Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:50 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 39 24 7 1993 959 147 Max 40 25 8 2000 983 153 Sum 2859 1775 515 143777 69853 10813 bravais-lattice index = 14 lattice parameter (alat) = 12.1033 a.u. unit-cell volume = 2043.3047 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 259.0000 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)= 12.103315 celldm(2)= 1.000000 celldm(3)= 1.212997 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.312004 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.312004 0.950081 0.000000 ) a(3) = ( 0.000000 0.000000 1.212997 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.328398 -0.000000 ) b(2) = ( 0.000000 1.052542 -0.000000 ) b(3) = ( 0.000000 0.000000 0.824405 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 S 6.00 32.06500 S( 1.00) Rb 9.00 85.46780 Rb( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2748015), wk = 0.0416667 k( 3) = ( 0.0000000 0.2631355 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2631355 0.2748015), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5262711 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5262711 0.2748015), wk = 0.0416667 k( 7) = ( 0.2500000 0.0820994 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0820994 0.2748015), wk = 0.0416667 k( 9) = ( 0.2500000 0.3452349 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.3452349 0.2748015), wk = 0.0416667 k( 11) = ( 0.2500000 -0.4441717 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4441717 0.2748015), wk = 0.0416667 k( 13) = ( 0.2500000 -0.1810361 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1810361 0.2748015), wk = 0.0416667 k( 15) = ( -0.5000000 -0.1641988 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.1641988 0.2748015), wk = 0.0416667 k( 17) = ( -0.5000000 0.0989368 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.0989368 0.2748015), wk = 0.0416667 k( 19) = ( -0.5000000 -0.6904699 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.6904699 0.2748015), wk = 0.0416667 k( 21) = ( 0.0000000 -0.2631355 0.2748015), wk = 0.0416667 k( 22) = ( -0.2500000 -0.0820994 0.2748015), wk = 0.0416667 k( 23) = ( -0.2500000 -0.3452349 0.2748015), wk = 0.0416667 k( 24) = ( -0.2500000 0.4441717 0.2748015), wk = 0.0416667 k( 25) = ( -0.2500000 0.1810361 0.2748015), wk = 0.0416667 k( 26) = ( 0.5000000 -0.0989368 0.2748015), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 21) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0416667 k( 22) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 23) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.2500000 0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 26) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0416667 Dense grid: 143777 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 69853 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 258, 86) NL pseudopotentials 0.67 Mb ( 129, 340) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2000) G-vector shells 0.01 Mb ( 1020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 258, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.89 Mb ( 340, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.90841, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.24E-04, avg # of iterations = 3.9 total cpu time spent up to now is 34.3 secs total energy = -362.81801800 Ry Harris-Foulkes estimate = -363.04539000 Ry estimated scf accuracy < 0.38076964 