total cpu time spent up to now is 163.6 secs total energy = -597.39214414 Ry Harris-Foulkes estimate = -597.40318433 Ry estimated scf accuracy < 0.18715954 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.1 total cpu time spent up to now is 178.4 secs total energy = -597.38772912 Ry Harris-Foulkes estimate = -597.39597576 Ry estimated scf accuracy < 0.21059515 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 192.1 secs total energy = -597.38871771 Ry Harris-Foulkes estimate = -597.39124443 Ry estimated scf accuracy < 0.03739339 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 4.5 total cpu time spent up to now is 209.2 secs total energy = -597.38826476 Ry Harris-Foulkes estimate = -597.38979897 Ry estimated scf accuracy < 0.01084592 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-06, avg # of iterations = 3.3 total cpu time spent up to now is 224.8 secs total energy = -597.38895657 Ry Harris-Foulkes estimate = -597.38930263 Ry estimated scf accuracy < 0.00150453 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 5.2 total cpu time spent up to now is 242.9 secs total energy = -597.38887335 Ry Harris-Foulkes estimate = -597.38940689 Ry estimated scf accuracy < 0.00892171 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 1.1 total cpu time spent up to now is 256.6 secs total energy = -597.38910606 Ry Harris-Foulkes estimate = -597.38920064 Ry estimated scf accuracy < 0.00519303 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 1.0 total cpu time spent up to now is 270.5 secs total energy = -597.38915353 Ry Harris-Foulkes estimate = -597.38916585 Ry estimated scf accuracy < 0.00030066 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 283.7 secs total energy = -597.38915855 Ry Harris-Foulkes estimate = -597.38916282 Ry estimated scf accuracy < 0.00003655 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 297.6 secs total energy = -597.38916025 Ry Harris-Foulkes estimate = -597.38916202 Ry estimated scf accuracy < 0.00000595 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 2.6 total cpu time spent up to now is 312.8 secs total energy = -597.38916075 Ry Harris-Foulkes estimate = -597.38916188 Ry estimated scf accuracy < 0.00003123 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 326.5 secs total energy = -597.38916125 Ry Harris-Foulkes estimate = -597.38916150 Ry estimated scf accuracy < 0.00000138 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 1.0 total cpu time spent up to now is 340.5 secs total energy = -597.38916135 Ry Harris-Foulkes estimate = -597.38916138 Ry estimated scf accuracy < 0.00000032 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.4 total cpu time spent up to now is 354.6 secs total energy = -597.38916136 Ry Harris-Foulkes estimate = -597.38916140 Ry estimated scf accuracy < 0.00000079 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 368.2 secs total energy = -597.38916137 Ry Harris-Foulkes estimate = -597.38916138 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 