Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:31:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 57 40 11 2649 1580 227 Max 59 41 12 2651 1595 232 Sum 4125 2923 815 190777 114329 16537 bravais-lattice index = 14 lattice parameter (alat) = 16.1763 a.u. unit-cell volume = 2711.1214 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 46.0000 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)= 16.176263 celldm(2)= 1.000000 celldm(3)= 0.839592 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.646561 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.646561 0.762862 0.000000 ) a(3) = ( 0.000000 0.000000 0.839592 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.847547 -0.000000 ) b(2) = ( 0.000000 1.310853 -0.000000 ) b(3) = ( 0.000000 0.000000 1.191055 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.1767194 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3814311 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4197960 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.1767194 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3814311 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4197960 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.3970182), wk = 0.0740741 k( 3) = ( 0.0000000 0.4369509 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.4369509 0.3970182), wk = 0.1481481 k( 5) = ( 0.3333333 0.2825155 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.2825155 0.3970182), wk = 0.1481481 k( 7) = ( 0.3333333 0.7194664 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.7194664 0.3970182), wk = 0.1481481 k( 9) = ( 0.3333333 -0.1544354 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.1544354 0.3970182), wk = 0.1481481 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 = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 190777 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 114329 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 412, 136) NL pseudopotentials 1.50 Mb ( 206, 476) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2650) G-vector shells 0.01 Mb ( 1354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.42 Mb ( 412, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 1.98 Mb ( 476, 2, 136) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 113.90809, renormalised to 114.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.49E-04, avg # of iterations = 6.3 total cpu time spent up to now is 22.7 secs total energy = -759.99966405 Ry Harris-Foulkes estimate = -760.59678058 Ry estimated scf accuracy < 0.77453659 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 5.6 total cpu time spent up to now is 32.2 secs total energy = -759.88039752 Ry Harris-Foulkes estimate = -761.12685232 Ry estimated scf accuracy < 3.35630244 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 4.6 total cpu time spent up to now is 40.4 secs total energy = -760.41615801 Ry Harris-Foulkes estimate = -760.44713216 Ry estimated scf accuracy < 0.07466478 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-05, avg # of iterations = 7.8 total cpu time spent up to now is 50.5 secs total energy = -760.43022552 Ry Harris-Foulkes estimate = -760.43389166 Ry estimated scf accuracy < 0.00918925 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-06, avg # of iterations = 4.9 total cpu time spent up to now is 58.8 secs total energy = -760.43174898 Ry Harris-Foulkes estimate = -760.43280955 Ry estimated scf accuracy < 0.00274902 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.7 total cpu time spent up to now is 66.9 secs total energy = -760.43231571 Ry Harris-Foulkes estimate = -760.43259687 Ry estimated scf accuracy < 0.00086297 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 73.3 secs total energy = -760.43243103 Ry Harris-Foulkes estimate = -760.43243118 Ry estimated scf accuracy < 0.00000497 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 4.0 total cpu time spent up to now is 82.2 secs total energy = -760.43243391 Ry Harris-Foulkes estimate = -760.43243412 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 89.3 secs total energy = -760.43243402 Ry Harris-Foulkes estimate = -760.43243404 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 96.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14297 PWs) bands (ev): -22.2177 -22.2177 -22.2117 -22.2117 -22.2077 -22.2077 -22.2071 -22.2071 -11.3373 -11.3373 -10.8827 -10.8827 -10.8052 -10.8052 -10.8018 -10.8018 -10.7586 -10.7586 -10.7538 -10.7538 -10.6020 -10.6020 -10.5469 -10.5469 -6.9811 -6.9811 -6.9204 -6.9204 -6.9050 -6.9050 -6.8951 -6.8951 -6.1562 -6.1562 -6.1041 -6.1041 -6.0680 -6.0680 -6.0531 -6.0531 -6.0490 -6.0490 -6.0407 -6.0407 -6.0186 -6.0186 -6.0144 -6.0144 -1.9849 -1.9849 -0.7705 -0.7705 -0.4372 -0.4372 -0.4211 -0.4211 -0.4093 -0.4093 -0.4059 -0.4059 -0.1204 -0.1204 -0.1014 -0.1014 -0.0892 -0.0892 -0.0590 -0.0590 0.3258 0.3258 0.5325 0.5325 0.6077 0.6077 1.0591 1.0591 1.1420 1.1420 1.2045 1.2045 1.3795 1.3795 1.4313 1.4313 1.4797 1.4797 1.4959 1.4959 1.6420 1.6420 1.7933 1.7933 1.8046 1.8046 1.8267 1.8267 1.8441 1.8441 1.8613 1.8613 1.9572 1.9572 1.9904 1.9904 2.0112 2.0112 2.0360 2.0360 2.1362 2.1362 2.1875 2.1875 3.3825 3.3825 3.6089 3.6089 6.7197 6.7197 7.8716 7.8716 8.5630 8.5630 9.1709 9.1709 9.2547 9.2547 9.4210 9.4210 9.5706 9.5706 9.6699 9.6699 9.7118 9.7118 9.9706 9.9706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3970 ( 14311 PWs) bands (ev): -22.2162 -22.2162 -22.2132 -22.2132 -22.2076 -22.2076 -22.2073 -22.2073 -11.2608 -11.2608 -11.0663 -11.0663 -10.7627 -10.7627 -10.7611 -10.7611 -10.7574 -10.7574 -10.7142 -10.7142 -10.6062 -10.6062 -10.5882 -10.5882 -6.9604 -6.9604 -6.9305 -6.9305 -6.8931 -6.8931 -6.8891 -6.8891 -6.1370 -6.1370 -6.0939 -6.0939 -6.0735 -6.0735 -6.0477 -6.0477 -6.0273 -6.0273 -6.0199 -6.0199 -6.0170 -6.0170 -6.0118 -6.0118 -1.7270 -1.7270 -1.1576 -1.1576 -0.4833 -0.4833 -0.4669 -0.4669 -0.2697 -0.2697 -0.2267 -0.2267 -0.1941 -0.1941 -0.1754 -0.1754 0.0267 0.0267 0.1008 0.1008 0.2408 0.2408 0.5003 0.5003 0.5318 0.5318 0.7109 0.7109 