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 4.7 total cpu time spent up to now is 47.1 secs total energy = -362.88799490 Ry Harris-Foulkes estimate = -362.98111046 Ry estimated scf accuracy < 0.16946230 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.5 secs total energy = -362.92943935 Ry Harris-Foulkes estimate = -362.93601241 Ry estimated scf accuracy < 0.01389374 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 6.9 total cpu time spent up to now is 71.5 secs total energy = -362.93284291 Ry Harris-Foulkes estimate = -362.93403226 Ry estimated scf accuracy < 0.00266592 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 5.0 total cpu time spent up to now is 83.9 secs total energy = -362.93345893 Ry Harris-Foulkes estimate = -362.93351774 Ry estimated scf accuracy < 0.00016562 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 93.8 secs total energy = -362.93350211 Ry Harris-Foulkes estimate = -362.93349870 Ry estimated scf accuracy < 0.00000424 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 106.2 secs total energy = -362.93350428 Ry Harris-Foulkes estimate = -362.93350404 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.8 secs total energy = -362.93350446 Ry Harris-Foulkes estimate = -362.93350441 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 129.2 secs total energy = -362.93350448 Ry Harris-Foulkes estimate = -362.93350448 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 3.0 total cpu time spent up to now is 140.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8725 PWs) bands (ev): -22.2181 -22.2181 -22.1990 -22.1990 -21.6848 -21.6848 -21.6767 -21.6767 -10.6846 -10.6846 -10.6232 -10.6232 -7.7397 -7.7397 -7.6445 -7.6445 -6.9988 -6.9988 -6.9177 -6.9177 -6.5654 -6.5654 -6.4395 -6.4395 -6.2078 -6.2078 -6.1060 -6.1060 -6.0636 -6.0636 -6.0103 -6.0103 -5.8277 -5.8277 -5.6259 -5.6259 -5.5800 -5.5800 -5.5267 -5.5267 -4.9893 -4.9893 -4.9101 -4.9101 -0.5286 -0.5286 -0.1338 -0.1338 -0.0854 -0.0854 0.4682 0.4682 0.9599 0.9599 1.0558 1.0558 2.8532 2.8532 2.9030 2.9030 2.9249 2.9249 2.9472 2.9472 3.4789 3.4789 3.5230 3.5230 4.2630 4.2630 4.3222 4.3222 6.0625 6.0625 6.9571 6.9571 7.1525 7.1525 7.4678 7.4678 8.2525 8.2525 8.9271 8.9271 9.2410 9.2410 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 0.0000 0.0000 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 0.2748 ( 8728 PWs) bands (ev): -22.2133 -22.2133 -22.2038 -22.2038 -21.6828 -21.6828 -21.6788 -21.6788 -10.6718 -10.6718 -10.6413 -10.6413 -7.7136 -7.7136 -7.6657 -7.6657 -6.9796 -6.9796 -6.9395 -6.9395 -6.5161 -6.5161 -6.4554 -6.4554 -6.1913 -6.1913 -6.1289 -6.1288 -6.0591 -6.0591 -6.0153 -6.0153 -5.7550 -5.7550 -5.6269 -5.6269 -5.5879 -5.5879 -5.5627 -5.5627 -5.0106 -5.0106 -4.9601 -4.9601 -0.4145 -0.4145 -0.1930 -0.1930 0.0052 0.0052 0.3067 0.3067 0.9572 0.9572 1.0069 1.0069 2.8555 2.8555 2.8965 2.8965 2.9336 2.9336 2.9424 2.9424 3.4979 3.4979 3.5244 3.5244 4.3299 4.3299 4.3779 4.3779 6.3134 6.3134 6.7855 6.7855 7.2948 7.2948 7.8193 7.8193 7.8383 7.8383 8.4821 8.4821 9.3753 9.3978 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 0.0000 0.0000 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 0.2631-0.0000 ( 8720 PWs) bands (ev): -22.2177 -22.2177 -22.1991 -22.1991 -21.6849 -21.6849 -21.6767 -21.6767 -10.6824 -10.6819 -10.6367 -10.6361 -7.8283 -7.8098 -7.7019 -7.6945 -6.9805 -6.9599 -6.9178 -6.8896 -6.5635 -6.5043 -6.4267 -6.4164 -6.1789 -6.1453 -6.1310 -6.0968 -6.0835 -6.0345 -6.0196 -5.9726 -5.8202 -5.7353 -5.6263 -5.5977 -5.5599 -5.5490 -5.5411 -5.5064 -5.0195 -4.9751 -4.9107 -4.8668 -0.5906 -0.5831 -0.2357 -0.2340 0.0822 0.0896 0.4596 0.4632 0.9227 0.9296 0.9628 0.9661 2.6955 2.7062 2.8056 2.8129 2.8479 2.8675 3.0261 3.0363 3.3236 3.3443 3.3981 3.4134 4.3134 4.3150 4.4047 4.4077 6.3895 6.3962 7.1411 7.1484 7.2808 7.2917 7.6757 7.6860 8.1978 8.2068 8.9540 8.9603 9.1676 9.1772 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 0.0000 0.0000 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 0.2631 0.2748 ( 8721 PWs) bands (ev): -22.2131 -22.2131 -22.2037 -22.2037 -21.6829 -21.6829 -21.6787 -21.6787 -10.6733 -10.6730 -10.6505 -10.6502 -7.7964 -7.7823 -7.7322 -7.7253 -6.9708 -6.9544 -6.9196 -6.8988 -6.5173 -6.4770 -6.4360 -6.4234 -6.1661 -6.1477 -6.1210 -6.0885 -6.0639 -6.0446 -6.0291 -5.9981 -5.7398 -5.6815 -5.6284 -5.6039 -5.5709 -5.5497 -5.5400 -5.5314 -5.0340 -5.0065 -4.9743 -4.9363 -0.5301 -0.5253 -0.3507 -0.3493 0.1984 0.2029 0.3797 0.3832 0.9195 0.9253 0.9504 0.9533 2.7819 2.7957 2.8394 2.8439 2.9003 2.9066 2.9961 2.9970 3.3088 3.3169 3.3565 3.3657 4.3402 4.3424 4.3822 4.3861 6.5264 6.5315 6.9150 6.9172 7.4638 7.4710 7.7549 7.7581 8.2818 8.2898 8.6281 8.6315 9.2884 9.2952 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 0.0000 0.0000 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 = 0.0000-0.5263 0.0000 ( 8728 PWs) bands (ev): -22.2173 -22.2173 -22.1991 -22.1991 -21.6850 -21.6850 -21.6766 -21.6766 -10.6656 -10.6656 -10.6639 -10.6639 -7.8448 -7.8448 -7.7907 -7.7907 -6.9676 -6.9676 -6.8797 -6.8797 -6.5082 -6.5082 -6.4050 -6.4050 -6.1598 -6.1598 -6.0915 -6.0915 -6.0534 -6.0534 -5.9804 -5.9804 -5.7182 -5.7182 -5.5775 -5.5775 -5.5602 -5.5602 -5.4889 -5.4889 -4.9837 -4.9837 -4.9006 -4.9006 -0.4909 -0.4909 -0.4777 -0.4777 0.3577 0.3577 0.3657 0.3657 0.8296 0.8296 0.9015 0.9015 2.6242 2.6242 2.7411 2.7411 2.8310 2.8310 3.0014 3.0014 3.2324 3.2324 3.2689 3.2689 4.3247 4.3247 4.5115 4.5115 7.0812 7.0812 7.0913 7.0913 7.4216 7.4216 7.4646 7.4646 8.7796 8.7796 8.9677 8.9678 9.0006 9.0006 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 0.0000 0.0000 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 = 0.0000-0.5263 0.2748 ( 8734 PWs) bands (ev): -22.2128 -22.2128 -22.2037 -22.2037 -21.6829 -21.6829 -21.6787 -21.6787 -10.6676 -10.6671 -10.6668 -10.6663 -7.8341 -7.8321 -7.8072 -7.8054 -6.9456 -6.9395 -6.9027 -6.8945 -6.4856 -6.4539 -6.4387 -6.3998 -6.1286 -6.1245 -6.0871 -6.0780 -6.0587 -6.0545 -6.0151 -6.0106 -5.6596 -5.6551 -5.6005 -5.5735 -5.5662 -5.5273 -5.5036 -5.4914 -5.0227 -5.0157 -4.9646 -4.9621 -0.5382 -0.5341 -0.5313 -0.5269 0.3878 0.3882 0.3924 0.3938 0.8571 0.8626 0.8935 0.8991 2.7635 2.7774 2.7941 2.7985 2.9336 2.9382 2.9514 2.9559 3.1581 3.1622 3.1874 3.1910 4.3282 4.3336 4.4254 4.4307 6.8204 6.8269 6.8396 6.8456 7.7842 7.7960 7.8239 7.8347 8.8121 8.8165 8.9415 8.9420 9.1973 9.2076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0821-0.0000 ( 8720 PWs) bands (ev): -22.2177 -22.2177 -22.1991 -22.1991 -21.6849 -21.6849 -21.6767 -21.6767 -10.6824 -10.6819 -10.6367 -10.6361 -7.8283 -7.8098 -7.7019 -7.6945 -6.9805 -6.9599 -6.9178 -6.8896 -6.5635 -6.5043 -6.4267 -6.4164 -6.1789 -6.1453 -6.1310 -6.0968 -6.0835 -6.0345 -6.0196 -5.9726 -5.8202 -5.7353 -5.6263 -5.5977 -5.5599 -5.5490 -5.5411 -5.5064 -5.0195 -4.9751 -4.9107 -4.8668 -0.5906 -0.5831 -0.2357 -0.2340 0.0822 0.0896 0.4596 0.4632 0.9227 0.9296 0.9628 0.9661 2.6955 2.7062 2.8056 