1.9 total cpu time spent up to now is 383.3 secs total energy = -597.38916138 Ry Harris-Foulkes estimate = -597.38916138 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.1 total cpu time spent up to now is 398.3 secs total energy = -597.38916138 Ry Harris-Foulkes estimate = -597.38916138 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 total cpu time spent up to now is 411.9 secs total energy = -597.38916138 Ry Harris-Foulkes estimate = -597.38916138 Ry estimated scf accuracy < 0.00000005 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 1.0 total cpu time spent up to now is 425.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24225 PWs) bands (ev): -13.8062 -13.8062 -13.5728 -13.5728 -12.5041 -12.5041 -12.3746 -12.3746 -12.3362 -12.3362 -12.2173 -12.2173 -12.0286 -12.0286 -11.9404 -11.9404 -11.7974 -11.7974 -11.7451 -11.7451 -11.7072 -11.7072 -11.6886 -11.6886 -11.5911 -11.5911 -11.5443 -11.5443 -8.6646 -8.6646 -8.5695 -8.5695 -3.1264 -3.1264 -2.9796 -2.9796 -2.8777 -2.8777 -2.7420 -2.7420 -2.5020 -2.5020 -2.4458 -2.4458 -1.5579 -1.5579 -1.4325 -1.4325 -1.0096 -1.0096 -0.9460 -0.9460 -0.9028 -0.9028 -0.8077 -0.8077 -0.6898 -0.6898 -0.6331 -0.6331 -0.5573 -0.5573 -0.5004 -0.5004 -0.4369 -0.4369 -0.3441 -0.3441 -0.2796 -0.2796 -0.2168 -0.2168 -0.1272 -0.1272 -0.0133 -0.0133 0.0333 0.0333 0.1001 0.1001 0.1529 0.1529 0.2517 0.2517 0.3175 0.3175 0.3478 0.3478 0.4010 0.4010 0.4755 0.4755 0.5659 0.5659 0.6105 0.6105 0.7098 0.7098 0.7557 0.7557 0.8311 0.8311 0.9110 0.9110 0.9886 0.9886 1.0469 1.0469 1.2020 1.2020 1.2279 1.2279 1.3033 1.3033 1.3728 1.3728 2.5594 2.5594 2.5832 2.5832 2.6518 2.6518 2.6786 2.6786 3.0366 3.0366 3.0730 3.0730 3.1571 3.1571 3.1949 3.1949 3.2884 3.2884 3.3416 3.3416 4.3620 4.3620 4.4791 4.4791 4.7605 4.7605 4.8732 4.8732 4.9032 4.9032 5.0160 5.0160 7.3116 7.3116 8.9590 8.9591 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 0.9652 0.9652 0.6562 0.6562 0.0039 0.0039 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 k = 0.0000 0.0000 0.2227 ( 24257 PWs) bands (ev): -13.8042 -13.8041 -13.5748 -13.5748 -12.5051 -12.5050 -12.3714 -12.3707 -12.3460 -12.3452 -12.2198 -12.2197 -12.0237 -12.0230 -11.9373 -11.9370 -11.7938 -11.7935 -11.7441 -11.7435 -11.7133 -11.7127 -11.6842 -11.6841 -11.5835 -11.5832 -11.5540 -11.5538 -8.6542 -8.6541 -8.5820 -8.5819 -3.1299 -3.1285 -2.9934 -2.9770 -2.8877 -2.8766 -2.7628 -2.7525 -2.5193 -2.4986 -2.4136 -2.3975 -1.6084 -1.6012 -1.4213 -1.4154 -0.9719 -0.9645 -0.9433 -0.9202 -0.8766 -0.8656 -0.8201 -0.7979 -0.7246 -0.6838 -0.6642 -0.6431 -0.5955 -0.5449 -0.5166 -0.4781 -0.4554 -0.4103 -0.3660 -0.3361 -0.3141 -0.2822 -0.2208 -0.2047 -0.1279 -0.1032 -0.0459 -0.0400 0.0271 0.0494 0.0996 0.1478 0.1964 0.2094 0.2194 0.2300 0.2668 0.2996 0.3382 0.3691 0.4174 0.4708 0.4934 0.4997 0.5452 0.6184 0.6504 0.6844 0.6943 0.7271 0.7581 0.7699 0.7985 0.8764 0.8853 0.9063 0.9536 0.9740 1.0197 1.0588 1.1421 1.1637 1.2062 1.2259 1.2534 1.2812 1.3361 1.3542 2.5355 2.5386 2.5771 2.5819 2.6308 2.6328 