1.0328 1.0328 1.1708 1.1708 1.3058 1.3058 1.3538 1.3538 1.4916 1.4916 1.5600 1.5600 1.5992 1.5992 1.7378 1.7378 1.7818 1.7818 1.8028 1.8028 1.8668 1.8668 1.9195 1.9195 1.9607 1.9607 1.9746 1.9746 2.0060 2.0060 2.0647 2.0647 2.2508 2.2508 2.4688 2.4688 3.2212 3.2212 3.2392 3.2392 7.3896 7.3896 8.2452 8.2452 8.6916 8.6916 8.7995 8.7995 9.1091 9.1091 9.1776 9.1776 9.8940 9.8940 10.0941 10.0941 10.1188 10.1188 10.2148 10.2149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9843 0.9843 0.9436 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4370-0.0000 ( 14302 PWs) bands (ev): -22.2156 -22.2156 -22.2123 -22.2123 -22.2081 -22.2081 -22.2081 -22.2081 -11.2659 -11.2659 -11.0769 -11.0769 -10.7685 -10.7685 -10.7649 -10.7649 -10.7544 -10.7544 -10.7049 -10.7049 -10.5944 -10.5944 -10.5807 -10.5807 -6.9545 -6.9545 -6.9305 -6.9305 -6.8998 -6.8998 -6.8940 -6.8940 -6.1230 -6.1230 -6.0931 -6.0931 -6.0774 -6.0774 -6.0470 -6.0470 -6.0407 -6.0407 -6.0311 -6.0311 -6.0161 -6.0161 -6.0131 -6.0131 -1.7034 -1.7034 -1.1383 -1.1383 -0.4908 -0.4908 -0.4817 -0.4817 -0.2651 -0.2651 -0.2305 -0.2305 -0.1676 -0.1676 -0.1305 -0.1305 0.0249 0.0249 0.0698 0.0698 0.2622 0.2622 0.4592 0.4592 0.5071 0.5071 0.7060 0.7060 1.0790 1.0790 1.1259 1.1259 1.2896 1.2896 1.3438 1.3438 1.4701 1.4701 1.5401 1.5401 1.5936 1.5936 1.7053 1.7053 1.7737 1.7737 1.8022 1.8022 1.8754 1.8754 1.9428 1.9428 1.9658 1.9658 1.9893 1.9893 2.0188 2.0188 2.0601 2.0601 2.2587 2.2587 2.4917 2.4917 3.2457 3.2457 3.2679 3.2679 7.4825 7.4825 8.2095 8.2095 8.6273 8.6273 8.7576 8.7576 9.0686 9.0686 9.0936 9.0936 9.7420 9.7420 9.9902 9.9902 10.0391 10.0392 10.1305 10.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9127 0.9127 0.6705 0.6705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4370 0.3970 ( 14281 PWs) bands (ev): -22.2147 -22.2147 -22.2130 -22.2130 -22.2082 -22.2082 -22.2082 -22.2082 -11.2099 -11.2099 -11.1049 -11.1049 -10.8048 -10.8048 -10.7746 -10.7746 -10.7674 -10.7674 -10.7399 -10.7399 -10.5774 -10.5774 -10.5597 -10.5597 -6.9378 -6.9378 -6.9244 -6.9244 -6.8948 -6.8948 -6.8921 -6.8921 -6.1045 -6.1045 -6.0845 -6.0845 -6.0532 -6.0532 -6.0424 -6.0424 -6.0327 -6.0327 -6.0298 -6.0298 -6.0133 -6.0133 -6.0090 -6.0090 -1.5247 -1.5247 -1.2356 -1.2356 -0.4688 -0.4688 -0.4231 -0.4231 -0.2924 -0.2924 -0.2309 -0.2309 -0.2110 -0.2110 -0.1897 -0.1897 0.0466 0.0466 0.1372 0.1372 0.2794 0.2794 0.4903 0.4903 0.5273 0.5273 0.6844 0.6844 0.8705 0.8705 0.9729 0.9729 1.3054 1.3054 1.3507 1.3507 1.4576 1.4576 1.5590 1.5590 1.6285 1.6285 1.6677 1.6677 1.6925 1.6925 1.7570 1.7570 1.7729 1.7729 1.9073 1.9073 1.9319 1.9319 1.9967 1.9967 2.0242 2.0242 2.0529 2.0529 2.1060 2.1060 2.2936 2.2936 3.2328 3.2328 3.4371 3.4371 8.0173 8.0173 8.5778 8.5778 8.7356 8.7356 8.8829 8.8829 9.2002 9.2002 9.3104 9.3104 10.1298 10.1298 10.2516 10.2516 10.4136 10.4136 10.5422 10.5423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9641 0.9641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2825-0.0000 ( 14302 PWs) bands (ev): -22.2156 -22.2156 -22.2123 -22.2123 -22.2081 -22.2081 -22.2081 -22.2081 -11.2659 -11.2659 -11.0769 -11.0769 -10.7685 -10.7685 -10.7649 -10.7649 -10.7544 -10.7544 -10.7049 -10.7049 -10.5944 -10.5944 -10.5807 -10.5807 -6.9545 -6.9545 -6.9305 -6.9305 -6.8998 -6.8998 -6.8940 -6.8940 -6.1230 -6.1230 -6.0931 -6.0931 -6.0774 -6.0774 -6.0470 -6.0470 -6.0407 -6.0407 -6.0311 -6.0311 -6.0161 -6.0161 -6.0131 -6.0131 -1.7034 -1.7034 -1.1383 -1.1383 -0.4908 -0.4908 -0.4817 -0.4817 -0.2651 -0.2651 -0.2305 -0.2305 -0.1676 -0.1676 -0.1305 -0.1305 0.0249 0.0249 0.0698 0.0698 0.2622 0.2622 0.4592 0.4592 0.5071 0.5071 0.7060 0.7060 1.0790 1.0790 1.1259 1.1259 1.2896 1.2896 1.3438 1.3438 1.4701 1.4701 1.5401 1.5401 1.5936 1.5936 1.7053 1.7053 1.7737 1.7737 1.8022 1.8022 1.8754 1.8754 1.9428 1.9428 1.9658 1.9658 1.9893 1.9893 2.0188 2.0188 2.0601 2.0601 2.2587 2.2587 2.4917 2.4917 3.2457 3.2457 3.2679 3.2679 7.4825 7.4825 8.2095 8.2095 8.6273 8.6273 8.7576 8.7576 9.0686 9.0686 9.0936 9.0936 9.7420 9.7420 9.9902 9.9902 10.0391 10.0391 10.1305 10.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9127 0.9127 0.6705 0.6705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2825 0.3970 ( 14281 PWs) bands (ev): -22.2147 -22.2147 -22.2130 -22.2130 -22.2082 -22.2082 -22.2082 -22.2082 -11.2099 -11.2099 -11.1049 -11.1049 -10.8048 -10.8048 -10.7746 -10.7746 -10.7674 -10.7674 -10.7399 -10.7399 -10.5774 -10.5774 -10.5597 -10.5597 -6.9378 -6.9378 -6.9244 -6.9244 -6.8948 -6.8948 -6.8921 -6.8921 -6.1045 -6.1045 -6.0845 -6.0845 -6.0532 -6.0532 -6.0424 -6.0424 -6.0327 -6.0327 -6.0298 -6.0298 -6.0133 -6.0133 -6.0090 -6.0090 -1.5247 -1.5247 -1.2356 -1.2356 -0.4688 -0.4688 -0.4231 -0.4231 -0.2924 -0.2924 -0.2309 -0.2309 -0.2110 -0.2110 -0.1897 -0.1897 0.0466 0.0466 0.1372 0.1372 0.2794 0.2794 0.4903 0.4903 0.5273 0.5273 0.6844 0.6844 0.8705 0.8705 0.9729 0.9729 1.3054 1.3054 1.3507 1.3507 1.4576 1.4576 1.5590 1.5590 1.6285 1.6285 1.6677 1.6677 1.6925 1.6925 1.7570 1.7570 1.7729 1.7729 1.9073 1.9073 1.9319 1.9319 1.9967 1.9967 2.0242 2.0242 2.0529 2.0529 2.1060 2.1060 2.2936 2.2936 3.2328 3.2328 3.4371 3.4371 8.0173 8.0173 8.5778 8.5778 8.7356 8.7356 8.8829 8.8829 9.2002 9.2002 9.3104 9.3104 10.1298 10.1299 10.2516 10.2516 10.4138 10.4139 10.5423 10.5423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9641 0.9641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7195-0.0000 ( 14279 PWs) bands (ev): -22.2132 -22.2132 -22.2126 -22.2126 -22.2111 -22.2111 -22.2072 -22.2072 -11.2797 -11.2797 -11.0675 -11.0675 -10.7779 -10.7779 -10.7605 -10.7605 -10.7538 -10.7538 -10.7156 -10.7156 -10.5871 -10.5871 -10.5632 -10.5632 -6.9608 -6.9608 -6.9289 -6.9289 -6.9033 -6.9033 -6.8902 -6.8902 -6.1375 -6.1375 -6.0767 -6.0767 -6.0740 -6.0740 -6.0724 -6.0724 -6.0288 -6.0288 -6.0222 -6.0222 -6.0219 -6.0219 -6.0169 -6.0169 -1.7273 -1.7273 -1.0747 -1.0747 -0.5074 -0.5074 -0.4646 -0.4646 -0.2632 -0.2632 -0.2306 -0.2306 -0.1773 -0.1773 -0.1008 -0.1008 0.0377 0.0377 0.0981 0.0981 0.2468 0.2468 0.4332 0.4332 0.5168 0.5168 0.7000 0.7000 1.0411 1.0411 1.1630 1.1630 1.2827 1.2827 1.3277 1.3277 1.4110 1.4110 1.5432 1.5432 1.5885 1.5885 1.6216 1.6216 1.7841 1.7841 1.8088 1.8088 1.8962 1.8962 1.9185 1.9185 1.9751 1.9751 1.9907 1.9907 2.0398 2.0398 2.0655 2.0655 2.2486 2.2486 2.5499 2.5499 3.2193 3.2193 3.2803 3.2803 7.7558 7.7558 8.1484 8.1484 8.6876 8.6876 8.7922 8.7922 8.9928 8.9928 9.1802 9.1802 9.4129 9.4129 9.7836 9.7836 10.0958 10.0958 10.1704 10.