2.8129 2.8479 2.8675 3.0261 3.0363 3.3236 3.3443 3.3981 3.4134 4.3134 4.3150 4.4047 4.4077 6.3895 6.3962 7.1410 7.1484 7.2808 7.2917 7.6757 7.6860 8.1978 8.2068 8.9540 8.9603 9.1676 9.1772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0821 0.2748 ( 8721 PWs) bands (ev): -22.2131 -22.2131 -22.2037 -22.2037 -21.6829 -21.6829 -21.6787 -21.6787 -10.6733 -10.6730 -10.6505 -10.6502 -7.7964 -7.7823 -7.7322 -7.7253 -6.9708 -6.9544 -6.9196 -6.8988 -6.5173 -6.4770 -6.4360 -6.4234 -6.1661 -6.1477 -6.1210 -6.0885 -6.0639 -6.0446 -6.0291 -5.9981 -5.7398 -5.6815 -5.6284 -5.6039 -5.5709 -5.5497 -5.5400 -5.5314 -5.0340 -5.0065 -4.9743 -4.9363 -0.5301 -0.5253 -0.3507 -0.3493 0.1984 0.2029 0.3797 0.3832 0.9195 0.9253 0.9504 0.9534 2.7820 2.7957 2.8394 2.8439 2.9003 2.9066 2.9961 2.9970 3.3088 3.3169 3.3565 3.3657 4.3402 4.3424 4.3821 4.3861 6.5264 6.5315 6.9150 6.9172 7.4638 7.4710 7.7549 7.7581 8.2818 8.2897 8.6281 8.6315 9.2885 9.2952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3452-0.0000 ( 8722 PWs) bands (ev): -22.2173 -22.2173 -22.1991 -22.1991 -21.6850 -21.6850 -21.6766 -21.6766 -10.6690 -10.6685 -10.6613 -10.6605 -7.8472 -7.8311 -7.8024 -7.7898 -6.9856 -6.9540 -6.8887 -6.8648 -6.5069 -6.5016 -6.4239 -6.3864 -6.1651 -6.1484 -6.1093 -6.0960 -6.0478 -6.0266 -5.9801 -5.9740 -5.7678 -5.6762 -5.6161 -5.5775 -5.5500 -5.5481 -5.5095 -5.4951 -4.9808 -4.9461 -4.9445 -4.8827 -0.5021 -0.4953 -0.4663 -0.4603 0.3528 0.3545 0.3673 0.3714 0.8256 0.8284 0.9061 0.9072 2.6290 2.6512 2.7364 2.7586 2.7742 2.7749 3.0173 3.0182 3.2452 3.2498 3.2635 3.2752 4.3184 4.3215 4.5138 4.5166 6.9602 6.9649 7.1727 7.1865 7.4225 7.4257 7.4420 7.4540 8.5855 8.5933 8.8021 8.8052 9.3198 9.3262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3452 0.2748 ( 8735 PWs) bands (ev): -22.2128 -22.2128 -22.2037 -22.2037 -21.6829 -21.6829 -21.6787 -21.6787 -10.6692 -10.6690 -10.6653 -10.6648 -7.8342 -7.8257 -7.8115 -7.8058 -6.9571 -6.9431 -6.8973 -6.8838 -6.4732 -6.4721 -6.4172 -6.3952 -6.1470 -6.1438 -6.0928 -6.0673 -6.0545 -6.0361 -6.0099 -6.0091 -5.6865 -5.6240 -5.6058 -5.5860 -5.5478 -5.5347 -5.5190 -5.5118 -5.0103 -5.0046 -4.9913 -4.9431 -0.5380 -0.5331 -0.5193 -0.5176 0.3843 0.3869 0.3942 0.3946 0.8505 0.8522 0.8933 0.8938 2.7703 2.7812 2.8220 2.8335 2.8637 2.8696 2.9921 3.0059 3.1561 3.1712 3.1763 3.1920 4.3319 4.3330 4.4282 4.4301 6.7752 6.7768 6.8498 6.8535 7.7826 7.7863 7.8296 7.8342 8.6438 8.6481 8.6710 8.6739 9.3449 9.3486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4442 0.0000 ( 8732 PWs) bands (ev): -22.2171 -22.2171 -22.1992 -22.1992 -21.6849 -21.6849 -21.6765 -21.6765 -10.7050 -10.7046 -10.6436 -10.6427 -7.8980 -7.8813 -7.7432 -7.7317 -7.0087 -6.9709 -6.8822 -6.8559 -6.5264 -6.4751 -6.4142 -6.3944 -6.1906 -6.1702 -6.1522 -6.0759 -6.0340 -6.0211 -5.9991 -5.9601 -5.7061 -5.6520 -5.6423 -5.5982 -5.5436 -5.5079 -5.4872 -5.4748 -5.0349 -4.9976 -4.8307 -4.7974 -0.5932 -0.5830 -0.2017 -0.1990 0.0437 0.0518 0.4017 0.4044 0.7474 0.7478 0.9033 0.9145 2.6926 2.7092 2.8156 2.8175 2.9026 2.9067 2.9476 2.9638 3.2125 3.2344 3.4051 3.4200 4.2497 4.2506 4.5037 4.5093 6.2646 6.2678 7.1428 7.1464 7.3169 7.3218 7.9393 7.9431 8.5384 8.5437 8.8668 8.8729 9.3798 9.3896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4442 0.2748 ( 8729 PWs) bands (ev): -22.2126 -22.2126 -22.2036 -22.2036 -21.6828 -21.6828 -21.6786 -21.6786 -10.6921 -10.6919 -10.6615 -10.6610 -7.8597 -7.8477 -7.7791 -7.7758 -6.9745 -6.9610 -6.9001 -6.8809 -6.4940 -6.4605 -6.4047 -6.3842 -6.1737 -6.1482 -6.1286 -6.0842 -6.0389 -6.0181 -6.0054 -5.9971 -5.6542 -5.6197 -5.6035 -5.5879 -5.5340 -5.5157 -5.4936 -5.4810 -5.0370 -5.0178 -4.9273 -4.9012 -0.5259 -0.5186 -0.3290 -0.3278 0.1558 0.1614 0.3247 0.3271 0.7933 0.7948 0.8617 0.8699 2.7957 2.8043 2.8231 2.8284 2.8592 2.8662 2.9922 2.9979 3.2334 3.2393 3.3447 3.3564 4.3140 4.3150 4.4271 4.4313 6.4499 6.4518 6.9407 6.9432 7.4565 7.4594 7.8837 7.8857 8.5416 8.5476 8.7659 8.7753 9.2574 9.