2.6666 2.6695 3.0708 3.0877 3.1116 3.1317 3.1583 3.1665 3.2023 3.2239 3.2539 3.2686 3.3015 3.3181 4.3297 4.3733 4.4276 4.4822 4.7416 4.7728 4.8351 4.8683 4.9290 4.9411 5.0208 5.0452 7.6777 7.6810 8.4423 8.4548 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 0.6915 0.3929 0.1007 0.0250 0.0036 0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2603-0.0129 ( 24242 PWs) bands (ev): -13.8024 -13.8024 -13.5724 -13.5723 -12.5070 -12.5068 -12.3744 -12.3738 -12.3410 -12.3404 -12.2292 -12.2283 -12.0198 -12.0188 -11.9734 -11.9729 -11.7832 -11.7829 -11.7325 -11.7319 -11.7058 -11.7053 -11.6850 -11.6849 -11.5924 -11.5921 -11.5388 -11.5385 -8.6490 -8.6490 -8.5757 -8.5757 -3.1408 -3.1345 -2.9945 -2.9858 -2.8916 -2.8849 -2.7627 -2.7545 -2.5277 -2.5125 -2.4460 -2.4277 -1.5509 -1.5382 -1.4574 -1.4310 -1.0231 -0.9905 -0.9434 -0.9306 -0.9109 -0.8950 -0.8320 -0.7554 -0.7173 -0.6764 -0.6490 -0.5903 -0.5683 -0.5074 -0.4798 -0.4646 -0.4273 -0.3925 -0.3569 -0.3109 -0.2798 -0.2650 -0.2419 -0.2073 -0.1716 -0.1151 -0.1016 -0.0606 -0.0260 0.0065 0.0610 0.0922 0.1110 0.1507 0.1849 0.2026 0.2551 0.2878 0.3324 0.3489 0.3908 0.4422 0.4971 0.5121 0.5524 0.5894 0.6417 0.6779 0.7003 0.7335 0.7784 0.7908 0.8422 0.8758 0.9087 0.9285 0.9839 1.0294 1.0436 1.0820 1.1545 1.2118 1.2567 1.2818 1.3123 1.3597 1.3937 1.4154 2.5648 2.5731 2.5981 2.6070 2.6400 2.6419 2.6929 2.6980 3.0518 3.0790 3.1072 3.1259 3.1515 3.1719 3.1845 3.2146 3.2540 3.2706 3.2963 3.3120 4.3131 4.3425 4.4306 4.4586 4.7005 4.7416 4.7894 4.8211 4.8641 4.9142 4.9375 4.9864 7.7761 7.7792 8.5989 8.6077 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 0.9008 0.5504 0.1334 0.0375 0.0059 0.0013 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2603 0.2098 ( 24234 PWs) bands (ev): -13.8015 -13.8015 -13.5724 -13.5724 -12.5092 -12.5086 -12.3762 -12.3749 -12.3466 -12.3455 -12.2345 -12.2335 -12.0149 -12.0138 -11.9620 -11.9611 -11.7815 -11.7814 -11.7364 -11.7362 -11.7088 -11.7084 -11.6812 -11.6810 -11.5909 -11.5907 -11.5405 -11.5403 -8.6469 -8.6468 -8.5804 -8.5803 -3.1371 -3.1327 -2.9974 -2.9923 -2.8970 -2.8916 -2.7694 -2.7607 -2.5108 -2.4917 -2.4648 -2.4527 -1.5874 -1.5754 -1.4131 -1.3846 -0.9909 -0.9665 -0.9211 -0.9135 -0.8786 -0.8552 -0.8172 -0.7583 -0.7274 -0.7099 -0.6497 -0.5872 -0.5737 -0.5256 -0.5067 -0.4705 -0.4325 -0.4072 -0.3711 -0.3353 -0.3128 -0.2613 -0.2226 -0.2029 -0.1598 -0.1094 -0.0809 -0.0301 -0.0014 0.0208 0.0456 0.0857 0.1176 0.1334 0.1853 0.2073 0.2348 0.2682 0.3039 0.3478 0.4081 0.4635 0.5004 0.5204 0.5427 0.6213 0.6614 0.6821 0.7198 0.7665 0.7803 0.8045 0.8306 0.8731 0.9096 0.9558 0.9749 1.0209 1.0478 1.0839 1.1481 1.1733 1.1933 1.2406 1.3028 1.3474 1.3745 1.3974 2.5603 2.5668 2.5931 2.5995 2.6190 2.6266 2.6706 2.6751 3.0822 3.1009 3.1097 3.1166 3.1638 3.1859 3.2189 3.2295 3.2550 3.2630 3.2957 3.3057 4.3101 4.3545 4.3997 4.4187 4.6732 4.7695 4.7868 4.8084 4.8907 4.9257 4.9583 4.9978 8.0627 8.0681 8.4273 8.4365 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 0.4931 0.1965 0.1135 0.0719 