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.4498 0.4498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7195 0.3970 ( 14274 PWs) bands (ev): -22.2130 -22.2130 -22.2127 -22.2127 -22.2101 -22.2101 -22.2082 -22.2082 -11.2214 -11.2214 -11.1051 -11.1051 -10.8023 -10.8023 -10.7788 -10.7788 -10.7700 -10.7700 -10.7351 -10.7351 -10.5734 -10.5734 -10.5469 -10.5469 -6.9385 -6.9385 -6.9150 -6.9150 -6.9072 -6.9072 -6.8934 -6.8934 -6.1061 -6.1061 -6.0686 -6.0686 -6.0585 -6.0585 -6.0508 -6.0508 -6.0345 -6.0345 -6.0306 -6.0306 -6.0194 -6.0194 -6.0116 -6.0116 -1.5250 -1.5250 -1.1929 -1.1929 -0.4842 -0.4842 -0.4248 -0.4248 -0.2844 -0.2844 -0.2257 -0.2257 -0.1908 -0.1908 -0.1700 -0.1700 0.0697 0.0697 0.1219 0.1219 0.2636 0.2636 0.4712 0.4712 0.5360 0.5360 0.6748 0.6748 0.8639 0.8639 0.9660 0.9660 1.2845 1.2845 1.3337 1.3337 1.4550 1.4550 1.5109 1.5109 1.6087 1.6087 1.6554 1.6554 1.6717 1.6717 1.7582 1.7582 1.7805 1.7805 1.9060 1.9060 1.9437 1.9437 2.0046 2.0046 2.0249 2.0249 2.0767 2.0767 2.1120 2.1120 2.2951 2.2951 3.3005 3.3005 3.4400 3.4400 8.0812 8.0812 8.4850 8.4850 8.6831 8.6831 8.9549 8.9549 9.2112 9.2112 9.2833 9.2833 9.9911 9.9911 10.2113 10.2114 10.3210 10.3210 10.6608 10.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1568 0.1568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1544 0.0000 ( 14308 PWs) bands (ev): -22.2152 -22.2152 -22.2117 -22.2117 -22.2102 -22.2102 -22.2071 -22.2071 -11.3523 -11.3523 -10.8830 -10.8830 -10.8054 -10.8054 -10.8016 -10.8016 -10.7751 -10.7751 -10.7538 -10.7538 -10.5602 -10.5602 -10.5465 -10.5465 -6.9806 -6.9806 -6.9390 -6.9390 -6.8981 -6.8981 -6.8923 -6.8923 -6.1527 -6.1527 -6.1103 -6.1103 -6.0830 -6.0830 -6.0775 -6.0775 -6.0383 -6.0383 -6.0233 -6.0233 -6.0212 -6.0212 -6.0170 -6.0170 -1.9823 -1.9823 -0.7077 -0.7077 -0.4221 -0.4221 -0.4122 -0.4122 -0.4093 -0.4093 -0.4011 -0.4011 -0.1320 -0.1320 -0.0920 -0.0920 -0.0659 -0.0659 -0.0586 -0.0586 0.3501 0.3501 0.5465 0.5465 0.6204 0.6204 1.0874 1.0874 1.1427 1.1427 1.1656 1.1656 1.3645 1.3645 1.3723 1.3723 1.4189 1.4189 1.4568 1.4568 1.4964 1.4964 1.7655 1.7655 1.8119 1.8119 1.8341 1.8341 1.8498 1.8498 1.8851 1.8851 1.9780 1.9780 2.0260 2.0260 2.0395 2.0395 2.0677 2.0677 2.1100 2.1100 2.1853 2.1853 3.3777 3.3777 3.6156 3.6156 7.2432 7.2432 7.8314 7.8314 8.6770 8.6770 8.6899 8.6899 8.9704 8.9704 9.1364 9.1364 9.4369 9.4369 9.4525 9.4525 9.7218 9.7218 10.0473 10.