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1810-0.0000 ( 8716 PWs) bands (ev): -22.2175 -22.2175 -22.1991 -22.1991 -21.6849 -21.6849 -21.6766 -21.6766 -10.7066 -10.7060 -10.6308 -10.6305 -7.8633 -7.8629 -7.6349 -7.6349 -7.0195 -7.0060 -6.9008 -6.8950 -6.5528 -6.4847 -6.4259 -6.4072 -6.2343 -6.1830 -6.1489 -6.0971 -6.0705 -6.0467 -5.9722 -5.9653 -5.7336 -5.7312 -5.6217 -5.5825 -5.5607 -5.5447 -5.5163 -5.5100 -5.0658 -5.0227 -4.8300 -4.7746 -0.5301 -0.5301 -0.1832 -0.1727 -0.0655 -0.0647 0.4227 0.4239 0.8417 0.8508 0.9424 0.9665 2.8343 2.8389 2.8542 2.8620 2.9016 2.9129 2.9189 2.9218 3.3960 3.3994 3.5828 3.5865 4.2176 4.2188 4.4004 4.4034 5.9184 5.9272 7.0630 7.0671 7.0784 7.0800 7.9779 7.9814 8.2607 8.2636 8.9048 8.9155 9.2634 9.2664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1810 0.2748 ( 8732 PWs) bands (ev): -22.2129 -22.2129 -22.2037 -22.2037 -21.6828 -21.6828 -21.6786 -21.6786 -10.6904 -10.6900 -10.6525 -10.6524 -7.8103 -7.8100 -7.6966 -7.6966 -6.9863 -6.9750 -6.9265 -6.9202 -6.5018 -6.4544 -6.4307 -6.4265 -6.2030 -6.1608 -6.1526 -6.1049 -6.0479 -6.0432 -5.9978 -5.9928 -5.6908 -5.6672 -5.6029 -5.5982 -5.5546 -5.5498 -5.5193 -5.5167 -5.0411 -5.0400 -4.9353 -4.8864 -0.4140 -0.4138 -0.1819 -0.1814 -0.0383 -0.0299 0.2626 0.2660 0.8577 0.8587 0.9073 0.9221 2.8408 2.8431 2.8714 2.8767 2.8933 2.9032 2.9071 2.9094 3.4379 3.4418 3.5359 3.5398 4.2970 4.3003 4.3872 4.3907 6.2458 6.2497 6.8323 6.8349 7.2838 7.2845 7.8734 7.8741 8.1678 8.1717 8.5144 8.5226 9.3699 9.3754 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 0.0000 0.0000 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 =-0.5000-0.1642 0.0000 ( 8728 PWs) bands (ev): -22.2173 -22.2173 -22.1991 -22.1991 -21.6850 -21.6850 -21.6766 -21.6766 -10.6656 -10.6656 -10.6639 -10.6639 -7.8448 -7.8448 -7.7907 -7.7907 -6.9676 -6.9676 -6.8797 -6.8797 -6.5082 -6.5082 -6.4050 -6.4050 -6.1598 -6.1598 -6.0915 -6.0915 -6.0534 -6.0534 -5.9804 -5.9804 -5.7182 -5.7182 -5.5775 -5.5775 -5.5602 -5.5602 -5.4889 -5.4889 -4.9837 -4.9837 -4.9006 -4.9006 -0.4909 -0.4909 -0.4777 -0.4777 0.3577 0.3577 0.3657 0.3657 0.8296 0.8296 0.9015 0.9015 2.6242 2.6242 2.7411 2.7411 2.8310 2.8310 3.0014 3.0014 3.2324 3.2324 3.2689 3.2689 4.3247 4.3247 4.5115 4.5115 7.0812 7.0812 7.0913 7.0913 7.4216 7.4216 7.4646 7.4646 8.7796 8.7796 8.9677 8.9677 9.0006 9.0006 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 0.0000 0.0000 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 =-0.5000-0.1642 0.2748 ( 8734 PWs) bands (ev): -22.2128 -22.2128 -22.2037 -22.2037 -21.6829 -21.6829 -21.6787 -21.6787 -10.6676 -10.6671 -10.6668 -10.6663 -7.8341 -7.8321 -7.8072 -7.8054 -6.9456 -6.9395 -6.9027 -6.8945 -6.4856 -6.4539 -6.4387 -6.3998 -6.1286 -6.1245 -6.0871 -6.0780 -6.0587 -6.0545 -6.0151 -6.0106 -5.6596 -5.6551 -5.6005 -5.5735 -5.5662 -5.5273 -5.5036 -5.4914 -5.0227 -5.0156 -4.9646 -4.9621 -0.5382 -0.5341 -0.5313 -0.5269 0.3878 0.3882 0.3924 0.3938 0.8571 0.8626 0.8935 0.8991 2.7635 2.7774 