0.0024 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 k = 0.0000 0.2603-0.2356 ( 24243 PWs) bands (ev): -13.8013 -13.8013 -13.5726 -13.5726 -12.5094 -12.5092 -12.3803 -12.3794 -12.3415 -12.3404 -12.2339 -12.2328 -12.0132 -12.0116 -11.9638 -11.9634 -11.7833 -11.7831 -11.7401 -11.7398 -11.7044 -11.7042 -11.6819 -11.6817 -11.5863 -11.5860 -11.5442 -11.5439 -8.6458 -8.6457 -8.5813 -8.5813 -3.1407 -3.1348 -2.9990 -2.9861 -2.8998 -2.8923 -2.7742 -2.7616 -2.5339 -2.5121 -2.4300 -2.4152 -1.5607 -1.5536 -1.4624 -1.4563 -0.9712 -0.9576 -0.9311 -0.9023 -0.8921 -0.8690 -0.8058 -0.7425 -0.6906 -0.6714 -0.6270 -0.5893 -0.5696 -0.5330 -0.5074 -0.4778 -0.4552 -0.4227 -0.3631 -0.3444 -0.2872 -0.2619 -0.2243 -0.2014 -0.1648 -0.1497 -0.1215 -0.0738 0.0009 0.0315 0.0639 0.0800 0.0999 0.1395 0.1883 0.2138 0.2859 0.3221 0.3445 0.3648 0.3865 0.4153 0.5111 0.5383 0.5587 0.6101 0.6376 0.6739 0.7017 0.7552 0.7625 0.8013 0.8307 0.8536 0.9087 0.9483 0.9836 1.0149 1.0388 1.0571 1.1352 1.1987 1.2339 1.2631 1.3202 1.3296 1.3742 1.3970 2.5684 2.5739 2.5934 2.6128 2.6237 2.6324 2.6553 2.6605 3.0462 3.0654 3.1310 3.1460 3.1512 3.1875 3.2159 3.2245 3.2536 3.2713 3.3220 3.3273 4.2967 4.3126 4.4205 4.4561 4.6777 4.7217 4.7863 4.8225 4.8812 4.9344 4.9618 4.9918 8.0090 8.0126 8.5892 8.5997 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 0.9317 0.7697 0.0262 0.0089 0.0060 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0413-0.0727 ( 24242 PWs) bands (ev): -13.7812 -13.7809 -13.5533 -13.5531 -12.5375 -12.5361 -12.3903 -12.3892 -12.3560 -12.3541 -12.2309 -12.2288 -11.9805 -11.9795 -11.9168 -11.9167 -11.7839 -11.7833 -11.7695 -11.7685 -11.7405 -11.7393 -11.7158 -11.7149 -11.5983 -11.5979 -11.5523 -11.5521 -8.6301 -8.6298 -8.5523 -8.5521 -3.1052 -3.0987 -2.9770 -2.9703 -2.8879 -2.8740 -2.7570 -2.7493 -2.4917 -2.4694 -2.4449 -2.4302 -1.6050 -1.6023 -1.5391 -1.5250 -0.9969 -0.9849 -0.9168 -0.8940 -0.8820 -0.8323 -0.7892 -0.7775 -0.7351 -0.7026 -0.6397 -0.6273 -0.5813 -0.5216 -0.4995 -0.4855 -0.4215 -0.3976 -0.3677 -0.3320 -0.3104 -0.2251 -0.1909 -0.1769 -0.1039 -0.0807 -0.0422 -0.0284 0.0151 0.0513 0.1417 0.1764 0.1973 0.2398 0.2558 0.2767 0.3034 0.3517 0.3898 0.4249 0.4539 0.4698 0.5034 0.5305 0.5722 0.5915 0.6248 0.6461 0.6894 0.7335 0.7649 0.7806 0.8152 0.8428 0.8756 0.8955 0.9269 0.9434 0.9898 1.0191 1.1067 1.1317 1.1615 1.2119 1.2397 1.2832 1.2994 1.3469 2.5166 2.5312 2.5608 2.5701 2.5957 2.6017 2.6634 2.6751 3.0595 3.0813 3.1145 3.1252 3.1389 3.1469 3.1659 3.1725 3.2183 3.2255 3.2702 3.2791 4.3371 4.3947 4.4427 4.4506 4.7526 4.7743 4.8502 4.8824 4.9390 4.9678 5.0282 5.0432 8.1076 8.1096 8.8041 8.8079 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 0.8373 0.5096 0.0830 0.0396 0.0148 0.0083 0.0021 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0413 0.1500 ( 24232 PWs) bands (ev): -13.7805 -13.7801 -13.5542 -13.5540 -12.5355 -12.5340 -12.3854 -12.3837 -12.3632 -12.3617 -12.2286 -12.2265 -11.9826 -11.9817 -11.9249 -11.9248 -11.7874 -11.7862 -11.7716 -11.7710 -11.7343 -11.7333 -11.7111 -11.7102 -11.5937 -11.5931 -11.5532 -11.5531 -8.6275 -8.6272 -8.5559 -8.5557 -3.1060 -3.1005 -2.9790 -2.9594 -2.8868 -2.8773 -2.7534 -2.7330 -2.5217 -2.4926 -2.4191 -2.3973 -1.6392 -1.6312 -1.5315 -1.5257 -1.0036 -0.9831 -0.9132 -0.8936 -0.8578 -0.8412 -0.8112 -0.7688 -0.7376 -0.6884 -0.6510 -0.6213 -0.5915 -0.5750 -0.4832 -0.4509 -0.4057 -0.3683 -0.3496 -0.3272 -0.2836 -0.2340 -0.2083 -0.1718 -0.1322 -0.1122 -0.0499 -0.0300 -0.0036 0.0371 0.1055 0.1848 0.2172 0.2527 0.2686 0.3154 0.3396 0.3671 0.3924 0.4157 0.4328 0.4627 0.5138 0.5358 0.5451 0.5646 0.6122 0.6390 0.6736 0.7118 0.7569 0.7774 0.8033 0.8256 0.8456 0.8867 0.9477 0.9847 0.9897 1.0747 1.1233 1.1461 1.1795 1.2181 1.2260 1.2780 1.2919 1.3448 2.5286 2.5419 2.5874 2.6010 2.6192 2.6282 2.6884 2.6919 3.0473 3.0518 3.1013 3.1102 3.1241 3.1314 3.1658 3.1794 3.2159 3.2206 3.2586 3.2672 4.3532 4.4149 4.4560 4.5098 4.7466 4.7859 4.8353 4.8581 4.9122 4.9587 5.0047 5.0261 8.1743 8.1756 8.7462 8.7551 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 0.9264 0.9005 0.1925 0.1101 0.0428 0.0255 0.0021 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0413-0.2955 ( 24244 PWs) bands (ev): -13.7799 -13.7796 -13.5546 -13.5544 -12.5368 -12.5354 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3.2459 4.3457 4.3920 4.4252 4.4639 4.7588 4.7916 4.8275 4.9047 4.9318 4.9936 5.0183 5.0560 8.4371 8.4446 8.5593 8.5628 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 0.6449 0.3804 0.1463 0.0877 0.0114 0.0042 0.0012 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2190-0.0856 ( 24220 PWs) bands (ev): -13.7789 -13.7785 -13.5526 -13.5523 -12.5342 -12.5327 -12.3911 -12.3894 -12.3606 -12.3590 -12.2381 -12.2361 -11.9688 -11.9676 -11.9395 -11.9393 -11.8062 -11.8056 -11.7514 -11.7502 -11.7333 -11.7327 -11.7087 -11.7078 -11.6029 -11.6026 -11.5441 -11.5436 -8.6161 -8.6157 -8.5525 -8.5523 -3.1053 -3.0997 -2.9858 -2.9786 -2.9035 -2.8906 -2.7714 -2.7687 -2.4940 -2.4828 -2.4407 -2.4366 -1.5933 -1.5791 -1.5213 -1.5105 -1.0211 -1.0107 -0.9379 -0.9152 -0.8816 -0.8529 -0.8061 -0.7749 -0.7254 -0.6693 -0.6366 -0.6179 -0.5899 -0.5133 -0.4691 -0.4545 -0.4024 -0.3902 -0.3454 -0.3110 -0.2744 -0.2389 -0.2093 -0.1753 -0.1618 -0.1262 -0.0835 -0.0651 -0.0053 0.0525 0.0994 0.1144 0.1563 0.1743 0.2157 0.2266 0.2617 0.2859 0.3215 0.3930 0.4506 0.4874 0.5200 0.5430 0.5794 0.6343 0.6449 0.6929 0.7308 0.7577 0.7810 0.8042 0.8448 0.8858 0.9180 0.9320 0.9756 1.0070 1.0501 1.0971 1.1081 1.1544 1.2089 1.2602 1.2801 1.2958 1.3345 1.3805 2.5253 2.5380 2.5540 2.5581 2.6127 2.6181 2.6764 2.6818 3.0477 3.0746 3.0965 3.1054 3.1282 3.1502 3.1747 3.1838 3.2069 3.2142 3.2702 3.2803 4.3097 4.3714 4.3832 4.4339 4.7108 4.7653 4.8071 4.8618 4.9048 4.9175 4.9821 4.9927 8.2599 8.2684 8.6792 8.6843 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 0.9247 0.6290 0.2530 0.1501 0.0320 0.0065 0.0011 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2190 0.1371 ( 24255 PWs) bands (ev): -13.7786 -13.7783 -13.5526 -13.5524 -12.5324 -12.5311 -12.3943 -12.3931 -12.3597 -12.3583 -12.2348 -12.2328 -11.9738 -11.9730 -11.9425 -11.9424 -11.8146 -11.8139 -11.7471 -11.7454 -11.7313 -11.7308 -11.7045 -11.7035 -11.6022 -11.6018 -11.5406 -11.5403 -8.6150 -8.6147 -8.5547 -8.5545 -3.1039 -3.0981 -2.9861 -2.9717 -2.9011 -2.8982 -2.7716 -2.7590 -2.5085 -2.4959 -2.4257 -2.4146 -1.6290 -1.6156 -1.5130 -1.4887 -1.0201 -1.0096 -0.9486 -0.9409 -0.8594 -0.8356 -0.7984 -0.7742 -0.7275 -0.6772 -0.6345 -0.6179 -0.5840 -0.5626 -0.4959 -0.4398 -0.4197 -0.3548 -0.3143 -0.3014 -0.2563 -0.2481 -0.2225 -0.1587 -0.1485 -0.1112 -0.0758 -0.0591 -0.0155 0.0175 0.0832 0.1057 0.1327 0.1478 0.2101 0.2486 0.3036 0.3332 0.3519 0.3820 0.4626 0.4786 0.5077 0.5246 0.5707 0.6043 0.6440 0.6916 0.7150 0.7480 0.8020 0.8213 0.8307 0.8728 0.8889 0.9319 0.9650 0.9824 1.0340 1.1034 1.1325 1.1690 1.1939 1.2151 1.2821 1.3278 1.3644 1.4214 2.5503 2.5603 2.5842 2.5957 2.6227 2.6346 2.6879 2.6964 3.0399 3.0578 3.0913 3.1040 3.1177 3.1334 3.1634 3.1891 3.2031 3.2236 3.2414 3.2559 4.3153 4.3933 4.4224 4.4517 4.7153 4.7568 4.8215 4.8354 4.8720 4.9354 4.9565 4.9689 8.3262 8.3333 8.7064 8.7189 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 0.9560 0.8540 0.3324 0.1638 0.0666 0.0221 0.0025 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2190-0.3084 ( 24206 PWs) bands (ev): -13.7781 -13.7778 -13.5529 -13.5526 -12.5334 -12.5321 -12.4010 -12.3991 -12.3535 -12.3519 -12.2405 -12.2380 -11.9696 -11.9689 -11.9383 -11.9378 -11.8055 -11.8050 -11.7524 -11.7511 -11.7339 -11.7331 -11.7070 -11.7060 -11.5966 -11.5962 -11.5465 -11.5463 -8.6144 -8.6141 -8.5559 -8.5558 -3.1087 -3.1017 -2.9844 -2.9771 -2.9046 -2.8936 -2.7707 -2.7664 -2.5081 -2.4923 -2.4308 -2.4152 -1.6352 -1.6262 -1.5099 -1.4834 -0.9901 -0.9780 -0.9346 -0.9180 -0.8695 -0.8312 -0.7928 -0.7329 -0.7209 -0.6843 -0.6410 -0.6052 -0.5517 -0.5311 -0.5000 -0.4638 -0.4151 -0.3959 -0.3686 -0.3282 -0.3084 -0.2556 -0.2303 -0.1802 -0.1475 -0.1227 -0.0688 -0.0315 0.0015 0.0404 0.0756 0.1059 0.1387 0.1701 0.2200 0.2723 0.2983 0.3164 0.3485 0.3777 0.4195 0.4491 0.5038 0.5278 0.5535 0.6139 0.6785 0.7100 0.7217 0.7557 0.7950 0.8447 0.8589 0.8893 0.9283 0.9441 0.9668 1.0041 1.0314 1.0995 1.1167 1.1490 1.1886 1.2178 1.2492 1.2913 1.3493 1.3994 2.5555 2.5639 2.5741 2.5861 2.6071 2.6113 2.6409 2.6489 3.0729 3.0811 3.0925 3.1066 3.1270 3.1368 3.1610 3.1936 3.2242 3.2310 3.2435 3.2558 4.3102 4.3553 4.3969 4.4433 4.7020 4.7420 4.8145 4.8599 4.9002 4.9307 4.9800 5.0109 8.5009 8.5150 8.5878 8.5984 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 0.6582 0.5131 0.3120 0.1391 0.0347 0.0173 0.0030 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3016-0.0598 ( 24222 PWs) bands (ev): -13.7784 -13.7781 -13.5526 -13.5523 -12.5367 -12.5351 -12.3885 -12.3875 -12.3609 -12.3586 -12.2352 -12.2328 -11.9818 -11.9816 -11.9434 -11.9430 -11.7986 -11.7983 -11.7534 -11.7530 -11.7358 -11.7350 -11.6975 -11.6965 -11.6044 -11.6040 -11.5415 -11.5413 -8.6151 -8.6148 -8.5543 -8.5541 -3.1128 -3.1059 -2.9949 -2.9806 -2.8951 -2.8927 -2.7733 -2.7643 -2.5053 -2.4963 -2.4521 -2.4380 -1.5904 -1.5851 -1.5178 -1.5002 -1.0150 -0.9940 -0.9351 -0.9095 -0.8646 -0.8376 -0.7984 -0.7726 -0.7489 -0.6810 -0.6367 -0.6017 -0.5601 -0.5366 -0.4846 -0.4436 -0.4164 -0.3717 -0.3295 -0.3140 -0.2692 -0.2424 -0.1887 -0.1555 -0.1288 -0.0931 -0.0587 -0.0284 0.0095 0.0434 0.0792 0.1079 0.1596 0.2141 0.2169 0.2563 0.2881 0.3257 0.3636 0.3860 0.4428 0.4690 0.4975 0.5094 0.5167 0.5779 0.6131 0.6305 0.6945 0.7424 0.7811 0.8115 0.8241 0.8734 0.9219 0.9481 0.9874 1.0128 1.0423 1.0770 1.1144 1.1667 1.2015 1.2286 1.2610 1.2911 1.3136 1.3377 2.5407 2.5452 2.5798 2.5852 2.6594 2.6690 2.6917 2.7019 3.0379 3.0441 3.0767 3.0976 3.1291 3.1395 3.1561 3.1768 3.2031 3.2189 3.2546 3.2703 4.3286 4.3590 4.3934 4.4492 4.7277 4.7449 4.7991 4.8590 4.8823 4.9437 4.9859 5.0188 8.3623 8.3680 8.6493 8.6590 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 0.9618 0.9408 0.5916 0.2377 0.0299 0.0142 0.0042 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3016 0.1629 ( 24230 PWs) bands (ev): -13.7780 -13.7778 -13.5528 -13.5526 -12.5351 -12.5334 -12.3952 -12.3936 -12.3571 -12.3552 -12.2309 -12.2286 -11.9831 -11.9828 -11.9526 -11.9525 -11.8005 -11.8001 -11.7541 -11.7534 -11.7344 -11.7335 -11.6946 -11.6935 -11.5981 -11.5977 -11.5417 -11.5414 -8.6149 -8.6146 -8.5556 -8.5554 -3.1109 -3.1014 -2.9907 -2.9767 -2.9034 -2.8949 -2.7749 -2.7570 -2.5414 -2.5199 -2.4045 -2.3856 -1.6301 -1.6163 -1.5370 -1.5305 -1.0192 -0.9991 -0.9253 -0.8914 -0.8558 -0.8363 -0.7898 -0.7525 -0.7181 -0.6919 -0.6243 -0.6002 -0.5708 -0.5259 -0.4921 -0.4831 -0.4070 -0.3807 -0.3670 -0.2945 -0.2451 -0.2353 -0.1819 -0.1437 -0.1215 -0.1081 -0.0564 -0.0379 0.0160 0.0448 0.0723 0.0851 0.1439 0.1765 0.2356 0.2566 0.2956 0.3274 0.3777 0.4116 0.4331 0.4495 0.5264 0.5528 0.5691 0.6046 0.6181 0.6554 0.6967 0.7231 0.7532 0.8013 0.8125 0.8448 0.8654 0.9255 0.9564 0.9895 1.0403 1.0821 1.1012 1.1534 1.1874 1.2070 1.2883 1.3212 1.3351 1.3884 2.5765 2.5816 2.6319 2.6329 2.6494 2.6555 2.7060 2.7159 3.0419 3.0497 3.0735 3.0875 3.0981 3.1261 3.1417 3.1726 3.1821 3.1970 3.2302 3.2570 4.3333 4.3654 4.4482 4.4908 4.7326 4.7549 4.8160 4.8356 4.8941 4.9215 4.9486 4.9858 8.4324 8.4372 8.6338 8.6402 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 0.9493 0.9137 0.6480 0.3965 0.2313 0.0370 0.0121 0.0013 0.0006 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 k = 0.3333-0.3016-0.2826 ( 24208 PWs) bands (ev): -13.7779 -13.7776 -13.5525 -13.5523 -12.5365 -12.5347 -12.3927 -12.3903 -12.3612 -12.3589 -12.2367 -12.2336 -11.9810 -11.9805 -11.9440 -11.9438 -11.7977 -11.7975 -11.7542 -11.7533 -11.7365 -11.7358 -11.6963 -11.6953 -11.5982 -11.5978 -11.5432 -11.5430 -8.6136 -8.6133 -8.5578 -8.5576 -3.1119 -3.1040 -2.9946 -2.9821 -2.9086 -2.8963 -2.7764 -2.7686 -2.5218 -2.5044 -2.4157 -2.4023 -1.6289 -1.6242 -1.5189 -1.4994 -0.9979 -0.9643 -0.9343 -0.9122 -0.8735 -0.8583 -0.7966 -0.7487 -0.7155 -0.6549 -0.5996 -0.5803 -0.5437 -0.5229 -0.4806 -0.4469 -0.4156 -0.3989 -0.3821 -0.3243 -0.2870 -0.2244 -0.1838 -0.1618 -0.1188 -0.0918 -0.0778 -0.0307 0.0019 0.0161 0.0720 0.0904 0.1550 0.1751 0.1812 0.2260 0.3016 0.3367 0.3849 0.3988 0.4420 0.4748 0.5002 0.5173 0.5335 0.6155 0.6629 0.6791 0.7247 0.7418 0.7868 0.8077 0.8440 0.8844 0.9187 0.9369 0.9629 0.9918 1.0111 1.0756 1.1011 1.1469 1.1633 1.2112 1.2618 1.2864 1.3050 1.3630 2.5720 2.5769 2.5912 2.5957 2.6488 2.6550 2.6802 2.6829 3.0325 3.0597 3.0782 3.0893 3.1130 3.1218 3.1489 3.1931 3.2108 3.2194 3.2392 3.2643 4.3397 4.3569 4.4089 4.4358 4.7237 4.7579 4.7871 4.8768 4.9050 4.9295 4.9806 5.0204 8.5215 8.5272 8.6464 8.6634 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 0.9741 0.8347 0.5663 0.3658 0.0917 0.0503 0.0071 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.0818 ev ! total energy = -597.38916138 Ry Harris-Foulkes estimate = -597.38916138 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.59826449 Ry hartree contribution = 115.77291746 Ry xc contribution = -215.80386601 Ry ewald contribution = -380.75799674 Ry smearing contrib. (-TS) = -0.00195160 Ry convergence has been achieved in 26 iterations Writing output data file FeTeBr7.save init_run : 11.91s CPU 6.96s WALL ( 1 calls) electrons : 621.54s CPU 415.80s WALL ( 1 calls) Called by init_run: wfcinit : 9.86s CPU 5.66s WALL ( 1 calls) potinit : 0.42s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 467.71s CPU 334.80s WALL ( 27 calls) sum_band : 140.83s CPU 73.49s WALL ( 27 calls) v_of_rho : 0.79s CPU 0.40s WALL ( 27 calls) v_h : 0.09s CPU 0.05s WALL ( 27 calls) v_xc : 0.70s CPU 0.36s WALL ( 27 calls) newd : 11.09s CPU 6.51s WALL ( 27 calls) mix_rho : 0.85s CPU 0.43s WALL ( 27 calls) Called by c_bands: init_us_2 : 2.00s CPU 0.96s WALL ( 770 calls) cegterg : 448.78s CPU 324.70s WALL ( 378 calls) Called by sum_band: sum_band:bec : 8.49s CPU 4.34s WALL ( 378 calls) addusdens : 6.08s CPU 4.02s WALL ( 27 calls) Called by *egterg: h_psi : 345.00s CPU 225.44s WALL ( 1219 calls) s_psi : 16.56s CPU 14.42s WALL ( 1219 calls) g_psi : 0.24s CPU 0.29s WALL ( 827 calls) cdiaghg : 50.53s CPU 50.16s WALL ( 1191 calls) cegterg:over : 12.61s CPU 12.63s WALL ( 827 calls) cegterg:upda : 9.12s CPU 8.90s WALL ( 827 calls) cegterg:last : 4.82s CPU 4.80s WALL ( 378 calls) cdiaghg:chol : 2.02s CPU 2.03s WALL ( 1191 calls) cdiaghg:inve : 1.53s CPU 1.54s WALL ( 1191 calls) cdiaghg:para : 3.41s CPU 3.47s WALL ( 2382 calls) Called by h_psi: h_psi:vloc : 305.30s CPU 194.47s WALL ( 1219 calls) h_psi:vnl : 38.40s CPU 30.06s WALL ( 1219 calls) add_vuspsi : 17.64s CPU 14.01s WALL ( 1219 calls) General routines calbec : 38.40s CPU 25.00s WALL ( 1597 calls) fft : 2.72s CPU 1.41s WALL ( 831 calls) ffts : 0.53s CPU 0.28s WALL ( 216 calls) fftw : 391.79s CPU 237.58s WALL ( 610612 calls) interpolate : 0.98s CPU 0.51s WALL ( 216 calls) Parallel routines fft_scatter : 249.30s CPU 161.69s WALL ( 611659 calls) PWSCF : 10m46.92s CPU 7m21.29s WALL This run was terminated on: 22:15:50 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=