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1544 0.3970 ( 14277 PWs) bands (ev): -22.2141 -22.2141 -22.2123 -22.2123 -22.2096 -22.2096 -22.2081 -22.2081 -11.2748 -11.2748 -11.0759 -11.0759 -10.7756 -10.7756 -10.7649 -10.7649 -10.7566 -10.7566 -10.7044 -10.7044 -10.5808 -10.5808 -10.5730 -10.5730 -6.9544 -6.9544 -6.9294 -6.9294 -6.9011 -6.9011 -6.8980 -6.8980 -6.1230 -6.1230 -6.0870 -6.0870 -6.0772 -6.0772 -6.0571 -6.0571 -6.0401 -6.0401 -6.0321 -6.0321 -6.0188 -6.0188 -6.0152 -6.0152 -1.7017 -1.7017 -1.0931 -1.0931 -0.5014 -0.5014 -0.4815 -0.4815 -0.2656 -0.2656 -0.2309 -0.2309 -0.1303 -0.1303 -0.1179 -0.1179 0.0267 0.0267 0.0710 0.0710 0.2641 0.2641 0.4468 0.4468 0.4772 0.4772 0.7104 0.7104 1.0731 1.0731 1.1208 1.1208 1.2776 1.2776 1.3290 1.3290 1.4252 1.4252 1.5341 1.5341 1.5900 1.5900 1.6420 1.6420 1.7742 1.7742 1.8042 1.8042 1.8888 1.8888 1.9426 1.9426 1.9719 1.9719 2.0047 2.0047 2.0266 2.0266 2.0608 2.0608 2.2502 2.2502 2.5310 2.5310 3.2638 3.2638 3.2682 3.2682 7.6790 7.6790 8.1456 8.1456 8.6294 8.6294 8.7548 8.7548 9.0328 9.0328 9.0773 9.0773 9.5737 9.5737 9.7621 9.7621 9.9947 9.9947 10.2335 10.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7335 0.7335 0.6658 0.6658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.2776 ev ! total energy = -760.43243403 Ry Harris-Foulkes estimate = -760.43243404 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -320.37611953 Ry hartree contribution = 223.25649444 Ry xc contribution = -253.56133786 Ry ewald contribution = -409.75045673 Ry smearing contrib. (-TS) = -0.00101435 Ry convergence has been achieved in 10 iterations Writing output data file Rb2CuCl4.save init_run : 2.98s CPU 3.19s WALL ( 1 calls) electrons : 88.46s CPU 89.35s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.48s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 74.70s CPU 75.37s WALL ( 11 calls) sum_band : 11.44s CPU 11.58s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 2.29s CPU 2.33s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 230 calls) cegterg : 71.56s CPU 72.13s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.85s CPU 1.85s WALL ( 110 calls) addusdens : 1.23s CPU 1.24s WALL ( 11 calls) Called by *egterg: h_psi : 42.99s CPU 43.55s WALL ( 604 calls) s_psi : 5.36s CPU 5.38s WALL ( 604 calls) g_psi : 0.05s CPU 0.06s WALL ( 484 calls) cdiaghg : 17.72s CPU 17.76s WALL ( 584 calls) cegterg:over : 2.78s CPU 2.82s WALL ( 484 calls) cegterg:upda : 2.18s CPU 2.18s WALL ( 484 calls) cegterg:last : 0.80s CPU 0.80s WALL ( 110 calls) cdiaghg:chol : 0.85s CPU 0.84s WALL ( 584 calls) cdiaghg:inve : 0.60s CPU 0.66s WALL ( 584 calls) cdiaghg:para : 1.32s CPU 1.28s WALL ( 1168 calls) Called by h_psi: h_psi:vloc : 32.83s CPU 33.36s WALL ( 604 calls) h_psi:vnl : 10.07s CPU 10.09s WALL ( 604 calls) add_vuspsi : 5.52s CPU 5.48s WALL ( 604 calls) General routines calbec : 6.25s CPU 6.31s WALL ( 714 calls) fft : 0.22s CPU 0.18s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 37.37s CPU 38.02s WALL ( 188636 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 22.21s CPU 22.54s WALL ( 189059 calls) PWSCF : 1m37.57s CPU 1m41.23s WALL This run was terminated on: 6:33:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=