2.7941 2.7985 2.9336 2.9382 2.9514 2.9559 3.1581 3.1622 3.1874 3.1910 4.3282 4.3336 4.4254 4.4307 6.8204 6.8269 6.8396 6.8456 7.7842 7.7960 7.8239 7.8347 8.8121 8.8165 8.9414 8.9420 9.1403 9.1971 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 0.0000 0.0000 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 =-0.5000 0.0989 0.0000 ( 8732 PWs) bands (ev): -22.2171 -22.2171 -22.1992 -22.1992 -21.6849 -21.6849 -21.6765 -21.6765 -10.7050 -10.7046 -10.6436 -10.6427 -7.8980 -7.8813 -7.7432 -7.7317 -7.0087 -6.9709 -6.8822 -6.8559 -6.5264 -6.4751 -6.4142 -6.3944 -6.1906 -6.1702 -6.1522 -6.0759 -6.0340 -6.0211 -5.9991 -5.9601 -5.7061 -5.6520 -5.6423 -5.5982 -5.5436 -5.5079 -5.4872 -5.4748 -5.0349 -4.9975 -4.8307 -4.7974 -0.5932 -0.5830 -0.2017 -0.1990 0.0437 0.0518 0.4017 0.4044 0.7474 0.7478 0.9033 0.9145 2.6926 2.7092 2.8156 2.8175 2.9026 2.9067 2.9476 2.9638 3.2125 3.2344 3.4051 3.4200 4.2497 4.2506 4.5037 4.5093 6.2646 6.2678 7.1428 7.1464 7.3169 7.3218 7.9393 7.9431 8.5384 8.5437 8.8668 8.8729 9.3797 9.3895 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 0.0000 0.0000 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 =-0.5000 0.0989 0.2748 ( 8729 PWs) bands (ev): -22.2126 -22.2126 -22.2036 -22.2036 -21.6828 -21.6828 -21.6786 -21.6786 -10.6921 -10.6919 -10.6615 -10.6609 -7.8597 -7.8477 -7.7791 -7.7758 -6.9745 -6.9610 -6.9001 -6.8809 -6.4940 -6.4605 -6.4046 -6.3842 -6.1737 -6.1482 -6.1285 -6.0842 -6.0389 -6.0181 -6.0054 -5.9971 -5.6542 -5.6197 -5.6035 -5.5879 -5.5340 -5.5157 -5.4936 -5.4810 -5.0370 -5.0178 -4.9273 -4.9012 -0.5259 -0.5186 -0.3290 -0.3278 0.1558 0.1614 0.3247 0.3271 0.7933 0.7948 0.8617 0.8699 2.7957 2.8043 2.8231 2.8285 2.8591 2.8662 2.9922 2.9979 3.2334 3.2393 3.3447 3.3564 4.3140 4.3150 4.4271 4.4313 6.4499 6.4518 6.9407 6.9432 7.4565 7.4594 7.8837 7.8857 8.5416 8.5476 8.7659 8.7753 9.2574 9.2726 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 0.0000 0.0000 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 =-0.5000-0.6905 0.0000 ( 8774 PWs) bands (ev): -22.2169 -22.2169 -22.1992 -22.1992 -21.6848 -21.6848 -21.6764 -21.6764 -10.7283 -10.7283 -10.6377 -10.6377 -7.9466 -7.9466 -7.6572 -7.6572 -7.0334 -7.0334 -6.8532 -6.8532 -6.4834 -6.4834 -6.4383 -6.4383 -6.1847 -6.1847 -6.0969 -6.0969 -6.0392 -6.0392 -5.9360 -5.9360 -5.7393 -5.7393 -5.5848 -5.5848 -5.5229 -5.5229 -5.4628 -5.4628 -5.0267 -5.0267 -4.7407 -4.7407 -0.5316 -0.5316 -0.1594 -0.1594 -0.0441 -0.0441 0.3360 0.3360 0.6480 0.6480 0.9150 0.9150 2.8049 2.8049 2.8496 2.8496 2.8662 2.8662 2.8937 2.8937 3.3261 3.3261 3.6367 3.6367 4.1884 4.1884 4.4755 4.4755 5.8204 5.8204 7.0256 7.0256 7.1663 7.1663 8.2400 8.2400 8.5283 8.5283 8.7598 8.7598 9.3911 9.3912 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 0.0000 0.0000 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 =-0.5000-0.6905 0.2748 ( 8724 PWs) bands (ev): -22.2124 -22.2124 -22.2036 -22.2036 -21.6827 -21.6827 -21.6785 -21.6785 -10.7087 -10.7087 -10.6635 -10.6635 -7.8821 -7.8821 -7.7389 -7.7389 -6.9839 -6.9839 -6.8944 -6.8944 -6.4475 -6.4475 -6.4201 -6.4201 -6.1681 -6.1681 -6.1141 -6.1141 -6.0325 -6.0325 -5.9792 -5.9792 -5.6560 -5.6560 -5.5652 -5.5652 -5.5194 -5.5194 -5.4770 -5.4770 -5.0202 -5.0202 -4.8693 -4.8693 -0.4129 -0.4129 -0.1696 -0.1696 -0.0303 -0.0303 0.2057 0.2057 0.7072 0.7072 0.8261 0.8261 2.8231 2.8231 2.8538 2.8538 2.8646 2.8646 2.8865 2.8865 3.3904 3.3904 3.5494 3.5494 4.2847 4.2847 4.4139 4.4139 6.1882 6.1882 6.8541 6.8541 7.2925 7.2925 7.9111 7.9111 8.4453 8.4453 8.5483 8.5483 9.5094 9.5197 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 0.0000 0.0000 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 = 0.0000-0.2631 0.2748 ( 8721 PWs) bands (ev): -22.2131 -22.2131 -22.2037 -22.2037 -21.6829 -21.6829 -21.6787 -21.6787 -10.6733 -10.6730 -10.6505 -10.6502 -7.7964 -7.7823 -7.7322 -7.7253 -6.9708 -6.9544 -6.9196 -6.8988 -6.5173 -6.4770 -6.4360 -6.4234 -6.1661 -6.1477 -6.1210 -6.0885 -6.0639 -6.0446 -6.0291 -5.9981 -5.7398 -5.6815 -5.6284 -5.6039 -5.5709 -5.5497 -5.5400 -5.5314 -5.0340 -5.0065 -4.9743 -4.9363 -0.5301 -0.5253 -0.3507 -0.3493 0.1984 0.2029 0.3797 0.3832 0.9195 0.9253 0.9504 0.9534 2.7820 2.7957 2.8394 2.8439 2.9003 2.9066 2.9961 2.9970 3.3088 3.3169 3.3565 3.3657 4.3402 4.3424 4.3821 4.3861 6.5264 6.5315 6.9150 6.9172 7.4638 7.4710 7.7549 7.7581 8.2818 8.2897 8.6281 8.6315 9.2884 9.2951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.0821 0.2748 ( 8721 PWs) bands (ev): -22.2131 -22.2131 -22.2037 -22.2037 -21.6829 -21.6829 -21.6787 -21.6787 -10.6733 -10.6730 -10.6505 -10.6502 -7.7964 -7.7823 -7.7322 -7.7253 -6.9708 -6.9544 -6.9196 -6.8988 -6.5173 -6.4770 -6.4360 -6.4234 -6.1661 -6.1477 -6.1210 -6.0885 -6.0639 -6.0446 -6.0291 -5.9981 -5.7398 -5.6815 -5.6284 -5.6039 -5.5709 -5.5497 -5.5400 -5.5314 -5.0340 -5.0065 -4.9743 -4.9363 -0.5301 -0.5253 -0.3507 -0.3493 0.1984 0.2029 0.3797 0.3832 0.9195 0.9253 0.9504 0.9533 2.7819 2.7957 2.8394 2.8439 2.9003 2.9066 2.9961 2.9970 3.3088 3.3169 3.3565 3.3657 4.3402 4.3424 4.3822 4.3861 6.5264 6.5315 6.9150 6.9172 7.4638 7.4710 7.7549 7.7581 8.2818 8.2898 8.6281 8.6315 9.2884 9.2952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3452 0.2748 ( 8735 PWs) bands (ev): -22.2128 -22.2128 -22.2037 -22.2037 -21.6829 -21.6829 -21.6787 -21.6787 -10.6692 -10.6690 -10.6653 -10.6648 -7.8342 -7.8257 -7.8115 -7.8058 -6.9571 -6.9431 -6.8973 -6.8838 -6.4732 -6.4721 -6.4172 -6.3952 -6.1470 -6.1438 -6.0928 -6.0673 -6.0545 -6.0361 -6.0099 -6.0091 -5.6865 -5.6240 -5.6058 -5.5860 -5.5478 -5.5347 -5.5190 -5.5118 -5.0103 -5.0046 -4.9913 -4.9431 -0.5380 -0.5331 -0.5193 -0.5176 0.3843 0.3869 0.3942 0.3946 0.8505 0.8522 0.8933 0.8938 2.7703 2.7812 2.8220 2.8335 2.8637 2.8696 2.9921 3.0059 3.1561 3.1712 3.1763 3.1920 4.3319 4.3330 4.4282 4.4301 6.7752 6.7768 6.8498 6.8535 7.7826 7.7863 7.8296 7.8342 8.6438 8.6481 8.6710 8.6739 9.3448 9.3486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.4442 0.2748 ( 8729 PWs) bands (ev): -22.2126 -22.2126 -22.2036 -22.2036 -21.6828 -21.6828 -21.6786 -21.6786 -10.6921 -10.6919 -10.6615 -10.6609 -7.8597 -7.8477 -7.7791 -7.7758 -6.9745 -6.9610 -6.9001 -6.8809 -6.4940 -6.4605 -6.4046 -6.3842 -6.1737 -6.1482 -6.1285 -6.0842 -6.0389 -6.0181 -6.0054 -5.9971 -5.6542 -5.6197 -5.6035 -5.5879 -5.5340 -5.5157 -5.4936 -5.4810 -5.0370 -5.0178 -4.9273 -4.9012 -0.5259 -0.5186 -0.3290 -0.3278 0.1558 0.1614 0.3247 0.3271 0.7933 0.7948 0.8617 0.8699 2.7957 2.8043 2.8231 2.8285 2.8591 2.8662 2.9922 2.9979 3.2334 3.2393 3.3447 3.3564 4.3140 4.3150 4.4271 4.4313 6.4499 6.4518 6.9407 6.9432 7.4565 7.4594 7.8837 7.8857 8.5416 8.5476 8.7659 8.7753 9.2574 9.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1810 0.2748 ( 8732 PWs) bands (ev): -22.2129 -22.2129 -22.2037 -22.2037 -21.6828 -21.6828 -21.6786 -21.6786 -10.6904 -10.6900 -10.6525 -10.6524 -7.8103 -7.8100 -7.6966 -7.6966 -6.9863 -6.9750 -6.9265 -6.9202 -6.5018 -6.4544 -6.4307 -6.4265 -6.2030 -6.1608 -6.1525 -6.1049 -6.0479 -6.0431 -5.9978 -5.9928 -5.6908 -5.6672 -5.6029 -5.5982 -5.5546 -5.5498 -5.5193 -5.5167 -5.0411 -5.0400 -4.9353 -4.8864 -0.4140 -0.4138 -0.1819 -0.1814 -0.0383 -0.0299 0.2626 0.2660 0.8577 0.8588 0.9072 0.9220 2.8408 2.8431 2.8714 2.8767 2.8933 2.9032 2.9071 2.9094 3.4379 3.4418 3.5359 3.5398 4.2970 4.3003 4.3872 4.3907 6.2458 6.2497 6.8323 6.8349 7.2838 7.2845 7.8734 7.8741 8.1678 8.1717 8.5144 8.5226 9.3699 9.3753 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 0.0000 0.0000 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 = 0.5000-0.0989 0.2748 ( 8729 PWs) bands (ev): -22.2126 -22.2126 -22.2036 -22.2036 -21.6828 -21.6828 -21.6786 -21.6786 -10.6921 -10.6919 -10.6615 -10.6610 -7.8597 -7.8477 -7.7791 -7.7758 -6.9745 -6.9610 -6.9001 -6.8809 -6.4940 -6.4605 -6.4047 -6.3842 -6.1737 -6.1482 -6.1286 -6.0842 -6.0389 -6.0181 -6.0054 -5.9971 -5.6542 -5.6197 -5.6035 -5.5879 -5.5340 -5.5157 -5.4936 -5.4810 -5.0370 -5.0178 -4.9273 -4.9012 -0.5259 -0.5186 -0.3290 -0.3278 0.1558 0.1614 0.3247 0.3271 0.7933 0.7948 0.8617 0.8699 2.7957 2.8043 2.8231 2.8284 2.8592 2.8662 2.9922 2.9979 3.2334 3.2393 3.3447 3.3564 4.3140 4.3150 4.4271 4.4313 6.4499 6.4518 6.9407 6.9432 7.4565 7.4594 7.8837 7.8857 8.5416 8.5476 8.7659 8.7753 9.2574 9.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0761 ev ! total energy = -362.93350448 Ry Harris-Foulkes estimate = -362.93350449 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.93889932 Ry hartree contribution = 57.68260202 Ry xc contribution = -108.18875509 Ry ewald contribution = -249.48845210 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2S3.save init_run : 9.30s CPU 4.96s WALL ( 1 calls) electrons : 228.72s CPU 127.82s WALL ( 1 calls) Called by init_run: wfcinit : 7.69s CPU 4.03s WALL ( 1 calls) potinit : 0.17s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 188.23s CPU 106.49s WALL ( 11 calls) sum_band : 34.55s CPU 18.24s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.13s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.24s CPU 0.12s WALL ( 11 calls) newd : 5.79s CPU 3.01s WALL ( 11 calls) mix_rho : 0.20s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.29s WALL ( 598 calls) cegterg : 180.80s CPU 102.63s WALL ( 286 calls) Called by sum_band: sum_band:bec : 10.79s CPU 5.48s WALL ( 286 calls) addusdens : 1.18s CPU 0.79s WALL ( 11 calls) Called by *egterg: h_psi : 114.72s CPU 62.19s WALL ( 1354 calls) s_psi : 13.13s CPU 6.85s WALL ( 1354 calls) g_psi : 0.12s CPU 0.06s WALL ( 1042 calls) cdiaghg : 43.04s CPU 27.69s WALL ( 1302 calls) cegterg:over : 6.70s CPU 3.74s WALL ( 1042 calls) cegterg:upda : 4.28s CPU 2.39s WALL ( 1042 calls) cegterg:last : 0.88s CPU 0.73s WALL ( 286 calls) cdiaghg:chol : 1.99s CPU 1.23s WALL ( 1302 calls) cdiaghg:inve : 1.24s CPU 0.77s WALL ( 1302 calls) cdiaghg:para : 2.34s CPU 1.55s WALL ( 2604 calls) Called by h_psi: h_psi:vloc : 86.60s CPU 47.45s WALL ( 1354 calls) h_psi:vnl : 27.96s CPU 14.65s WALL ( 1354 calls) add_vuspsi : 17.02s CPU 8.86s WALL ( 1354 calls) General routines calbec : 15.10s CPU 7.92s WALL ( 1640 calls) fft : 0.77s CPU 0.41s WALL ( 335 calls) ffts : 0.10s CPU 0.06s WALL ( 88 calls) fftw : 98.32s CPU 53.79s WALL ( 314616 calls) interpolate : 0.28s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 70.90s CPU 38.49s WALL ( 315039 calls) PWSCF : 4m 4.29s CPU 2m28.33s WALL This run was terminated on: 6:47:18 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=